 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        750
**************************************************
     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
--------------------------------------------------
       202   135   740
**************************************************
     Basis set for La
--------------------------------------------------
          1      1
         11      8
          1      3
         26      8
          1      5
         14      8
         11      7
         31      8
         31      6
         26      7
         10      6
         26      6
         16      6
         14      7
         21      8
         16      4
        455      5
         12      8
         31      5
         26      5
         31      4
         64      3
         86      2
         11      3
         11      4
         36      8
        272      1
        587      8
         12      3
        176      2
         12      5
         80      4
         12      7
         13      1
         13      2
         13      3
         13      4
         31      2
        380      7
         61      8
         34      4
         14      1
         14      2
         14      3
        676      1
         14      5
         14      6
         26      4
         21      7
         31      3
        568      5
         21      5
         21      4
         26      3
         26      2
         26      1
         18      1
         18      2
         18      3
         18      4
         18      5
         18      6
         18      7
         18      8
        236      3
         19      2
        508      8
         19      4
        731      8
         19      6
        331      8
         19      8
         20      1
         20      2
         20      3
        369      4
         20      5
         20      6
         20      7
         20      8
         21      1
         21      2
         21      3
         22      1
         22      3
         22      4
         22      5
         22      6
         22      7
         22      8
         23      1
         23      2
         23      3
         23      4
         23      5
         23      6
        379      3
         23      8
         24      1
         24      2
         24      3
         24      4
         24      5
         24      6
         24      7
         24      8
         25      1
         25      2
         25      3
         25      4
         25      5
         25      6
         25      7
         25      8
         29      6
         30      1
         30      2
         30      4
         30      6
         31      1
         47      2
         57      5
         58      4
         60      4
         62      1
         63      3
         70      5
         73      5
         78      4
         79      4
         82      4
         83      4
         85      2
        112      4
        113      4
        122      2
        131      4
        134      3
        136      2
        147      6
        150      2
        166      1
        173      3
        179      6
        221      6
        228      1
        230      6
        232      8
        233      8
        234      8
        237      3
        245      3
        279      4
        280      4
        304      5
        306      4
        313      8
        327      2
        339      6
        343      2
        364      4
        365      3
        366      3
        367      3
        368      4
        376      7
        377      7
        391      2
        392      8
        401      6
        410      7
        411      7
        452      8
        453      8
        454      8
        476      5
        487      6
        490      1
        502      5
        507      8
        513      2
        522      2
        527      7
        528      7
        532      6
        545      8
        547      2
        567      4
        574      7
        579      1
        580      3
        581      3
        598      4
        599      4
        608      5
        636      4
        637      4
        641      3
        650      8
        674      3
        675      3
        730      7
**************************************************
     Basis set for Mn
--------------------------------------------------
          1      9
          1     10
          1     11
          1     12
          1     13
          1     14
          1     15
          1     16
        235     16
          4     10
         56     10
          4     12
        571     14
        100      9
          5     14
         10     16
         10     15
         10     14
         10     13
         31     15
         10     12
         10     11
         10     10
          8     10
         21     16
         10      9
         20     16
         21      9
         21     10
         21     11
         21     12
         21     14
         21     15
         22     16
         35      9
         35     13
         36      9
         36     13
         38     13
         39      9
         40     12
         41     12
         42     16
         43     15
         44     13
         46     10
         48     13
         49      9
         50     13
         51      9
         52     11
         53     16
         59     16
         66     10
         67     16
         68     16
         69     10
         71     12
         73     11
         76     10
         81     16
         89     15
         98     11
        102      9
        117     11
        123     12
        130     11
        132     15
        143     11
        145      9
        146      9
        154      9
        156     12
        159     15
        183     14
        185     12
        193     11
        207     10
        223      9
        226      9
        239     16
        247     10
        250     16
        263     14
        278     15
        286     15
        300     10
        309     11
        325     10
        326     16
        335     13
        337     15
        348     10
        349     12
        350     13
        356      9
        358     11
        384     12
        398     14
        409     13
        418     14
        434     12
        456     13
        456     15
        465     12
        466     14
        486     15
        544     12
        555     11
        563     13
        566     12
        577     14
        578     15
        593     16
        619     14
        625     14
        628     14
        635     16
        639      9
        642     15
        643      9
        645     11
        653     12
        690     13
        691     14
        700     15
        702     13
        707      9
        708      9
        710     12
        726      9
        734     11
        742     15
        746     13
        747     13
**************************************************
     Basis set for O 
--------------------------------------------------
          1     17
         10     40
        141     37
         16     39
         10     38
         12     40
          1     23
         21     40
         26     38
          2     38
        686     23
         14     40
         33     31
          3     36
         26     26
          1     32
          1     33
        536     24
         31     40
         21     39
          4     31
        140     18
         16     37
         14     39
         77     18
         26     22
         26     19
         14     38
        456     36
        296     19
        144     33
         14     37
         11     39
         16     36
          4     22
        361     32
         37     29
        165     17
         16     35
        211     22
        485     25
        101     32
         10     25
        276     22
         21     38
         16     33
         16     32
        271     18
         21     37
         32     23
         10     21
        316     34
         10     20
        220     39
        231     18
         28     26
        471     37
         10     17
         21     36
        386     35
        285     34
         11     19
        750     38
         11     21
        561     38
         11     23
         11     24
         11     25
        210     38
         11     27
        126     21
         11     29
         11     30
         11     31
         11     32
        256     22
         12     18
         12     19
        446     24
        501     28
        346     33
         45     26
        106     38
        400     21
         12     26
         12     27
         12     28
         12     29
         12     30
        431     38
         12     32
         12     33
        430     18
         12     35
        121     26
        186     26
         13     19
        521     40
         13     21
        261     26
         13     23
         13     24
         13     25
        301     37
        426     19
        151     29
        661     28
        206     40
         13     31
         13     32
        666     40
        196     23
        201     30
        621     26
         13     37
         13     38
        175     23
        375     17
         14     17
         14     18
         14     19
        640     36
         14     21
         14     22
        436     22
        355     34
        421     40
         14     26
        606     33
         14     28
        526     40
         14     30
         14     31
         14     32
        570     19
         14     34
         14     35
         25     38
         21     35
        171     27
         21     34
         31     36
         25     35
         21     33
         21     32
         75     25
         31     31
        390     18
         16     28
         21     31
         25     32
         21     30
        225     22
         21     29
         16     27
         21     28
         16     26
         25     28
         31     30
         25     26
         16     25
         16     17
         21     27
         16     19
         16     20
         31     28
         16     22
         16     23
         16     24
         17     26
         18     17
         18     26
         18     29
         18     38
        511     24
         19     18
         19     19
         19     20
         19     21
         19     22
         19     23
         19     24
         19     25
        706     32
         19     27
        689     30
         19     29
         19     31
         19     32
         19     33
         19     35
         19     36
         19     38
         19     39
         20     17
         20     18
         20     19
         20     20
         20     21
         20     22
        541     23
         20     24
        576     21
         20     26
         20     27
         20     28
         20     29
         20     30
         20     31
         20     32
         20     33
         20     34
         20     35
         20     36
         20     37
         20     38
        729     37
         20     40
         21     17
         21     18
         21     19
         21     20
         21     21
         21     22
         21     23
         21     24
         21     25
         21     26
         22     19
         22     20
         22     21
         22     25
         22     26
         22     32
         22     38
         23     20
         23     32
         24     20
         24     26
         24     28
         24     29
         24     30
         24     32
         24     33
         24     34
         24     35
         24     38
         24     40
         25     22
         27     35
         54     35
         55     20
         65     20
         72     24
         73     24
         74     38
         84     22
         87     34
         88     27
         90     38
         91     35
         92     20
         93     37
         94     23
         95     28
         96     38
         97     20
         99     29
        103     34
        104     36
        105     24
        106     26
        107     38
        108     26
        109     26
        110     26
        111     17
        114     26
        115     38
        116     23
        118     26
        119     38
        120     26
        124     27
        125     37
        127     26
        128     29
        129     35
        133     27
        135     20
        137     40
        138     40
        139     18
        142     17
        143     24
        148     35
        149     23
        152     34
        153     35
        155     28
        157     20
        158     25
        160     24
        161     35
        162     35
        163     21
        164     29
        167     21
        168     26
        169     26
        170     25
        172     25
        174     36
        177     23
        178     30
        179     18
        180     30
        181     28
        182     20
        184     37
        187     24
        188     24
        189     31
        190     33
        191     23
        192     40
        194     23
        194     28
        195     28
        197     30
        198     40
        199     37
        200     30
        202     20
        203     23
        204     40
        205     40
        208     38
        209     20
        212     37
        213     18
        214     30
        215     18
        216     40
        217     28
        218     22
        219     33
        220     27
        222     26
        224     27
        227     22
        229     39
        238     40
        240     27
        241     38
        242     33
        243     39
        244     39
        246     38
        248     33
        249     35
        251     28
        252     33
        253     37
        254     37
        255     40
        257     22
        258     17
        259     19
        260     34
        261     23
        262     37
        264     29
        265     24
        266     19
        267     28
        268     23
        269     35
        270     32
        273     35
        274     20
        275     21
        276     17
        277     23
        278     23
        279     19
        281     21
        281     33
        282     31
        283     39
        284     34
        287     29
        288     31
        289     30
        290     31
        291     28
        292     39
        293     17
        294     22
        295     22
        295     29
        297     32
        298     20
        299     22
        302     38
        302     39
        303     18
        305     28
        307     17
        307     19
        308     38
        310     34
        311     26
        312     28
        314     34
        315     31
        317     34
        318     30
        318     34
        319     39
        320     28
        321     27
        322     21
        323     21
        324     20
        326     39
        328     20
        329     35
        330     23
        332     35
        333     27
        334     17
        334     18
        336     21
        337     40
        338     40
        340     37
        341     33
        342     29
        344     29
        345     29
        347     27
        351     32
        352     40
        353     29
        354     34
        357     24
        358     24
        359     22
        360     35
        362     32
        363     40
        369     24
        370     36
        371     36
        372     31
        373     25
        374     36
        378     31
        381     21
        382     35
        383     35
        385     19
        387     40
        388     40
        389     30
        393     32
        394     33
        395     23
        396     36
        397     20
        398     20
        399     37
        399     39
        402     37
        403     40
        404     18
        405     24
        406     36
        407     20
        408     29
        412     29
        413     23
        414     20
        415     20
        416     32
        417     34
        419     40
        420     37
        422     40
        423     37
        424     18
        425     32
        427     19
        428     22
        429     19
        432     25
        433     24
        435     17
        437     32
        438     26
        439     38
        440     39
        441     29
        442     23
        443     17
        444     37
        445     17
        447     39
        448     38
        449     23
        450     20
        451     29
        455     36
        456     30
        456     34
        457     20
        458     34
        459     21
        460     24
        461     31
        462     31
        463     23
        464     34
        467     36
        468     36
        469     36
        470     23
        470     25
        472     24
        473     37
        474     25
        475     38
        477     17
        478     25
        479     30
        480     23
        481     33
        482     33
        483     26
        484     26
        488     27
        489     23
        491     30
        492     27
        493     28
        494     28
        495     38
        496     21
        497     21
        498     37
        499     27
        500     19
        503     19
        504     20
        505     18
        506     20
        509     40
        510     24
        512     28
        514     17
        515     34
        516     19
        517     26
        518     33
        519     23
        520     23
        522     17
        522     40
        523     30
        523     37
        524     23
        525     24
        529     32
        530     37
        531     36
        533     23
        534     25
        535     32
        537     30
        538     25
        539     25
        540     23
        542     38
        543     34
        546     35
        548     23
        548     28
        549     35
        550     29
        551     27
        552     39
        553     39
        554     33
        556     18
        557     31
        558     32
        559     27
        560     25
        562     32
        564     24
        565     25
        566     25
        569     21
        572     35
        573     39
        575     40
        582     34
        583     26
        584     38
        585     38
        586     22
        588     22
        589     29
        590     20
        591     37
        592     39
        593     38
        594     33
        595     24
        596     35
        597     24
        600     19
        601     34
        602     34
        603     24
        604     40
        605     26
        607     31
        609     31
        610     23
        611     32
        612     32
        613     32
        614     21
        614     32
        615     40
        616     40
        617     22
        618     37
        620     26
        621     25
        622     38
        623     38
        624     28
        626     22
        627     18
        629     28
        630     20
        631     40
        632     18
        633     19
        634     37
        635     37
        638     18
        639     18
        639     27
        644     21
        646     26
        647     37
        648     28
        649     28
        651     37
        652     32
        654     26
        655     25
        656     26
        657     25
        658     22
        659     22
        660     22
        662     37
        663     35
        664     40
        665     18
        667     38
        668     35
        669     28
        670     33
        671     33
        672     29
        673     27
        677     40
        678     19
        679     28
        680     38
        681     26
        682     23
        683     36
        684     19
        685     23
        687     31
        688     40
        692     18
        693     27
        694     23
        695     30
        696     34
        697     25
        698     25
        699     26
        701     20
        702     34
        703     17
        704     20
        705     35
        709     37
        711     33
        712     20
        713     18
        714     24
        715     25
        716     26
        717     28
        718     34
        719     34
        720     31
        720     34
        721     39
        722     39
        723     18
        724     36
        725     34
        727     34
        728     34
        732     21
        733     18
        735     32
        736     25
        737     28
        738     30
        739     38
        740     38
        741     20
        743     37
        744     27
        745     25
        747     36
        748     34
        749     17
**************************************************
     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.)
--------------------------------------------------
   7.95857161446432       5.070713294970866E-002 -4.040251484894323E-002
  5.012288085603386E-002   7.91104032066163      -4.322672607346088E-002
 -4.152176863883272E-002 -4.522435751006789E-002   7.99208938228105     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138642802947882       0.192940932510315       4.879424929953662E-002
   4.20141873176611       0.158880735975813       4.234243236617240E-002
  0.228612235847059        4.07975827823546       1.227752405196734E-002
   7.88643526077623        7.72205389353256        3.94699310068469     
   4.14529989663888        4.19701955625009       3.611579073607701E-003
   3.84410978467907        7.78934739498526        3.97863774134387     
   7.77999472654041        3.84968610865646        3.95165587489208     
   3.88403470312239        3.76537991418057        3.98571143330853     
   2.01140938031228        1.97920456752521        2.01704547209805     
   5.99065407529417        2.00428815403983        1.99691709267551     
   2.03627262853029        5.93452336917935        1.99538152470264     
   6.01563290128182        5.95961404584390        1.97536731177847     
   1.99083732730782        1.95640412032127        6.01281630604986     
   5.97008289565560        1.98157880809330        5.99272311115119     
   2.01599062339157        5.91175693358331        5.99142449193378     
   5.99525795476016        5.93742509649090        5.97136314949919     
   2.24531984464859        1.57294685358452       0.157326231404151     
   1.74898297427842        7.89937592853561        2.36718050384384     
   7.89461981448478        2.36185069419045        1.61021833585489     
   5.55981845656414        2.27794875721529       0.126365359418211     
   6.31473115106833       0.136851380113332        1.60492026016661     
   4.08663051886298        1.64706015484170        2.38353455329996     
   1.60844460396842        6.18622288672572       0.129235696586554     
   2.32388630812165        3.96965198501514        1.62327159151487     
   7.90274149920269        5.66736701772891        2.37100498746430     
   6.29434506287011        5.54538309017969       6.335529764155641E-002
   5.66622667470626        3.87169808988448        2.38832521727580     
   4.12869972831712        6.25201073858464        1.57959692364721     
   1.77774549738334        2.38616198052497        3.87662342822404     
   1.76282328045591        7.86315069947164        5.65903397192346     
  2.815895661791259E-003   2.19936062006284        6.33865431362103     
   6.42186072388379        1.73020192910728        3.86709883007877     
   6.27036638123706        7.88358566014658        6.29160080941027     
   3.97894619331118        1.71416461517470        5.68655647590158     
   2.46427028252399        5.68278931408554        3.86137152263587     
   2.26984160135502        3.96102686345549        6.32325036967173     
  4.199908863209400E-002   5.62835050015432        5.65160639984121     
   5.73706133595336        6.37446230373849        3.88711751768422     
   5.72067494618853        3.99070973370183        5.65115650059564     
   3.98967950422909        6.19623180889355        6.33052870433160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.531757937511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.534687212423920E-002  0.300298248284584       0.212949231763172     
  5.111283065375608E-002  2.597325208151459E-002  0.131871101010019     
  1.546599710805372E-002 -0.247591034574134       0.355445667634561     
 -1.084945472962603E-002 -6.040575495256989E-003 -0.138646642245394     
  1.181988224611202E-002  7.562999232241776E-003  0.138640549690058     
 -1.431622554882832E-002  0.246940275361674      -0.357344355885616     
 -5.180443221322660E-002 -2.626579295330095E-002 -0.132626294192033     
 -1.141746068395494E-002 -0.299594129789052      -0.215117220307984     
  5.226226089062874E-004 -9.150964830783507E-004 -1.810997501043865E-003
  3.697064714889674E-004 -5.839005127442911E-004 -8.389133754153021E-004
  1.612967608281245E-003 -2.350537924635244E-003 -5.371708539551935E-004
 -5.461189400627993E-004  9.674533592458845E-004 -1.154860897595439E-003
  1.173363754691349E-003  1.090215416838120E-003  1.171872146719493E-003
  1.367613973104534E-003  7.437761518542861E-004 -1.019538731777726E-004
 -6.953921062409676E-004  3.637428505576338E-003 -1.040326386487584E-003
 -1.309002725577751E-003 -2.553865526061736E-003 -1.559757742706845E-003
  3.486522516501006E-002  0.172272176724287       -1.24878011245737     
  0.138661898475706       0.114688098578443      -0.147413137683288     
  0.946826998857417       0.108433135018791      -9.257256917365564E-002
  5.090338201771908E-002  3.196551516489920E-002  -1.70879644210178     
 -9.493626473084675E-002  -1.02372452803124       7.411248794081337E-003
 -0.946414620767444      -0.109967554930040       9.177164768572434E-002
  0.170479939774547      -9.960565364510618E-002 -0.837388916940906     
 -0.139619699309942      -0.112217871568089       0.148922973658742     
  0.828430574605570      -5.007017843472787E-002 -8.176336712086606E-002
 -0.215621247852015       0.232510226816474      -0.566893137563279     
  9.646865235413211E-002   1.02442499078274      -4.999183742369755E-003
 -0.828640872734471       5.107306719373703E-002  7.993363018981989E-002
 -3.434190301129633E-002 -0.176948409155924        1.24759144132602     
  0.135540382504816       0.294757180825617      -1.495089523735930E-002
  0.178185522151672      -7.011501244383488E-002 -0.173482303879352     
 -5.221483257989709E-002 -3.132149035854258E-002   1.70965995018527     
 -0.155888323625226       6.960125513827893E-002 -0.132621662480511     
 -0.176873824402925       6.759817496247396E-002  0.176304001697144     
 -0.170269843398397       0.100377413633840       0.837835046903730     
 -0.139817178206780      -0.295588981913111       1.696562706149493E-002
  0.119424888868119       8.200538278218027E-002  9.912740314826164E-002
  0.216470986090660      -0.234558434803391       0.567640131202555     
  0.152932669398660      -6.696089796305599E-002  0.131859669319036     
 -0.116305463038527      -8.583243394772440E-002 -9.516703787114832E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -69.8636524321876       -72.5774979723821       -82.5119472629747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.272863682676508        6.35461545899671        8.53226470909117     
**************************************************
     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.)
--------------------------------------------------
   7.95836366749427       4.886818421088956E-002 -4.077159740854517E-002
  5.011960432498330E-002   7.90915097773923      -4.490139428689636E-002
 -4.151997066329830E-002 -4.522239920503716E-002   7.99174330884385     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138691788527146       0.192978971790938       4.889813702385878E-002
   4.20139239764161       0.157914032877510       4.206151628516420E-002
  0.228679111987068        4.07863163011109       1.144706199462038E-002
   7.88626363206075        7.71827818556686        3.94490300633611     
   4.14511002987692        4.19518997961494       2.650546599227914E-003
   3.84411419876487        7.78664188324944        3.97644332922375     
   7.77998240703044        3.84696007674405        3.95018503821307     
   3.88385127562829        3.76363850045716        3.98469438485331     
   2.01142414338595        1.97824238807915        2.01651723622616     
   5.99062263678335        2.00229669532277        1.99648972576427     
   2.03636633655205        5.93242475056639        1.99389260313021     
   6.01544336436452        5.95714919871573        1.97392478890523     
   1.99099278672470        1.95523958862110        6.01209185756469     
   5.97007154270330        1.97995107628219        5.99179869833980     
   2.01593019883733        5.90986202646402        5.98974953256323     
   5.99510977011146        5.93443967689241        5.96965481821377     
   2.24537072929783        1.57179658124343       0.154348431328605     
   1.74941511911075        7.89740063143647        2.36514416599455     
   7.89668022892072        2.36019152795168        1.60846193295367     
   5.55964441037155        2.27581570817353       0.121670194761643     
   6.31440047081238       0.133170721971304        1.60475988933729     
   4.08412810336823        1.64541382559126        2.38329486231182     
   1.60868224033551        6.18493374139159       0.126288735356510     
   2.32309237482208        3.96803654411850        1.62220814072995     
   7.90385357974877        5.66461195305320        2.36950795612346     
   6.29379209634678        5.54323366897187       6.042776679599965E-002
   5.66653109862518        3.87224370529503        2.38665099447624     
   4.12649247662664        6.24976424788742        1.57856887552725     
   1.77808415698344        2.38478290739643        3.87884237662941     
   1.76307306531675        7.86106991941196        5.65688247555937     
  2.983352153349100E-003   2.19872202032492        6.33760946539829     
   6.42163578219249        1.72835917488400        3.87038990586871     
   6.26979826858979        7.88078174438186        6.28964465623049     
   3.97862375670708        1.71313751756646        5.68637020183815     
   2.46408662337440        5.68091869794496        3.86194131159950     
   2.26916296882585        3.95845482029538        6.32178458760693     
  4.279957407062350E-002   5.62691844139013        5.65051261065809     
   5.73790299587131        6.37106579971069        3.88657374192281     
   5.72046252510665        3.98815467583030        5.65009211720440     
   3.98888244169207        6.19428589836017        6.32837901019483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.631327087161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.834614501518082E-003  0.281293007541799       0.229085774603727     
  4.395103598831769E-002  4.218121765923650E-002  0.186149038348735     
  1.573964189273368E-002 -0.251745155187649       0.388677599578717     
  6.143211407466417E-003 -8.740446982191849E-003 -0.160908853199138     
 -7.589343857028665E-004  7.853834444223440E-003  0.160191857175335     
 -1.627320374744591E-002  0.252499587889002      -0.391578787254861     
 -4.389201335941326E-002 -4.063482148401448E-002 -0.186030709181756     
 -1.826120090311741E-003 -0.281466293037720      -0.232957995893952     
 -1.617301876056814E-004 -2.478844047989361E-003 -2.296959664517459E-003
 -1.443201979240523E-003  5.070757119665330E-003 -1.001536883090443E-002
 -6.732900832144718E-004  4.110741004515505E-003  2.389957690296643E-003
 -1.766016593365115E-003 -1.982569436612423E-003 -4.764821883765331E-003
 -6.946954307300970E-004  1.087072427627453E-003  2.668853344838100E-004
 -1.164021585448697E-003 -2.715199605830015E-003  2.137918621386874E-003
 -1.775135102583681E-004  3.927241990888788E-003 -1.200086637244644E-003
  4.315940270593630E-004  2.027627515757912E-003 -1.207630434799071E-003
  1.250082797709678E-002  0.171492509889111       -1.27756884280392     
  0.113452851119491       7.205056639463195E-002 -0.122399021881526     
  0.937391888261193       9.402961871921496E-002 -9.380927341986053E-002
  5.924012919512903E-002  3.798133571524439E-002  -1.70634657903690     
 -0.109763530029570      -0.976995499878338       4.899734540851134E-002
 -0.934717356185024      -9.717971608643784E-002  9.903700664030567E-002
  0.145971736342145      -7.962648429556349E-002 -0.905527209638098     
 -0.114053965655712      -7.118003086237969E-002  0.126827011551930     
  0.749116080444165      -4.364621188102406E-002 -8.639421582800327E-002
 -0.209591401530176       0.247154184514891      -0.521411230766815     
  0.107650969364461       0.970506003124392      -4.073371780153821E-002
 -0.739562204534188       4.144917494896506E-002  8.191768045722367E-002
 -1.602271119758542E-002 -0.171519411647829        1.27318163592417     
  0.121479431850789       0.328901442994837      -1.923213967076728E-002
  0.183883338574018      -9.037979471241349E-002 -0.185943328279272     
 -6.020554460011023E-002 -3.255531662040805E-002   1.70923636165876     
 -0.155319177825324       0.104321908239291      -0.122274172702505     
 -0.181500663925786       8.634766621385451E-002  0.186901777915331     
 -0.145984774014840       7.382254540119493E-002  0.901391226047053     
 -0.121433455821814      -0.320988656346380       2.508385558086721E-002
  8.159610951689805E-002  8.322439124093797E-002  0.114051945410470     
  0.203234129008700      -0.246516811082210       0.527066480654598     
  0.155348873624904      -0.103857828945097       0.118228404744199     
 -8.057610095740257E-002 -9.288252606230775E-002 -0.109895960574580     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -74.3047041745572       -71.0365736339959       -84.5512265411984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.362808958652929        5.18654653747948        8.69180582226562     
**************************************************
     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.)
--------------------------------------------------
   7.95783773727527       4.686304899056992E-002 -4.123730583559843E-002
  5.011279386616679E-002   7.90684678536647      -4.639829622191392E-002
 -4.151498272166906E-002 -4.521696647751174E-002   7.99078323231899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138907773562166       0.193009019974432       4.916394602441346E-002
   4.20125115379865       0.156863943681467       4.174501901095425E-002
  0.228684490680642        4.07693985884826       1.074201977700048E-002
   7.88571330077275        7.71393683070017        3.94266340038669     
   4.14461355469035        4.19310668202959       1.756597585867216E-003
   3.84390764590917        7.78354467336399        3.97390045583674     
   7.77976050765860        3.84382613028089        3.94853185185240     
   3.88340984709431        3.76161141803286        3.98339666237579     
   2.01154887217210        1.97723115745768        2.01596231142453     
   5.99029456343690        2.00007535325140        1.99575024554300     
   2.03636923438157        5.92987894862870        1.99246407531629     
   6.01487599674598        5.95426899554650        1.97261492556672     
   1.99114869324075        1.95382696053936        6.01081641779568     
   5.97014661265433        1.97784398320445        5.99059807262727     
   2.01587150583282        5.90744519445310        5.98742367303820     
   5.99455395403051        5.93093102881109        5.96761768558186     
   2.24546533087162        1.57159678442497       0.148370129124384     
   1.75019736417478        7.89520894033613        2.36302332400597     
   7.90105595007755        2.35853389682250        1.60639449790901     
   5.55916421839497        2.27366504378765       0.112968800831443     
   6.31357759613627       0.126638535592848        1.60459517073838     
   4.07935170793759        1.64348498920800        2.38329706343776     
   1.60966439014218        6.18296296827348       0.121608804053750     
   2.32201134792625        3.96604587929135        1.62128726734479     
   7.90711528864669        5.66084901199583        2.36745474467294     
   6.29258292847349        5.54112677733887       5.649852312174597E-002
   5.66680528203445        3.87502989762001        2.38516062682321     
   4.12208760493416        6.24653053496276        1.57778029956655     
   1.77821921967573        2.38288724030109        3.88378573004601     
   1.76359265050009        7.85934740418757        5.65511827633729     
  3.542748750338636E-003   2.19774583244144        6.33551057534843     
   6.42108983249726        1.72571848825339        3.87761531337386     
   6.26835123026608        7.87807913892692        6.28661005129688     
   3.97829101032153        1.71191471382493        5.68589988370409     
   2.46362665611639        5.67903797560784        3.86431095402763     
   2.26776882272562        3.95503710315388        6.31994707732054     
  4.403132338780442E-002   5.62535717320510        5.64921850032070     
   5.73919497759300        6.36593290097062        3.88742453743842     
   5.72057125750913        3.98495170057399        5.64868517287051     
   3.98735030917970        6.19108501367990        6.32506635200718     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.761163631621     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.069922986083201E-002  0.247896482075781       0.206261574696912     
  3.577993587485735E-002  3.879993426958862E-002  0.209687392447038     
  1.411162250608523E-002 -0.237707725899173       0.409028696005713     
  2.719626297019106E-002 -1.029963907761477E-002 -0.184560481639496     
 -1.783871522546726E-002  6.792894998307007E-003  0.183957085128744     
 -1.044677351658739E-002  0.242626522989244      -0.409028928990808     
 -4.027979257233103E-002 -3.806307091624408E-002 -0.210074685501751     
  1.839270940346676E-004 -0.250198285140056      -0.211794282179330     
 -1.504774104348404E-003 -3.887771341755172E-003 -3.684338241015316E-003
 -1.223956799657419E-003  1.204709544789207E-002 -1.137936807708750E-002
 -3.873327355471573E-003  8.294547135848937E-003  4.048947801861127E-003
  3.379776057061855E-003 -1.145970492802866E-002 -7.658802117584974E-003
 -1.519843576472465E-003  3.561677440413133E-003  1.657056489408240E-003
 -8.078488852525802E-003 -3.407031133689262E-003 -9.198504892112449E-004
 -5.280772982130635E-004  4.756910644307309E-003  1.923913927422537E-003
  4.424290034052683E-003  5.267835990518257E-003 -3.810932847014635E-003
 -5.319515475399000E-003  0.152253415769725       -1.16251571064641     
  8.594485255528908E-002 -5.446664547937434E-002 -9.444785910299033E-002
  0.964326533128795       0.115604497681131      -8.725349437332074E-002
  0.100347664994886       2.295541521710574E-002  -1.68377933080235     
 -0.147381658874110      -0.864535235294015       9.713214769977155E-002
 -0.965223687802240      -0.123638004287562       9.548139214339016E-002
  0.134822256531561      -8.403240325610709E-002 -0.930909943583929     
 -8.601400958103714E-002  5.279917364618442E-002  0.102645738531338     
  0.721890348160799      -5.352144110312987E-002 -9.861190929238794E-002
 -0.199755383217520       0.251490384088670      -0.515447962720465     
  0.142745335602528       0.851518814918504      -8.678973446442859E-002
 -0.707321247670871       5.720832906639166E-002  9.113729788796976E-002
  1.693912268456845E-003 -0.153642643044331        1.15606064813691     
  0.110016951911149       0.330693335042358      -6.374858037205793E-003
  0.165184167642339      -8.427910071106438E-002 -0.169897700930498     
 -9.882830350852255E-002 -1.291937453190705E-002   1.68548407171800     
 -0.152959316940608       8.360801188555347E-002 -0.103801113956039     
 -0.165839008452435       7.917141093330655E-002  0.172684087840361     
 -0.138775801556051       7.393944720858325E-002  0.921922653809321     
 -0.104915218343441      -0.319061244818752       1.050862458425674E-002
  7.765628214613807E-002  8.967166723334193E-002  0.128132269243665     
  0.182603545228474      -0.241507198387319       0.521761784783907     
  0.157999083540880      -9.127274265510485E-002  0.103876790149918     
 -7.667397023389551E-002 -9.856682802613360E-002 -0.118660883707763     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -71.9066804549905       -71.3431113766554       -84.9860487837659     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.62063141693933        4.10900849117128        9.09739720244472     
**************************************************
     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.)
--------------------------------------------------
   7.95728062524167       4.488213721105883E-002 -4.146694735807456E-002
  5.010498975644941E-002   7.90427848064457      -4.802549142945387E-002
 -4.150741517084191E-002 -4.520872411127293E-002   7.98932663389898     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139036647343855       0.192942636251248       4.946448984605114E-002
   4.20137284449375       0.155746870559315       4.173416806761072E-002
  0.228711965289099        4.07498370649811       1.017150490672088E-002
   7.88516276359328        7.70925014942372        3.94036941123851     
   4.14424572072478        4.19100340629084       9.725253637433100E-004
   3.84371041197579        7.78029394000700        3.97109516195941     
   7.77959379267186        3.84055091191739        3.94672964064190     
   3.88276119250212        3.75953620175763        3.98182195253849     
   2.01145761668554        1.97624849322470        2.01527084543329     
   5.98985282295700        1.99759945595886        1.99509854533891     
   2.03619371360559        5.92716301257592        1.99082240422342     
   6.01443345835847        5.95113722518470        1.97112144796155     
   1.99186092135083        1.95222076788411        6.00938797044800     
   5.97024820212441        1.97585134352460        5.98943166558241     
   2.01580119854189        5.90465536035571        5.98477813903113     
   5.99397995428309        5.92729355117968        5.96543797738917     
   2.24604580434203        1.57099604933492       0.139797298018610     
   1.75068109686828        7.89246584447073        2.36053641292103     
   7.90757666074647        2.35695695539535        1.60425017066312     
   5.55888241684645        2.27159411129929       0.100655525419004     
   6.31249186717382       0.118251406122526        1.60421951665350     
   4.07197099654816        1.64147267753648        2.38327398351890     
   1.61101055250945        6.18014234741152       0.114684656631437     
   2.32096510738490        3.96365281490417        1.62050512185203     
   7.91211536723921        5.65673174061664        2.36517240082315     
   6.29134874005521        5.53959586680688       5.195806048658311E-002
   5.66737424328638        3.87984298799106        2.38303113548977     
   4.11606570883979        6.24297366689648        1.57745047318946     
   1.77792838691152        2.38077445818252        3.89125560656257     
   1.76426995153442        7.85824896735825        5.65290955249635     
  4.679296588222547E-003   2.19657679177231        6.33254035081396     
   6.42038335239031        1.72358945254510        3.88877960635353     
   6.26596245054695        7.87589569289718        6.28283401274271     
   3.97763615916618        1.71026300610119        5.68619979405084     
   2.46274479600453        5.67697546886966        3.86877479361956     
   2.26659359033315        3.95007815403382        6.31803621977850     
  4.536384544429503E-002   5.62359824638212        5.64803705803326     
   5.74087327587742        6.36014240956575        3.88959956774106     
   5.72123046939982        3.98100684676394        5.64698944982686     
   3.98597601824782        6.18735942015854        6.32122225362164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.899071847321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.536203982593463E-002  0.245523608561746       0.172089947905398     
  1.553015972661737E-002  3.404130037192318E-002  0.191171593195917     
  8.249637157023907E-003 -0.230585509545606       0.390164047533938     
  3.639429563855971E-002 -1.150247373236878E-002 -0.174312454889938     
 -2.514974315358089E-002  6.441433306334699E-003  0.176502281820773     
  4.292637554224542E-004  0.236534278069778      -0.389432384658386     
 -2.783965674433022E-002 -3.448144005453491E-002 -0.192586721006530     
 -3.297090041897257E-003 -0.250488860110054      -0.182323202879258     
 -1.173314201996894E-003 -7.930628159508879E-003 -5.376059470275445E-003
  4.035535157408376E-004  2.617259176852662E-002 -1.440802597240598E-002
 -5.239604312599716E-003  1.068069627097878E-002  8.008869192934247E-003
  7.008958541847972E-003 -2.180675671507551E-002 -6.891131066275481E-003
 -9.296465459308217E-003  5.544239392916967E-003  3.630200663318250E-003
 -1.474124144914209E-002 -4.355542169161725E-003 -4.978929644747829E-003
  1.366496910303387E-004  5.411872023004848E-003  5.536631946722449E-003
  8.367603173917298E-003  7.997283918161867E-003 -8.196504675536512E-003
 -1.364439324802591E-002  0.164430515072094       -1.08802746367868     
  7.813419419504164E-002 -8.250592818145537E-002 -0.106751327391727     
  0.898988448993586       8.562938769460106E-002 -6.640451721659435E-002
  0.148557477155260       1.088559921320148E-002  -1.59872140016821     
 -0.164112591815312      -0.792933217941240       0.132659772597633     
 -0.899879738875148      -0.101059012756059       7.994369179816400E-002
  0.131564763210363      -8.422597000252567E-002 -0.891962917628215     
 -7.778525757830727E-002  8.219590766796936E-002  0.119146739931820     
  0.675375704584552      -4.645253381970397E-002 -0.126829104285699     
 -0.195610572770206       0.255294347231884      -0.491593228864365     
  0.152543316541361       0.769267558636226      -0.112584532269929     
 -0.655696784050788       5.817932299377725E-002  0.116267832221224     
  1.037897301563438E-002 -0.166350145543636        1.07941243355090     
  9.981649161189705E-002  0.324782423449286      -7.943687740489326E-003
  0.146609480699456      -7.047424864070638E-002 -0.146040945898746     
 -0.142895225470964      -1.762442550572640E-003   1.59576238648888     
 -0.140696403544050       5.503283196240198E-002 -8.670504326186877E-002
 -0.151495731680923       6.518072601243091E-002  0.149361667807962     
 -0.141454621346593       7.333711063277354E-002  0.876827975944301     
 -8.968749786948403E-002 -0.307376458584881       8.451771048815813E-003
  6.950152762918889E-002  0.100656488666624       0.132183127198585     
  0.166854436842628      -0.234745501000733       0.490245347610612     
  0.154195068858302      -7.130074542444217E-002  9.546125617760430E-002
 -6.972362841137365E-002 -0.108048927973620      -0.117471282353965     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -70.7580308831310       -71.4886384211228       -85.4479974988846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.63452439123231        4.44574470482480        9.18814736209375     
**************************************************
     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.)
--------------------------------------------------
   7.95641007096440       4.272932247321294E-002 -4.182261489307849E-002
  5.009428698232008E-002   7.90125664444144      -4.964532964078677E-002
 -4.149697267409715E-002 -4.519735043376279E-002   7.98731666731780     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139023603859574       0.193158815403694       4.979204673948820E-002
   4.20148057731297       0.154452353706478       4.155049131332510E-002
  0.228711795408269        4.07277791406294       9.721124136871566E-003
   7.88440394481404        7.70401368708929        3.93757079897407     
   4.14380934386973        4.18883450799044       5.809848435503270E-006
   3.84337623098806        7.77652892140202        3.96774890094821     
   7.77901453547409        3.83675885139053        3.94453132655115     
   3.88203569974168        3.75698975778287        3.97996604275137     
   2.01125567428522        1.97500380836998        2.01460426554939     
   5.98908325577211        1.99482877883277        1.99407709188574     
   2.03597937748261        5.92446359283880        1.98911941128610     
   6.01391188831465        5.94753445480353        1.96955846891380     
   1.99254535519220        1.95054128729124        6.00800709058381     
   5.97010171227921        1.97366488427396        5.98747491259000     
   2.01570545151802        5.90147480942477        5.98149839163556     
   5.99310145555252        5.92309197324859        5.96273744276609     
   2.24667675261422        1.57109428488674       0.128349670337300     
   1.75141933096731        7.88878399337197        2.35749003571622     
   7.91582194364204        2.35545905904915        1.60148734476092     
   5.55890330046629        2.26981982756865       8.439699089535549E-002
   6.31157238665239       0.107931993893511        1.60400386093532     
   4.06171748663340        1.63926426619471        2.38343845187793     
   1.61261579732728        6.17702826836507       0.105293265854666     
   2.31981946144071        3.96070403392790        1.62000031943675     
   7.91806103509357        5.65196207649611        2.36230554421379     
   6.28971725698387        5.53825748085801       4.631263428600909E-002
   5.66801525406509        3.88580645692437        2.38080316645056     
   4.10860277448831        6.23918466989000        1.57761822165798     
   1.77792550679706        2.37766144353234        3.90092952531627     
   1.76489303915549        7.85740363236528        5.65092279190547     
  5.930829742502552E-003   2.19509544178349        6.32892591795831     
   6.41918336480504        1.72082000778251        3.90371152696020     
   6.26298581670215        7.87269411254050        6.27824567805192     
   3.97638443235049        1.70851209127449        5.68640268464572     
   2.46139186149039        5.67511197063962        3.87497015141942     
   2.26461280653780        3.94422052739294        6.31550947105427     
  4.664208994587795E-002   5.62203390847206        5.64702682251501     
   5.74309036632182        6.35351370525358        3.89235824506154     
   5.72151289774191        3.97668569249160        5.64505291231714     
   3.98455756166953        6.18288633572159        6.31653091992301     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.058307500767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.039762380397979E-002  0.238429590409295       0.140571801956011     
 -1.810948995230563E-002  2.819226808635031E-002  0.155722675082637     
  2.147486030538401E-002 -0.221674209958497       0.345873916968597     
  7.477010947156722E-002 -1.804400032889228E-003 -0.133720947063487     
 -6.246652602913655E-002 -7.866073894124657E-003  0.143325720090337     
 -6.388977983507275E-003  0.230532274590894      -0.341894651215612     
 -3.832638309700251E-003 -2.725188532237499E-002 -0.158716425999097     
 -1.537346087800846E-002 -0.247332317811021      -0.161705101277308     
  1.974749623805243E-003 -9.156317036054016E-003 -1.274108844431564E-002
  2.021961292130716E-003  3.777957301695142E-002 -1.320625053659728E-002
 -6.670809090151933E-003  5.934432311013321E-003  6.802803372941147E-003
  1.107471269452678E-002 -3.027021939899743E-002 -6.348282420526911E-003
 -1.873339648450727E-002  6.392064164352456E-003  2.743248831587814E-003
 -2.119000026471501E-002 -8.909036411086048E-003 -6.390452701597798E-003
 -2.684136632865222E-003  9.127652626900518E-003  1.259504024468495E-002
  1.577066262486209E-002  1.292400318043360E-002 -1.278250475599490E-002
 -2.005325859338869E-002  0.172400570934942      -0.964499997105956     
  6.953737223319632E-002 -7.180601151592882E-002 -0.120576154181464     
  0.775600710610872       3.712217462258591E-002 -1.720039445134703E-002
  0.192307705383422      -1.619496983858431E-002  -1.42843639914810     
 -0.192354109730916      -0.674156826335732       0.172888470224988     
 -0.768734157196896      -6.396816480931947E-002  3.715800819678835E-002
  0.128453850124641      -8.076893870517089E-002 -0.828836917356349     
 -6.877613472445113E-002  8.284257598968400E-002  0.134952393918451     
  0.620537085881164      -4.451721094930148E-002 -0.137273274236832     
 -0.197077177186485       0.255717243345572      -0.446428191875811     
  0.170002225519409       0.645183381920285      -0.144833763412013     
 -0.593991181305509       6.448080647672841E-002  0.120906548387394     
  1.241324022297574E-002 -0.175655400250825       0.959028237265518     
  8.533610141474314E-002  0.294304997548251      -2.310131862691794E-002
  0.126316733848610      -5.768751961861190E-002 -0.113169350684731     
 -0.187322473474347       2.511617632819966E-002   1.41790324819684     
 -0.126590149996490       3.664575296771930E-002 -6.619538072975478E-002
 -0.132127970699312       5.224439405239514E-002  0.116565882841725     
 -0.140857321715262       6.409653524715636E-002  0.814146211179612     
 -6.413685813887036E-002 -0.272768898668014       1.835951258226732E-002
  5.487878929863179E-002  0.100040564540472       0.122688091757459     
  0.149973304581906      -0.226539569029000       0.439266957538163     
  0.148615652873536      -5.644520531774402E-002  8.456531562908497E-002
 -5.802044519596043E-002 -0.109336688004981      -0.104979377378445     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -71.6902665992744       -73.4322836608320       -87.6041113076560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.93121193806478        4.99004270489879        9.44424532940672     
**************************************************
     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.)
--------------------------------------------------
   7.95519752913229       4.056402547264325E-002 -4.225465821967489E-002
  5.008159279330045E-002   7.89796999889198      -5.120293555607697E-002
 -4.148513836596181E-002 -4.518446083392717E-002   7.98503880557156     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138981851277979       0.193537813569532       5.011400889857889E-002
   4.20130575158614       0.153262203159991       4.140731347456490E-002
  0.228677846273026        4.07030189416587       9.386382833618180E-003
   7.88331762415351        7.69843274823096        3.93451390937151     
   4.14331035168774        4.18652633337063      -8.768084783469338E-004
   3.84302255267246        7.77253077498491        3.96406824324182     
   7.77799758566075        3.83291047016926        3.94199283514124     
   3.88105505688451        3.75426745456938        3.97775926986997     
   2.01056398761829        1.97368317842063        2.01384579407980     
   5.98809690361372        1.99189163472598        1.99303651883031     
   2.03565075181639        5.92167280180161        1.98717022139825     
   6.01294800968690        5.94386750799732        1.96784145383682     
   1.99322734405450        1.94898853322649        6.00628619735034     
   5.96971657603863        1.97122196743376        5.98532560921472     
   2.01544889240309        5.89809229198453        5.97816355310564     
   5.99208215123384        5.91860668219755        5.95997610168912     
   2.24673057041006        1.57175618713667       0.114415036094546     
   1.75225474352252        7.88448728365003        2.35425100056846     
   7.92549212964345        2.35358258038423        1.59879146866973     
   5.55934239523757        2.26805250760494       6.464683319327895E-002
   6.30986673238289       9.596802412785717E-002   1.60446104656157     
   4.04947043737479        1.63668452196364        2.38414340598085     
   1.61444083486671        6.17385417339265       9.393997085671264E-002
   2.31819735026460        3.95742158200701        1.61969872318994     
   7.92529844643524        5.64753149872466        2.35918639055900     
   6.28686748006339        5.53732581252117       3.989678786462935E-002
   5.66868947389663        3.89284298148768        2.37777008779163     
   4.09939951712028        6.23581128187732        1.57790183255652     
   1.77806521185981        2.37444528475777        3.91302152001733     
   1.76556015572885        7.85643887973720        5.64887625436596     
  7.449012269881831E-003   2.19333193561283        6.32510502329519     
   6.41689948021189        1.71857065383491        3.92147971037554     
   6.25955123212708        7.86939942692477        6.27338714207853     
   3.97443427896847        1.70637830640177        5.68702160998488     
   2.45896695328314        5.67353320539531        3.88291912037625     
   2.26247227817459        3.93745037716869        6.31283586767923     
  4.851300282049292E-002   5.62034944727608        5.64603421733998     
   5.74499625311694        6.34617667599625        3.89634754590080     
   5.72179203019060        3.97218492055808        5.64244621864118     
   3.98267565808478        6.17840941701568        6.31138992683686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.261417621077     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104932240624309       0.213175860628514       6.379757783164517E-003
 -8.272320040355341E-002  3.217654706657212E-002  6.763871000993406E-002
 -5.151064017394044E-003 -0.157920870512263       0.248759715509384     
  4.282149885879816E-002 -8.032664005709486E-002 -6.173372993718753E-002
 -3.289427667847308E-002  6.565537625967360E-002  7.881904609592355E-002
  2.317459627430211E-002  0.169650772458662      -0.239462499560776     
  5.286426199656972E-002 -2.681901820258593E-002 -7.497862012995697E-002
 -6.071963043852480E-002 -0.224699786711762      -3.640381218434580E-002
  7.770941697836724E-003 -1.348382943243683E-002 -1.751693697630839E-002
  1.760950482421422E-003  4.901833495595274E-002 -1.311956389966770E-002
 -8.472601660638521E-003  2.804139102747524E-003  9.785883627913680E-003
  1.569353189573578E-002 -3.820377523662418E-002 -5.772382006213737E-003
 -3.022670457190905E-002  2.669443870999408E-003  3.848351339666703E-003
 -3.088076910847072E-002 -8.877438963934793E-003 -9.370505765012476E-003
 -4.553773165628335E-003  1.380622645811254E-002  1.772045794579358E-002
  1.847158858115637E-002  1.963322151508778E-002 -1.855354505638097E-002
 -6.713808112417284E-003  0.180846729832529      -0.785308227869290     
  5.741576310097258E-002 -8.417034862722823E-002 -0.154338046039081     
  0.633683961269704      -2.906130415908006E-002  3.355668816208002E-002
  0.277296832879114      -6.409431836693653E-002  -1.19704475643597     
 -0.233895741661395      -0.522278314754976       0.259481826215394     
 -0.619703660778034      -2.064608086032605E-003 -1.406010355259985E-002
  0.109196357447024      -8.617812196491950E-002 -0.741664619136828     
 -5.717802258423859E-002  0.114577289990547       0.167777785462781     
  0.527799828878731      -7.055582264081238E-003 -0.194862433729168     
 -0.163773934519504       0.216143067823991      -0.466223111513715     
  0.201178497649646       0.493406386560248      -0.223922482289596     
 -0.499526887746619       2.713325917055964E-002  0.176395032855883     
 -4.415387460676995E-003 -0.187574072022001       0.782625300998041     
  6.688995384641709E-002  0.281123571308322      -3.842189086238811E-002
  7.646892059004776E-002 -1.338603909482895E-002 -7.437420071554954E-002
 -0.267454671217705       6.509379076976865E-002   1.18464524164002     
 -0.101993053915130      -6.660509481398247E-003 -2.403266660467590E-002
 -7.955570099842424E-002  1.088525188466205E-002  7.590302798267180E-002
 -0.120360330540407       5.577750709320986E-002  0.724861597058469     
 -3.688368560141508E-002 -0.248014068962843       2.845334305873119E-002
  5.145791634171750E-002  0.105059962321411       0.110112874192499     
  0.110977256989241      -0.183368480023651       0.448429361687969     
  0.134196990352526      -1.896518421277545E-002  5.584825212605527E-002
 -6.065059453412962E-002 -0.120527740517787      -8.679043121229882E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -71.8518482611959       -74.9055735429627       -88.4876792826258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.45526719452782        3.48039515002740        8.87239729183360     
**************************************************
     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.)
--------------------------------------------------
   7.95371007215946       3.832211037157294E-002 -4.238647359420784E-002
  5.006679168866295E-002   7.89429135723313      -5.283140795587907E-002
 -4.147114280313444E-002 -4.516921725548276E-002   7.98234494659500     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139112368429039       0.194052420772725       5.046201388356242E-002
   4.20079887936227       0.152245440543373       4.149951755503768E-002
  0.228579233342708        4.06738365646199       9.084177097172538E-003
   7.88211691717016        7.69238832351345        3.93141573918726     
   4.14283100648771        4.18402791099544      -1.550638027573171E-003
   3.84256585871844        7.76822387974890        3.96013669819563     
   7.77684501031599        3.82891944588029        3.93951893834064     
   3.87996726704535        3.75137402830027        3.97548303845206     
   2.00986758840925        1.97262220567543        2.01296821251725     
   5.98712243601677        1.98861841686014        1.99206376013527     
   2.03535136704706        5.91857120350798        1.98493327461152     
   6.01188597494838        5.93980289370756        1.96622344371907     
   1.99387492940661        1.94726065921312        6.00411795227912     
   5.96920900393536        1.96900854778674        5.98286134385416     
   2.01515149610421        5.89455966793527        5.97458217895201     
   5.99100944658300        5.91386013232055        5.95710456885907     
   2.24635256777522        1.57285578276910       9.856729201036617E-002
   1.75275991430395        7.87972517445852        2.35046661242238     
   7.93668548730182        2.35115602990091        1.59657410990873     
   5.55999201213199        2.26533283053202       4.240189034981239E-002
   6.30736122302605       8.274209787256206E-002   1.60555549313775     
   4.03557733778578        1.63426027119863        2.38469873819482     
   1.61650602045349        6.17014145477119       8.055507123014438E-002
   2.31620605529744        3.95412519158034        1.61948473670622     
   7.93318308195555        5.64245902155918        2.35544557866319     
   6.28348885086013        5.53680359957778       3.252423340442008E-002
   5.66988793357410        3.90030786721384        2.37436129722698     
   4.08897000045520        6.23251057230004        1.57870700561819     
   1.77865432648467        2.37075888234581        3.92682674222051     
   1.76584974530783        7.85561516770799        5.64615036355559     
  9.170452690973550E-003   2.19178905206534        6.32074744614131     
   6.41351323212097        1.71612368892912        3.94167069922194     
   6.25612782257883        7.86573955772139        6.26800510184635     
   3.97165883933962        1.70440736615248        5.68790426722936     
   2.45580513320953        5.67179618699582        3.89261138415980     
   2.26025772716693        3.92974883882541        6.30969150413784     
  5.010085836939998E-002   5.61902681476680        5.64529664031017     
   5.74722160484714        6.33793253021370        3.90096735101903     
   5.72204788019321        3.96748130346361        5.64005895377025     
   3.98024515266215        6.17317732065775        6.30545469249821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.431260396195     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.147331063825317       0.192583125820789      -8.827233883963488E-002
 -0.135986409703307       2.289896528328623E-002 -8.060837865262165E-003
  5.283501480415239E-003 -0.121042517317167       0.153162680228190     
  7.405247002550570E-002 -9.971578579000277E-002  1.600290643851974E-002
 -6.929144811287626E-002  7.934197270938269E-002  6.827117448951224E-003
  1.647244214241318E-002  0.138413875987944      -0.138711813158703     
  9.924712678391609E-002 -1.435362890535006E-002 -4.302392381166634E-003
 -9.586404878095545E-002 -0.208436651110525       4.933902802270643E-002
  1.357818437611539E-002 -2.201461885829161E-002 -2.149706521528490E-002
 -1.135879468177476E-003  5.787059717081236E-002 -1.224511103795724E-002
 -1.363841573362826E-002  6.150288764421903E-004  1.403252252114753E-002
  1.922151204849107E-002 -4.449299215520225E-002 -5.691933780377707E-003
 -4.278372169289728E-002  1.369375822441761E-003  4.246934876368563E-003
 -4.238528279237174E-002 -1.429172407380076E-002 -1.094504256269748E-002
 -8.425389014629987E-003  1.587892834361912E-002  2.305528290033458E-002
  2.098038119375807E-002  2.873016332138825E-002 -2.411188096340014E-002
  3.266334638428539E-004  0.180301498181040      -0.579818964766802     
  4.683099604605544E-002 -7.505881080014601E-002 -0.177999595265776     
  0.441278955340064      -9.367669707884610E-002  9.588128301022401E-002
  0.346414827991019      -9.513785062431919E-002 -0.924664619431370     
 -0.248425774802890      -0.357277991876158       0.318012529631514     
 -0.422362048258736       5.784431124374036E-002 -7.681213889132925E-002
  0.107490983608179      -8.968384439588291E-002 -0.617716954169887     
 -4.148404779674758E-002  0.125631417374783       0.189583555595409     
  0.416649143238450       1.233056223706887E-002 -0.222159385425353     
 -0.156449952322842       0.195045750800997      -0.412066813061641     
  0.205854909874402       0.332969969900442      -0.277090359910695     
 -0.384958053314754       5.403446805410840E-003  0.201715692123997     
 -1.716521330051428E-002 -0.190213828708199       0.579805892888080     
  5.663430810399250E-002  0.236303421053110      -5.810013014735949E-002
  4.803369222682387E-002  1.278722399922977E-002 -4.093237731446901E-002
 -0.328865322647073       9.516990374017513E-002  0.912490983429814     
 -8.292093447482665E-002 -4.263685041266389E-002  9.035972065950701E-003
 -4.556157083821714E-002 -1.522848873968196E-002  3.717316041337750E-002
 -0.114589286579738       4.640073091913422E-002  0.597391372769183     
 -1.500340336574157E-002 -0.186941481928272       4.717597730428120E-002
  3.055174296778962E-002  9.997007626804291E-002  8.823232378078383E-002
  9.438433666877179E-002 -0.161701271836919       0.385148988448961     
  0.122360507212444       1.050703985671594E-002  3.544961455190282E-002
 -4.056576516592064E-002 -0.122720651464056      -6.043435741756521E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -71.8176872456149       -74.7271218926724       -88.9695139716111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.55597962424167        2.77623421359961        8.32344409157672     
**************************************************
     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.)
--------------------------------------------------
   7.95176706489309       3.624568388892275E-002 -4.243126247965390E-002
  5.004908682383857E-002   7.89032495769163      -5.424887977079913E-002
 -4.145567610717444E-002 -4.515237135969179E-002   7.97936792464681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139281777030211       0.194527565094531       5.080004873797613E-002
   4.19991755080436       0.151288171192439       4.158446299222290E-002
  0.228505705374971        4.06423164692248       8.948347984881894E-003
   7.88043291015906        7.68626865055693        3.92859317802893     
   4.14194273353639        4.18136914497071      -1.884195929772838E-003
   3.84188324698026        7.76382538280150        3.95614397282307     
   7.77527007604644        3.82491806663242        3.93718482277262     
   3.87870800686709        3.74837725981624        3.97324433707216     
   2.00909732362310        1.97137934679353        2.01210425122907     
   5.98583220376308        1.98541520219712        1.99115607685049     
   2.03467474977645        5.91535288067574        1.98268018452522     
   6.01037228590865        5.93560877236874        1.96484954916866     
   1.99431680185165        1.94556340261638        6.00185796961496     
   5.96827666548440        1.96709639682625        5.98029302864486     
   2.01464511710181        5.89095545307840        5.97095312116797     
   5.98965423336925        5.90887970263514        5.95404666763151     
   2.24607370889911        1.57405216163977       8.104206532839486E-002
   1.75302512371511        7.87543492409609        2.34624334720006     
   7.94828727816923        2.34862471008375        1.59535638053240     
   5.56104137583377        2.26244339900800       1.810895895904696E-002
   6.30395229572509       6.891080311048912E-002   1.60735368395243     
   4.02046354404575        1.63243080214003        2.38453582739657     
   1.61872012750629        6.16621888145405       6.600135777146046E-002
   2.31423175733026        3.95084012033091        1.61996522095433     
   7.94208470097926        5.63693842579547        2.35136470923007     
   6.27904795556717        5.53664574587537       2.422395142520924E-002
   5.67125525356124        3.90856242489064        2.37015951802026     
   4.07734992661941        6.22854549747652        1.58011483708854     
   1.77905298243002        2.36684937015279        3.94171570108365     
   1.76637210663853        7.85466094973802        5.64315316654449     
  1.095313975087609E-002   2.19044115437479        6.31635301610557     
   6.40880131278447        1.71408354055795        3.96377195384272     
   6.25229485869370        7.86231218451356        6.26216209801585     
   3.96869417921686        1.70199560431679        5.68852236918422     
   2.45211335145849        5.66993355733260        3.90345182492797     
   2.25804160112934        3.92142855352786        6.30621882139857     
  5.139867019109853E-002   5.61781586832916        5.64500875151508     
   5.74957858475391        6.32934997702878        3.90641478446239     
   5.72205243336425        3.96266885144882        5.63822994496030     
   3.97741827321547        6.16714187460569        6.29894456060969     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.573068594567     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.184663961600783       0.166777558964217      -0.171705986632143     
 -0.171601274158202       1.507379803231066E-002 -0.102901141837890     
  2.218289348901843E-002 -9.188687363929275E-002  7.420599991820374E-002
  0.106404855574086      -0.100383318560754       9.465186254546396E-002
 -0.104285753019709       7.669084082607776E-002 -6.866029640625219E-002
  9.430287589170974E-004  0.115222454335938      -5.263295862050121E-002
  0.132697720900539      -5.586270697967613E-003  8.350611030001487E-002
 -0.130594703815193      -0.184712858100782       0.124898334184081     
  1.730061506275689E-002 -2.620423016803444E-002 -2.545060581156334E-002
 -3.571268508668933E-003  6.699165136673603E-002 -1.259798543810366E-002
 -1.672172913890118E-002 -2.882509267913216E-003  2.067317904968409E-002
  2.499860217817996E-002 -5.271951267848975E-002 -8.616381491875770E-003
 -5.381853165256280E-002 -1.954124277777465E-003  2.458720357707037E-003
 -5.393077775804746E-002 -2.284970736278943E-002 -9.652355084272391E-003
 -1.011907684987286E-002  1.524513644457060E-002  2.654642168391559E-002
  2.127024167563036E-002  3.999448389786702E-002 -2.611111642396080E-002
  7.495055737886273E-003  0.178715579869487      -0.357047933309984     
  3.814549713767319E-002 -5.793418454652247E-002 -0.205741320917646     
  0.230270807820273      -0.165908106305228       0.162164178126125     
  0.393812446953778      -0.123789068166286      -0.595666594676426     
 -0.262793808899848      -0.171122533696253       0.377047601824872     
 -0.204889160604538       0.122896214997053      -0.145429993598078     
  9.653000834389872E-002 -8.677656497350346E-002 -0.480443644409759     
 -2.909393105224776E-002  0.120252168324868       0.214082984695761     
  0.310999073684479       2.799222785965278E-002 -0.239864816401144     
 -0.139206408045607       0.177994802491964      -0.321656236496366     
  0.210713495759001       0.151625501869092      -0.329168286458249     
 -0.281604764305202      -5.318749757245471E-003  0.215884890175192     
 -3.077338974667760E-002 -0.190825437960098       0.363994011516366     
  3.066113013637882E-002  0.191164017007711      -9.138540853795515E-002
 -9.866039674315281E-004  2.574477723981767E-002  8.172877929620983E-003
 -0.367242391173727       0.122738028515748       0.584739116203281     
 -6.106015469697564E-002 -6.867074399518207E-002  4.944314844737878E-002
  7.963600720538205E-003 -2.806137696611683E-002 -1.812644630061329E-002
 -9.957261427768634E-002  3.252748404872248E-002  0.457132841615086     
  1.796731638512941E-002 -0.120901015807055       8.185967534056593E-002
  1.538388341188260E-003  8.499932611358557E-002  5.714182240542635E-002
  7.223465865700124E-002 -0.145927183465585       0.287645826301088     
  0.107046173440646       2.718882929769705E-002  4.281002659136334E-003
 -8.595259909597990E-003 -0.112019673173443      -2.457255966026146E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -73.2325812010645       -75.6836932830516       -90.4051355285912     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.96355506369361        3.92591236148856        9.08812938148276     
**************************************************
     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.)
--------------------------------------------------
   7.94952405912415       3.441200312166390E-002 -4.234889844971158E-002
  5.002951781610836E-002   7.88593050812689      -5.582834550218925E-002
 -4.143827307119645E-002 -4.513341645611738E-002   7.97601819693487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139387671204744       0.194991948219074       5.106004138753614E-002
   4.19886626237170       0.150312297099106       4.174971109672739E-002
  0.228277706386754        4.06099860389433       8.657752281468426E-003
   7.87836628611563        7.68000992951218        3.92555966979781     
   4.14098274195396        4.17874628506734      -2.418510840141867E-003
   3.84105374853581        7.75906888636346        3.95201843461561     
   7.77353582133198        3.82080319559959        3.93469242497900     
   3.87711811903557        3.74538087927444        3.97080823990131     
   2.00886804768921        1.97009878972574        2.01092189984846     
   5.98435858244183        1.98240879765454        1.99022796313329     
   2.03367108531437        5.91174705865622        1.98032695562226     
   6.00873445014620        5.93115867585249        1.96344077102376     
   1.99458193101361        1.94399584585482        5.99941466186767     
   5.96701317689252        1.96516517872755        5.97754117205890     
   2.01397065478355        5.88730402835339        5.96731429569185     
   5.98816244740734        5.90400607621415        5.95076584631373     
   2.24579125472041        1.57530379035775       6.255562843609966E-002
   1.75325678566592        7.87038509535771        2.34090977534590     
  1.103829598112314E-002   2.31140171727416        1.63651401721621     
   5.56326731508609        2.25957264017802      -7.195650683590240E-003
   6.29919646097910       5.523014896323162E-002   1.60985037479221     
   4.00442319292782        1.63137624251396        2.38432020552816     
   1.62135204820995        6.16199314789133       4.995891992589815E-002
   2.31232070988400        3.94808330068058        1.62095695707864     
   7.95165799012669        5.63150158688565        2.34665541192359     
   6.27393323210091        5.53693767439001       1.543292114538324E-002
   5.67301676246939        3.91728192220958        2.36463726954133     
   4.06471250922838        6.22411140290301        1.58165860392130     
   1.77935835842801        2.36234869120969        3.95742360964635     
   1.76689883442630        7.85378206746740        5.63954736328244     
  1.298753971475780E-002   2.18924110910883        6.31146103138071     
   6.40253093164055        1.71276421631918        3.98709571718221     
   6.24794004077638        7.85891865942958        6.25602657826719     
   3.96568427418484        1.69987950331989        5.68860956383279     
   2.44793199155808        5.66755936459334        3.91534640927874     
   2.25624629359108        3.91264002172216        6.30273274240894     
  5.309184901641822E-002   5.61619260639631        5.64405709680539     
   5.75189988974908        6.32070104578338        3.91205319074311     
   5.72205924737134        3.95793686753636        5.63609251210252     
   3.97453769828188        6.16057937266820        6.29168633019972     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.681055128487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228311877336363       0.146629281763029      -0.280036848970450     
 -0.228849839893271      -8.876415111415816E-003 -0.199888115129213     
  3.508665170271876E-002 -5.022129658960013E-002 -4.411269887438532E-002
  0.158832871091004      -0.121584704821226       0.193040126984165     
 -0.157613671365568       9.429758747848377E-002 -0.164304925612099     
 -1.396852418878851E-002  7.961232033503697E-002  7.246636911529855E-002
  0.187525257525452       1.978927071824507E-002  0.172874453235184     
 -0.168024335227763      -0.166487511450529       0.226575172056482     
  1.417184421137383E-002 -2.912492505137137E-002 -2.614897732675804E-002
 -6.532170687472351E-003  7.798735641819597E-002 -1.351655157315606E-002
 -1.460990749437725E-002 -4.843605867565841E-003  2.511117095215080E-002
  2.633347079391804E-002 -5.921250878492737E-002 -1.276447221428960E-002
 -6.327904931170680E-002 -6.984736967452982E-003 -2.636611417527419E-003
 -6.630681596519464E-002 -2.710743885211359E-002 -1.021309079515951E-002
 -9.420029885106157E-003  1.032251140464842E-002  2.523712921711625E-002
  1.988922939133175E-002  4.858229585248475E-002 -3.151397984454971E-002
  1.692668476169659E-002  0.172140334565150      -0.124726357190507     
  2.556603332443591E-002 -4.973363751008487E-002 -0.217901174513200     
  1.133144669631599E-002 -0.224025949770312       0.223872191630847     
  0.432244657615541      -0.132419046045115      -0.269299001697595     
 -0.265577815750847       6.334017152892520E-003  0.413062562206457     
  2.025241169742337E-002  0.172562037152375      -0.210800653300398     
  9.386969433883333E-002 -8.773587516064506E-002 -0.326127839738805     
 -1.402670039836209E-002  0.118699946738423       0.225257474384082     
  0.184577494567187       3.730657798967978E-002 -0.255407632004341     
 -0.131981017227783       0.164188470826961      -0.211329048656365     
  0.208063183425389      -2.273332294176621E-002 -0.355962278621893     
 -0.157339425434331      -8.595997775570600E-003  0.228411096308411     
 -4.494544798865863E-002 -0.185058210729723       0.138473748171079     
  1.473680259471985E-002  0.125823605838126      -0.115680543656406     
 -2.285979891359520E-002  5.130119318527109E-002  4.722912680234063E-002
 -0.396187113896975       0.125960060277027       0.254803271894951     
 -3.723643556180552E-002 -0.127626176811975       8.796502095881541E-002
  3.324776883683029E-002 -5.550867741017560E-002 -6.071377066160413E-002
 -9.586781307714484E-002  2.651740813578792E-002  0.300516354274841     
  3.622683927596908E-002 -3.295187529742682E-002  0.108070391852774     
 -3.135705937114916E-002  7.628197757918695E-002  3.061249047608479E-002
  6.532146710742046E-002 -0.135619127119736       0.169324904691509     
  9.281173736915427E-002  7.496399250798018E-002 -2.292038088850892E-002
  2.374354935199897E-002 -0.101555647355553       1.180204367953046E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -72.4543372411719       -74.8042474554032       -90.1099341445879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.15970013125769        2.68434391854501        8.16043276910969     
**************************************************
     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.)
--------------------------------------------------
   7.94710339284122       3.243517971816871E-002 -4.217241347950011E-002
  5.000867024002516E-002   7.88117528420430      -5.760105235730238E-002
 -4.141897876659628E-002 -4.511240163527096E-002   7.97230443877855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139542267732052       0.195382256486344       5.115893878712095E-002
   4.19764211834545       0.149416198698890       4.197971146012078E-002
  0.228065573534457        4.05759610789223       8.248206380233762E-003
   7.87636647395868        7.67323065434893        3.92225079399925     
   4.14000011692600        4.17606037855560      -2.969263275525776E-003
   3.84001715533284        7.75375227209404        3.94746853448233     
   7.77190169014055        3.81640283552172        3.93201246602591     
   3.87535729450594        3.74204040194174        3.96827671698655     
   2.00852373469721        1.96868471283716        2.00956643627728     
   5.98268983927608        1.97916891852144        1.98921766090334     
   2.03273446725892        5.90785710677447        1.97783806918675     
   6.00726683538365        5.92641012304020        1.96185379216172     
   1.99457042581075        1.94207090546454        5.99667770448579     
   5.96566095610548        1.96303976474654        5.97447255943590     
   2.01298713963276        5.88340830185837        5.96322779599142     
   5.98654014522122        5.89868580017318        5.94724145013494     
   2.24543559187982        1.57684706077116       4.356707125687510E-002
   1.75381259050426        7.86506470317850        2.33516195919052     
  2.547130961234731E-002   2.31025887273517        1.63544036684616     
   5.56609470708119        2.25631662566980      -3.349772854728829E-002
   6.29391425282147       4.171234406850446E-002   1.61292138104369     
   3.98863415926428        1.63070905188382        2.38322325981524     
   1.62476031195969        6.15680095588930       3.322960670742069E-002
   2.31012234865927        3.94547837257796        1.62238465607623     
   7.96141866762728        5.62568674237526        2.34068855245858     
   6.26833128340045        5.53741002528185       6.261880183232352E-003
   5.67507453670182        3.92541109684809        2.35770230057305     
   4.05145868123505        6.21882697602936        1.58369240252696     
   1.77985153871813        2.35734564593422        3.97349565746841     
   1.76728467802173        7.85281214945409        5.63513090248483     
  1.523916259650453E-002   2.18772010364897        6.30655450928328     
   6.39545595457934        1.71111876206750        4.01067579913790     
   6.24334335175980        7.85486999682076        6.24978721622412     
   3.96276155399328        1.69714303138307        5.68891756454945     
   2.44352046939424        5.66512884873361        3.92740028972588     
   2.25425327258656        3.90307006962670        6.29902914595720     
  5.448020640715363E-002   5.61473012897321        5.64260813672407     
   5.75468138534545        6.31109454124251        3.91789259441674     
   5.72254505848139        3.95310465414053        5.63380734764104     
   3.97125742042038        6.15365221613004        6.28458398234138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.771341783795     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.268343990250864       0.111368687488501      -0.370514737716398     
 -0.272849449702484      -2.950970386129033E-002 -0.283019327541764     
  5.829864556138026E-002 -2.045643288583977E-002 -0.138149456312744     
  0.199140619971707      -0.121340026382819       0.278544079526143     
 -0.202384844470916       9.205279461491279E-002 -0.245590388126618     
 -3.513404931612476E-002  5.648655816209686E-002  0.173745187723562     
  0.230568351990289       4.093807602580751E-002  0.246298126506091     
 -0.200883484089796      -0.132521328727544       0.311924789336855     
  1.210711832188426E-002 -2.934494331257594E-002 -2.703723321703568E-002
 -5.657760981319148E-003  8.894655039118968E-002 -1.601554143263421E-002
 -1.462637987764573E-002 -8.114876406053165E-003  2.649898514475801E-002
  2.221109582096010E-002 -6.593930237018165E-002 -1.742308672036486E-002
 -6.634013605997632E-002 -1.140503707109010E-002 -5.596093081885009E-003
 -7.870969645565096E-002 -3.015815737249547E-002 -9.332495529018147E-003
 -5.877333646427673E-003  4.297767908010886E-003  2.657161122618221E-002
  1.794733010384189E-002  6.019774723372072E-002 -3.474962591027379E-002
  3.782708608520188E-002  0.156891260050381       0.133316400882594     
  7.072817387059113E-003 -2.880674181448801E-002 -0.238083672578795     
 -0.224977504966227      -0.298033734397060       0.290420547590909     
  0.479379530722752      -0.169782182088489       8.317561016687844E-002
 -0.254641556586098       0.180528666121884       0.453687602378889     
  0.260096141593718       0.234402205445154      -0.276419828434853     
  6.979648155716922E-002 -7.387274177127164E-002 -0.163417606860324     
  7.191345242052584E-003  9.957969679981116E-002  0.243092155211467     
  7.124283957841007E-002  4.675078548874499E-002 -0.256052594300175     
 -0.123590976622979       0.149172461978175      -9.020225839635493E-002
  0.192696943614416      -0.193761517233762      -0.381235999401688     
 -4.055581475816868E-002 -9.214259524801836E-003  0.230354118735151     
 -7.240151814276184E-002 -0.171573194427721      -0.111842920553282     
 -8.756603532725844E-003  6.599249968372872E-002 -0.146095356293249     
 -5.605995837573483E-002  8.026257603573941E-002  6.300603538752605E-002
 -0.434006659123922       0.161903481924437      -9.713999248982916E-002
 -1.314246521324748E-002 -0.184262515173960       0.140927646737568     
  6.671553781553681E-002 -8.526327987669109E-002 -8.676934009923767E-002
 -7.658106668059891E-002  1.068671612206158E-002  0.137566521365757     
  6.290333686182087E-002  5.123232929591301E-002  0.139997267815907     
 -6.458553886684093E-002  6.754791850019250E-002 -3.477647725190925E-003
  5.633602650012539E-002 -0.123755607165236       3.856229975679967E-002
  7.641069563472834E-002  0.117741903071158      -6.771271682566600E-002
  6.208683126364809E-002 -9.515908743762409E-002  5.095578398793840E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -67.9352213790897       -70.1875311611155       -87.9674270726493     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.35774751022797        2.75793341990585        9.07444778071930     
**************************************************
     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
--------------------------------------------------
  6.133713173183778E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90647130781612       2.292206686805480E-002 -3.322779178214135E-002
  4.966282692195333E-002   7.81614791020339      -7.006789125836187E-002
 -4.113823695776352E-002 -4.480662545215548E-002   7.91826739500366     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.140743964993397       0.199728579567912       4.489360893633232E-002
   4.17139196829865       0.144835037663968       3.690154588899112E-002
  0.227995261262713        4.01478435495184      -2.278380734248595E-003
   7.84655706694278        7.59420332721863        3.89900771262248     
   4.11409648906432        4.14429824772586      -1.085934709767467E-002
   3.82275830892913        7.69257175077969        3.90632545039594     
   7.74534591445151        3.77427460101377        3.90704690282138     
   3.85007000136066        3.70866097811491        3.94629019513966     
   1.99886615713227        1.95682411681637        1.99627980372509     
   5.95535766178823        1.95270273460207        1.98667168975958     
   2.02368454716384        5.85943254597849        1.95397532494081     
   5.98171844775765        5.87165561134740        1.94972266948633     
   1.98842118025569        1.92040649942849        5.96043966726127     
   5.93859813397555        1.94511105340017        5.93666725102394     
   1.99852705840296        5.83453894748581        5.91124798011117     
   5.95445700350199        5.84293110518025        5.90875547199501     
   2.21394036233692        1.56827961509707        7.84627299988603     
   1.71021417820576      -7.217865671610194E-003   2.31781659090287     
  8.651806864145303E-002   2.25889177541851        1.65515028515011     
   5.60334929273609        2.16681448118536        7.78178307926071     
   6.24543633362941        7.82138449039975        1.63093921566065     
   3.90768154061575        1.64210031560510        2.32199492614748     
   1.63417911897563        6.04815711927726        7.80628909455600     
   2.28622055529580        3.92209208883922        1.67536256614502     
  0.116104297734356        5.54218909763745        2.30488616504394     
   6.19895317320506        5.55362148742817      -5.629001448147879E-002
   5.72296132162909        3.92046971823192        2.24759956770348     
   3.93295939832146        6.17107227615083        1.61798891047130     
   1.75718764308728        2.28124364211199        4.06284862847443     
   1.70443200196158      -4.181483173954024E-003   5.62563907621324     
 -2.616218390715657E-003   2.16404692942075        6.29620361521901     
   6.25428703570396        1.71075855088062        4.09993712970836     
   6.18924085194869        7.76082508918477        6.21077935381283     
   3.96122733975766        1.67610471776956        5.62400673305637     
   2.36938784502594        5.61204604779014        4.01879979365316     
   2.24902080974956        3.83292419903844        6.28836045288939     
  6.467667748520070E-002   5.59398054890473        5.59841880332389     
   5.75916120500999        6.19174591652792        3.95638660361926     
   5.71984035361329        3.94193817878689        5.59318340515955     
   3.93929574638168        6.06341804094721        6.22675213389608     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.728106011971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.217556170230365      -6.762024048156852E-002 -0.592424690047173     
 -0.348928654752182      -0.233249492295593      -0.576976634365884     
 -9.637254822946212E-002  0.147902951541784      -0.389228438040796     
  0.285666175934265      -9.542397404640475E-003  0.616680570226091     
 -0.293831021863069      -2.039244539600484E-002 -0.567412252069851     
  7.640752712772395E-002 -3.932406717105744E-002  0.473252117769355     
  0.320017884467130       0.274768392050119       0.567155133442924     
 -0.107351087507800      -2.139563216345300E-002  0.555245933748241     
  2.762954666644154E-002 -9.058296370572813E-002 -1.705225389726537E-002
 -3.180062369066645E-002  0.147311975470748      -8.462856323122143E-002
 -3.405087286957052E-002  1.181145568190551E-002  2.239092037468006E-002
 -2.442539365631419E-002 -6.022202660005698E-002 -6.018850361818559E-002
 -9.546542733646539E-002 -1.919608702626339E-002 -0.110138632174130     
 -0.138603902517478      -6.325636536651959E-002  8.911832094683184E-002
  6.951974309691794E-002 -8.150284979333543E-002  8.624403585360942E-002
  3.461860470024865E-002  0.121495066815635      -9.357240355874723E-002
  1.558074754927037E-002 -5.541687723190632E-002   1.46017445837854     
 -0.149683980368738      -3.626123841820842E-002 -7.958887258315765E-002
 -0.868880901817709      -0.324616934075270       0.314883831743547     
 -0.184810030537009       2.258401954713008E-002   1.88588929294617     
  0.108354796895577       0.385768793829217       0.256435406138315     
  0.946979823083001       0.312346996671241      -0.225190103858749     
 -0.244394765735772       0.143890606198631        1.13349865443287     
  0.147734180004853      -9.279795943733482E-002  4.351408865127145E-002
 -0.843790902841501       0.136741558433226      -0.125951036376818     
  0.143164416154439      -3.573362249554415E-002  0.900461068198828     
 -0.196264579459697      -0.448283732982889      -0.102678748633273     
  0.867408881817295      -6.272374768451730E-002  0.127520609793417     
 -7.408785362875554E-002  6.873164400002123E-002  -1.39243810032331     
 -8.270003434397258E-002 -0.192859762724035      -0.135519055474615     
  7.583418338080741E-003  9.941554003627184E-002 -5.413923291638286E-002
  0.262837552951028      -3.592760745693734E-002  -2.01194068794157     
  8.587630566302570E-002  0.104319302386416       0.190639802402046     
  5.958525798683481E-002 -8.581110347218089E-002 -9.600232730468705E-003
  0.212904361566185      -7.729514888355818E-002  -1.09542961529635     
  0.127866249544599       0.404575577291035       8.497897794652366E-002
 -0.422577866685360      -0.198435852829281      -0.116352018301964     
 -0.150901099402582       2.481997786235682E-002 -0.999012699682745     
 -2.229319499643573E-002 -0.261213470509702      -0.138690640421401     
  0.406661435951397       0.201572389581067       0.165483364909279     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.1058789822249       -49.4754107174640       -56.4047440321259     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.37773573243347        5.82138073994621        8.37166096661416     
**************************************************
     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
--------------------------------------------------
  6.047767390956366E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85157667218151       1.315016633863176E-002 -2.616701190854220E-002
  4.928469004845694E-002   7.74718285868473      -8.108964096311963E-002
 -4.078237525119042E-002 -4.441903076220164E-002   7.84977131066382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.144127940490985       0.207157800161647       2.847383829008837E-002
   4.13536505982457       0.136362495195785       2.292691580072278E-002
  0.226518352316417        3.96902375167952      -2.201400599165471E-002
   7.80367038467252        7.50258176222323        3.87614224005950     
   4.07586076733549        4.11262487394433      -3.066095036436577E-002
   3.80267234538863        7.63381892308019        3.86445815450014     
   7.70638327122878        3.73481982739725        3.88174636504373     
   3.82017213266174        3.67435412290239        3.92278942106337     
   1.98652387022684        1.94009538653455        1.98313550342232     
   5.91720820802217        1.93694216625204        1.97036059803132     
   2.00878714463189        5.80652166668764        1.92938957915489     
   5.94064804730183        5.81268731435246        1.92706678977487     
   1.97581331982018        1.89556138980760        5.91364628726741     
   5.89126454437787        1.91956361893933        5.89394386480120     
   1.97912997838919        5.77751991426656        5.85240704948521     
   5.91301621386992        5.78994145992145        5.86334680957163     
   2.27004458985064        1.64366296606012       9.810520182694326E-003
   1.69445574298761       1.966189812547312E-002   2.20969933049614     
  1.039249942503014E-002   2.16997299510016        1.73491263788808     
   5.69895541528872        2.16033338005097       5.379853004662871E-002
   6.10971650615742       4.376857221917145E-002   1.81960340703717     
   3.96432521423829        1.66972901202406        2.20863591047314     
   1.65448836635148        6.01446104945185        7.76356973504750     
   2.28338320449920        3.86102983830608        1.74468926971969     
  0.103697831525223        5.50016931318236        2.20804698603071     
   6.13798211934534        5.55871765941108       1.805054268260014E-002
   5.73181833329503        3.83587544677580        2.12459625208481     
   3.92256866589946        6.11408574049726        1.65678152066438     
   1.71995246035428        2.20991527194100        3.95866485938546     
   1.68547097940973      -3.210655652842765E-004   5.54834462163477     
   7.80091932552212        2.15585010532513        6.24491274854651     
   6.12063093568187        1.70725440497119        3.87072919097270     
   6.15627459632285        7.65703583448307        6.17104302111054     
   3.99162324896737        1.65971805834509        5.52973002705125     
   2.30888071238826        5.52900583971423        3.95019924935257     
   2.25616059603814        3.81235600432634        6.26279867564331     
  4.236254409409433E-002   5.55366463193430        5.54394320846692     
   5.73489195029928        6.06988256633355        3.84575079916827     
   5.67123399046735        3.91100806269918        5.54641363577270     
   3.94811844753378        5.98987086634889        6.18158204214659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.989316729654     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222110441119307      -0.132780662984932       0.491276736639796     
 -8.711652493589534E-003 -0.206205009538172       0.563486184170062     
 -0.612317930169669       0.226129039787939       0.719201072978132     
 -0.368401559697562       0.435543158143876      -0.511206437094430     
  0.350408369210268      -0.372058567894875       0.518271583841885     
  0.588970968266864      -8.882281094289654E-002 -0.597571484113654     
 -0.106051023646645       0.159552252590324      -0.404959927046389     
  0.379971474194809      -6.000332673065078E-002 -0.354159638199085     
  7.802488176191727E-002 -0.153371231226746      -5.069633852890053E-002
 -9.731384955966887E-002 -1.707066362447040E-003 -9.029727358296501E-002
  1.144824819891877E-002  3.942414445721685E-002 -1.237570077711414E-002
 -1.695444379290518E-002  1.113348630625665E-002  8.915612853020147E-003
 -1.637225502039232E-003  0.156306063248421      -0.157716780776174     
  2.665203555522114E-002 -5.417142871999562E-002 -0.104014150938872     
  0.230360230262085       7.745504249571293E-003  0.187969230100934     
  5.421612143619895E-002 -0.101698267376030      -0.187841365960666     
 -0.356967654159926       5.322693999727529E-002 -0.200196935827865     
 -1.787348555435870E-004 -0.545836067038557       0.472230274846851     
  0.802527029038429       0.244753695372144      -0.402772954621286     
 -0.618759753619251       3.317214424557011E-002  -1.29971575396765     
  0.472612973336363      -0.929859155844637      -0.648439003651779     
 -0.750614838102594      -6.340665084050098E-002  0.431953222292135     
 -0.112982333579371      -7.413077315325510E-002  0.293249933285577     
 -3.659896711549047E-002  0.344728092021658      -0.439365610155037     
 -0.473651015220713       6.471179954421259E-002  0.257850689712626     
  0.379041166242578      -0.190108079859572      -0.592183729938443     
 -0.533440673648667       0.843157475750045       0.596330732787532     
  0.430017869588797      -7.580147900456177E-002 -0.194061739758252     
  0.270386376508628       5.905018075483010E-002  0.134484190811400     
  0.209234387277057      -0.122255659745472       0.385601469345430     
  0.739842750223758       1.927997989516354E-003 -0.629622277170706     
  0.720124924463171       6.097496773299467E-003   1.45744097969831     
 -5.305855034466244E-002  0.790543776089339      -0.295227232718819     
 -0.771101770205901       1.261523355144266E-002  0.695389419403770     
  0.118848836594511       0.225066140320664      -0.328994758690368     
 -0.283977202143645      -2.326405974250510E-002 -0.462773602070535     
 -8.567654160387378E-002 -0.259910702352743       0.224516005647660     
 -0.332365847754066       0.124833039629782       0.535043099222364     
  0.137574946645656      -0.673189046648905       0.241402399170781     
 -0.148850398262489       0.284512330102315      -0.255025985622006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6699241826557       -14.8760067796082       -27.1698227728953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.26642735490421        10.3328760893476        10.7017200652836     
**************************************************
     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
--------------------------------------------------
  5.522057828741437E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78570636809570       8.602406813604633E-003 -5.256949415435745E-003
  4.888384932034576E-002   7.68093733258217      -8.438655111728308E-002
 -4.033223456900235E-002 -4.392875002975172E-002   7.76312845597473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.144057069654342       0.216474748278649       1.932766219631104E-002
   4.09442740547103       0.122642208869990       2.793859878231739E-002
  0.208887830028446        3.92201811454660      -3.077217512065510E-002
   7.73854176978047        7.42347828773847        3.85417997472740     
   4.03947732049744        4.07969992182792      -2.979609173400793E-002
   3.78933560588238        7.58306512493363        3.81843541813080     
   7.65431768252008        3.70988270321555        3.85864893730389     
   3.79047590970457        3.64498667291580        3.89853759636577     
   1.97307639720375        1.91233341608448        1.96732146889779     
   5.86204023519807        1.92282985071451        1.95555301327287     
   1.99414468093577        5.75042668940114        1.91164535098212     
   5.88887421147788        5.75718231719116        1.91978107998809     
   1.96751153293829        1.88375504798929        5.85165726025308     
   5.83481860178101        1.89479878979688        5.85424621389068     
   1.96536539167936        5.72448383659011        5.79388778694609     
   5.87129314323751        5.73426228723642        5.81343706026292     
   2.21693384940374        1.67646678583576       4.145859308972816E-002
   1.65736135687499      -8.478739633671489E-003   2.17088329412673     
  3.498553764762581E-002   2.14046244666539        1.75867801105018     
   5.62955129401416        2.10316334363343       5.442484318988597E-002
   6.19494627859778        7.63599922367664        1.73157859332175     
   3.90900260388771        1.66785599499133        2.16825200334821     
   1.68946188781138        6.00100746165037      -6.362996196349791E-003
   2.29437546471067        3.82803730473008        1.74529331837219     
  4.103946355067521E-002   5.47257558237490        2.14837210892539     
   6.12206926323499        5.52607262950221       8.566942628816247E-003
   5.59663107580435        3.88507888115460        2.11483492065274     
   3.94547930175186        6.04757250819424        1.67624279310102     
   1.73723121086736        2.16702619554470        3.89376436861949     
   1.68921288990040      -1.187111292979078E-002   5.56647667597289     
 -1.608051635083891E-003   2.12269571560371        6.12193883272809     
   6.09714646625040        1.72219918486296        3.87636428442211     
   6.09835804736140      -1.000963874228060E-002   6.13494084927262     
   3.90456753997391        1.64947449714786        5.55768330597690     
   2.27859112363869        5.51004557869530        3.83818690656758     
   2.22397542012739        3.79232610011513        6.10773420141985     
   7.78733262501268        5.48695209880632        5.53910878117553     
   5.66554770969425        5.98163601735624        3.83277966110823     
   5.59101521197681        3.78513908496249        5.56536033401887     
   3.93122093368447        5.98392374069437        6.09501014545949     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.302082873139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.126419601607047      -0.467907854492063       0.585808782488609     
 -0.236152485588716      -5.331295271197299E-002  0.616957944335248     
 -0.468446600890018       0.367053506888398       0.747406281730794     
 -0.243509860045686       0.621485203004351      -0.567531638346569     
  0.212505212331995      -0.452743165557718       0.629946750624376     
  0.449427875432881      -0.253066379733972      -0.464412102377690     
 -3.103404136534123E-002 -5.445747442161111E-002 -0.376828827325831     
  0.307783920026031       0.174891559356165      -0.479147897894015     
  1.851826281455130E-002 -3.280320027349718E-002 -6.065247129887300E-002
  3.399297408449024E-002 -0.102380677870059       0.252287849880412     
 -7.194002628739839E-002  5.169010971231406E-002 -5.633696135424741E-002
  1.806163066887743E-002  5.950307594185385E-002 -8.305072712255158E-002
 -0.181929665688689       2.841103890982669E-002 -0.170004659384196     
  0.218651322305957      -3.213747777527002E-002 -0.291824143471300     
  0.101105070633784       0.260557267260452       0.171602477762618     
 -0.127225476185021      -4.091349459584337E-002 -0.103735591457145     
 -0.186610463026769       3.139464182522747E-002 -0.466894499239244     
  0.233063296067696      -0.256837520831141       0.575414440867679     
 -8.019424655319319E-003  0.487514719709502      -0.552752856838394     
 -0.209906620577145       0.195917546181248      -0.755056375703167     
 -2.357853390135645E-002  0.807532019987055      -0.413503280997241     
  4.615422265677084E-002 -0.345501072786451       0.532620967063831     
  8.104613533812445E-002 -0.348499363164547      -0.750202348864896     
 -0.261227349826250       0.355737726458186      -0.495978698280928     
  0.237258128719794      -0.355250630690677       0.502547083746775     
  0.124638265080997      -0.190808141290972      -0.780756738046000     
 -0.111785301393681      -0.886268909612069       0.352390142313121     
 -0.132019759089823       0.225633439199915      -0.409227149410716     
  0.200413013990892      -5.117781416466571E-002  0.384983806076156     
  8.223263581158778E-002 -0.414747565228390       5.412277272900598E-003
  0.281311892310302       0.209334734162987      -0.235919278285358     
  0.225574752649089      -0.118269003201034       0.623476109957683     
 -0.313166995041330      -0.417502195586665      -0.189220072101595     
 -0.198326937683492      -0.211442098188445       0.319327083845280     
 -4.593494630550350E-002  0.272971960506042       0.671446360177573     
 -0.104604395802948       0.325248511423755       2.684484319392054E-002
  0.657248873591544      -0.155612145400907       3.510144379444373E-002
 -0.229168985684369       0.163125213293288       0.845038620599955     
  0.217668627072025       0.649930751776005       0.133110806357125     
 -0.425872808297671      -4.465397611164418E-002 -0.309579711949150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.4258306058082        27.0074754474270        19.6454538814291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.44079823321563        11.7002418948212        8.48876133827429     
**************************************************
     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
--------------------------------------------------
  5.522057828741437E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75522943386745       8.477106442087975E-003  1.133497667009977E-002
  4.864461009751844E-002   7.65121992505393      -7.434848359739946E-002
 -4.007507929265123E-002 -4.364866364290629E-002   7.71363133624470     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.140939682328596       0.218938051416330       1.911976349510370E-002
   4.07166733195996       0.113843658518868       3.816042378023878E-002
  0.191651892444448        3.89923671158940      -2.261788913629522E-002
   7.70612523301345        7.39504088116535        3.84819129927983     
   4.02359259903931        4.06256978155082      -1.132026944617312E-002
   3.79019659180783        7.56227922454490        3.79730323767102     
   7.63180908397113        3.70217474456636        3.85340661134049     
   3.78364621199784        3.63355571872447        3.88745984612279     
   1.96958924765907        1.89709347808786        1.95824653112174     
   5.84109273321442        1.91356857237413        1.96120598118370     
   1.98633817517344        5.72542272406085        1.91345960170864     
   5.86132700955562        5.73074732151233        1.93123248584319     
   1.96135912996349        1.88183919041203        5.81844512275193     
   5.81349947837281        1.88662182870662        5.82661248741003     
   1.96296239560461        5.70574592098035        5.77431587745760     
   5.84919149109146        5.70692529872340        5.78986320769639     
   2.15935709498217        1.68811036835874       1.244204608398347E-002
   1.69008605333436        7.60517256069983        2.14324973422924     
  6.862241392132705E-002   2.19181897700794        1.70649995920477     
   5.52483864185389        2.04320299451507        7.66576776902642     
   6.24435670085261        7.61417254753787        1.68005202486253     
   3.86659095359072        1.61451763872628        2.21621375756424     
   1.69402699290490        5.93269439188080      -1.200309827292659E-002
   2.29309911802304        3.84757123978771        1.69817391409456     
  3.222564822242657E-002   5.42114063075030        2.17551665678021     
   6.09145374438578        5.44623948364286        7.63537007062030     
   5.48811005268941        3.85839642295411        2.16859633817081     
   3.94188896691146        6.04004786565357        1.65126258567704     
   1.77644367726448        2.15046436231019        3.90056596576139     
   1.73918404234842        7.59647446826272        5.53349383667645     
  5.708180371726058E-002   2.13694788769867        6.02255896289247     
   6.11570894905133        1.72995147639117        3.98644897112416     
   6.11153915673582       2.551167476187412E-002   6.03204343986280     
   3.83493405084092        1.62457850611034        5.60740803114578     
   2.25266016336473        5.54702311430404        3.84360589083803     
   2.20881975529036        3.80930300961286        5.99451329726991     
  2.303426409219112E-002   5.41410546755786        5.55897969500259     
   5.61164572958485        5.95716107967565        3.93519075683319     
   5.53433930192798        3.75842609127346        5.61060410698807     
   3.89018013414496        5.99967648832800        6.03262107796925     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.977645046769     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.148944823149991      -0.634019865789806      -0.205650476003272     
 -0.478588082314149       0.109649863956636      -0.171278903194557     
  1.977016852828632E-004  0.458954474684281       5.863812487131508E-002
  0.182088241362125       0.463919343750393       0.300133822438739     
 -0.188963589024042      -0.359903168109525      -0.181274219934249     
 -3.650710724838127E-002 -0.437193198085091       0.457412146129429     
  0.319591737691712      -0.178407844057449       0.351378074884848     
 -0.100275356342574       0.370205968522394       0.249248334945459     
 -7.378572598928662E-002  0.156286327919103      -1.932018513192943E-002
  3.014621836682188E-002 -4.622997795621797E-002  8.239341655581831E-002
 -0.101168666009206       3.275225869438328E-002 -8.697209336987517E-002
  0.119553218949919       2.747906361340761E-002 -0.153781198048081     
 -0.260173595471884      -0.126911882217962      -0.200960746217342     
  0.154133260524516       0.121113902145028      -0.224335508393598     
 -1.255699984913032E-002  0.201710752403463       4.435789850810928E-002
 -0.138041240198797       9.828270982683188E-002 -1.958320456415594E-002
  0.180606594595762      -3.911974098316662E-002  0.685645997268581     
  0.185376114451793       0.421324138456879      -5.919816226531852E-002
 -0.915069815920458       0.120967418629961      -5.217820571312037E-002
  6.717616226388462E-002  0.201884095816417        1.83477429123182     
 -0.544041715080019       0.708166956154730       0.220980317734673     
  0.912167312905963      -4.781535891955525E-002 -5.608518248676776E-002
 -4.915464956190884E-002 -2.861102086820814E-002  0.112956563803984     
 -0.162884511312018      -0.323148711931755       2.594399573061719E-002
 -0.282761585637302      -0.185491433643818       0.166550597886182     
 -0.217624670370880       2.524508249906326E-002   1.53224228652177     
  0.486616055699537      -0.770265396434949      -0.196174544238525     
  0.267719720887563       0.168236914851055      -9.968562442303744E-002
 -9.427807179256775E-002 -9.024542207909832E-002 -0.624936805678704     
 -0.262208350680134       0.309430687518115      -0.451963448788743     
 -0.502463462844753       0.188723494734386       0.118329894632142     
 -2.445173000457894E-002 -0.161791048756724       -1.93855539828370     
 -0.189174396475536       -1.01293534983244       0.395571097609284     
  0.663348657759104      -0.254359872899237      -0.180064389080314     
  0.174674716042205      -0.147353459790308      -0.114493427277512     
  0.238768278069617      -9.400935699789943E-002  0.558860962192034     
  0.206793824462467       1.952412928777619E-004 -0.419505895843549     
  2.156872551796354E-002  7.828468730047745E-002  -1.48579038841399     
  0.113870180884487       0.815799946010851      -0.385251793528462     
  0.160581466496920      -0.135080384915113       0.127535534176052     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   49.1713338806798        59.8294421906534        56.9677432590499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.93772483060996        5.26732498949271       0.927949377155664     
**************************************************
     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
--------------------------------------------------
  5.234062063201501E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72987579205924       9.872650418289676E-003  3.758246285247609E-002
  4.836831187456560E-002   7.62891004365504      -4.807237441877911E-002
 -3.975124461614514E-002 -4.329595190483590E-002   7.65129979872697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138050953171204       0.212899969224301       1.523308393820779E-002
   4.03770252395841       0.101588036249154       4.840691892873725E-002
  0.163351354216341        3.87875725882580      -8.063816175547661E-003
   7.67841408319371        7.38254784303147        3.86062256153189     
   4.00547905391673        4.04468242144756       1.824231412643434E-002
   3.80150476719391        7.54877391026682        3.79370593457033     
   7.62574286105233        3.70028403063105        3.86649188076707     
   3.78988205100395        3.63156774402969        3.88932319531001     
   1.96836337079824        1.89159873453146        1.94955068986010     
   5.83573863117587        1.90418614227306        1.98045920449611     
   1.97462077885892        5.70788917901178        1.93153588712234     
   5.83778090776599        5.71036370838158        1.95536820936924     
   1.94603524389362        1.88483391705149        5.76590972959082     
   5.79926637149975        1.88761049114579        5.78906984876879     
   1.96625442103254        5.69764580507492        5.76071025536736     
   5.82551531347226        5.68864513629050        5.77262181678742     
   2.11843265789947        1.68857987838910       6.114710242713585E-002
   1.64645821521556      -8.007238458125922E-003   2.26661301777850     
   7.72239361459342        2.30541144717559        1.69534570547797     
   5.50819546232767        2.09864730776133       7.939274000348381E-002
   6.20389260190274       7.157737417382631E-002   1.69711709116808     
   3.93571287733175        1.53105550629277        2.24751850202676     
   1.71035926525735        5.84910476476478       1.910609458119749E-002
   2.27042878424985        3.81565643951882        1.65823121205283     
   7.72516800701485        5.35655718781084        2.26826143835673     
   6.12294865366244        5.46183853712312       3.059402228143318E-002
   5.43152574563153        3.74506739156220        2.23470312989459     
   3.96302206676077        6.06119847069051        1.63331870178560     
   1.80895718012662        2.13807737261132        3.82828558372852     
   1.67640082547418        7.59291954565087        5.59857463090223     
  2.199558957648984E-002   2.20013081119188        5.93232371250316     
   6.14270991658213        1.74415876358494        3.86293052777346     
   6.21060421451292        7.57558739860130        5.89974140334968     
   3.87361677209130        1.54909180986825        5.63535743778548     
   2.22089547033766        5.58793023995977        3.84100194133950     
   2.25102877514760        3.80511741250099        5.88254527245106     
  6.358027106153305E-002   5.34007783938657        5.52766238316248     
   5.57542648000973        5.94529600988494        3.85627355698163     
   5.45722629401170        3.81842468533981        5.63465241475628     
   3.87689811532852        6.02263895455563        5.99517795513537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.605219070174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104958858630288      -0.530999960754993      -0.163284920406636     
 -0.246231034949284       0.536818763839672       3.324236770850473E-002
  0.216912414101727       0.596159261753750       0.172556540088520     
  0.240866300289375       0.326364507205810       0.293280380423126     
 -0.176121058783554      -0.413704693550477      -4.610278474050470E-002
 -0.264019178899915      -0.524798449500734       0.470318806678384     
  0.328085977453014      -0.418597428791845       9.403943360524897E-002
 -0.241379010228497       0.344052667800958       2.021785899641702E-002
 -0.111200059224628       0.372424910716245      -2.184702707244450E-003
 -0.132489575145633       0.230751332900999      -0.242732337220978     
 -4.590789944101904E-002  2.038204145537919E-002 -0.107058614456718     
  0.187223135192611      -5.596207520609509E-002 -0.282730285096896     
  7.661845492067972E-002 -0.148314532891161       5.588390151446107E-002
  0.122414264683785      -3.877198431573353E-002  9.825311339621741E-002
 -9.128329892243416E-002  0.114191385596800      -0.139336984259488     
  0.212158785081612       0.114623989791304       1.195972754556232E-002
  0.262607497710657       4.662993576535648E-002 -0.181304102785233     
  4.352767612634814E-003 -0.155930941879102      -0.791034740131912     
  0.703663091414112      -0.551006866977831       0.233851319720037     
  0.340819000173081       0.102816729613292      -0.723392971983028     
 -0.386167167819154       -1.24555220611083       0.537670614932577     
 -0.692798418898844       0.364299579865480      -0.326061603271524     
 -7.898036096491179E-002  0.420444618763828       0.217133448092988     
  7.101489506679522E-002 -6.321455594046339E-003  0.613497998024850     
  0.324208000401543       0.531250322234932      -0.372383992908910     
 -0.404030088081946       0.340203153091388       0.442995275542744     
  0.436471466425810        1.11075780371626      -0.480649765902576     
 -0.428548790156558      -0.276765638320855       0.235953080498923     
 -0.152107127563644      -0.197488728822639       0.262821366175316     
 -0.188443975163424       0.446817008431189      -0.703306563116706     
 -0.271700837793214      -0.241057698000860       0.132912430098861     
 -0.281267447678136      -0.413459628251826       0.732777774216149     
 -0.465462338084894       0.257522323723234       0.499443712014590     
  8.488195012743993E-002  0.159065981286036      -0.413166255348523     
  0.304125532174364      -0.392414025481123      -0.156677289531611     
  0.241507665330708      -0.522771146624070       0.822668058103220     
 -0.458352518093871       0.341690653919876      -0.253053239940843     
  0.197614351230748      -0.128089933007224      -0.232708951691751     
  0.404835071948404      -0.297780588623322      -0.467686110442446     
  0.250236294535373      -0.213146280796261       9.958339196779592E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   75.7121861553953        101.896247708288        94.0331070083492     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.54773877081233       -2.80618520052314       -7.08521633786183     
**************************************************
     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
--------------------------------------------------
  5.234062063201501E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72962351306433       9.656537867359545E-003  3.960667708333411E-002
  4.835939898127380E-002   7.62953059667238      -4.558634004082808E-002
 -3.972954721322136E-002 -4.327231969601862E-002   7.64712349340035     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137896644443570       0.211767665679136       1.457562957737962E-002
   4.03521618193415       0.100908893680357       4.851556159592822E-002
  0.160785135073752        3.87886462338076      -7.052956359374666E-003
   7.67808611932363        7.38403597617555        3.86251531682425     
   4.00449019743114        4.04380345121803       2.038127447876126E-002
   3.80367354829775        7.54961269257556        3.79487396784625     
   7.62796747474454        3.70049539310683        3.86830822290260     
   3.79157190029107        3.63318817265626        3.89060871470588     
   1.96884521938495        1.89313314231882        1.94950179210369     
   5.83709494107101        1.90396180684912        1.98140003883836     
   1.97419600163866        5.70836944594199        1.93330124521660     
   5.83754311496596        5.70994955008328        1.95693243853334     
   1.94572425678627        1.88491545835947        5.76151831856022     
   5.79923596100639        1.88842176733967        5.78662191655406     
   1.96705823126951        5.69877287219556        5.76000177017729     
   5.82505698834261        5.68930301251885        5.77242137261270     
   2.11806406856591        1.68869960246672       6.872487805346790E-002
   1.64934684142811       7.300101944282342E-004   2.26322573554647     
   7.71468434244292        2.30983915476020        1.69807268837659     
   5.50888868516287        2.10090096865708       9.921896833547882E-002
   6.19958551071628       7.358726451273645E-002   1.69812337962059     
   3.94251051360648        1.52785594648715        2.24314093167699     
   1.71227048811982        5.84865372294649       2.766624374934106E-002
   2.26757829562690        3.81012906077231        1.66241669882697     
   7.72371286391240        5.35651674770203        2.27193019678850     
   6.11971302344207        5.46492999037035       5.518026724928703E-002
   5.43698283193810        3.74279056556057        2.23565433418645     
   3.96338585233111        6.06180663850660        1.63545583219208     
   1.80951548144942        2.13638896295922        3.81864053022463     
   1.62059994665636      -2.490770875514125E-002   5.64741341779590     
  8.827545489778998E-003   2.20444450738268        5.92950154122754     
   6.14446612231321        1.74366229858336        3.84123266641039     
   6.21352152504357        7.56759497560400        5.90257596999590     
   3.88497689324810        1.54308747956529        5.63415567913102     
   2.21979264255455        5.58925886659269        3.83655240139608     
   2.25860325782057        3.79829714713339        5.87920005656449     
  6.023592774023090E-002   5.33823193132093        5.52052736995115     
   5.57709501538490        5.94349058996738        3.83499298541517     
   5.45495056802899        3.82313770749179        5.63127331192425     
   3.88161350867097        6.02402678658524        5.99585270060430     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.552823706392     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.115330820666206E-002 -0.503204509170689      -6.456683511931947E-002
 -0.185818938025226       0.557733048441267       0.153482455670532     
  0.183921658751241       0.579258794387900       0.270658238731114     
  0.221352104200320       0.324788131475923       0.212223563662230     
 -0.136357308678348      -0.426821565985092       4.300011487679151E-002
 -0.233737925466542      -0.497072174273574       0.351403999685040     
  0.278651132663710      -0.425235228225781      -2.975612403879816E-002
 -0.194892789415856       0.329079876352764      -9.783506488456753E-002
 -0.111095096058812       0.365493860569209      -2.818094955779574E-002
 -0.163217994184004       0.241394807403544      -0.298806976462178     
 -3.916809004129496E-002  2.868829911668548E-002 -0.103912868114813     
  0.189277713965869      -5.141837195819752E-002 -0.305347239138841     
  7.312638571383348E-002 -0.126692342124699       8.613071113673314E-002
  0.131039975403805      -6.843406284658336E-002  9.588897532927083E-002
 -0.107323047524005       0.114178969476193      -0.138950465748263     
  0.226087763232603       0.100614393517362      -2.383118825121332E-003
  0.246966512589917       5.912192734776735E-002 -0.384904508780974     
 -2.625663947181314E-002 -0.314516898085033      -0.761997022190503     
  0.884715170098785      -0.551725473496489       0.183017771346072     
  0.315252098674514       0.117329121128521       -1.11435709921172     
 -0.308506524616599       -1.31120352924832       0.495898522465124     
 -0.846766077514417       0.358673395518950      -0.259367884741981     
 -6.942168636279049E-002  0.411854420565887       2.454760469075515E-002
  9.890302442470821E-002  0.113758335448432       0.584646055756846     
  0.435976972754827       0.542855145023547      -0.348111951430406     
 -0.373376424993398       0.301383964215574       3.132521942996646E-003
  0.344653875370639        1.17512063624324      -0.438987791648766     
 -0.533851140752872      -0.286456722506096       0.200373480999870     
 -0.136164905320063      -0.184077856170387       0.495800081454890     
 -0.137804596011268       0.247511542528249      -0.706993964155198     
 -0.100918053766522      -0.262043202667711       0.111562273790210     
 -0.275760380997567      -0.448145600762427        1.20880842206256     
 -0.480068664391607       0.363462332125231       0.440993909921864     
 -6.783020570934602E-002  0.194225916614132      -0.410217389982188     
  0.295665450108980      -0.372770512944139       1.387371421203659E-002
  0.185955633740211      -0.389949341038815       0.807759561075390     
 -0.381424190824978       0.369317280122699      -0.165183099355999     
  0.171627033368636      -9.869498320019304E-002  0.238741384772535     
  0.420900535072739      -0.351393518591849      -0.407090209932189     
  0.156089653355828      -0.223153602798445       4.560648572521005E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   75.4690910523829        102.797161176424        95.4586361478317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.94190863216168       -2.67771385073226       -6.91981001584812     
**************************************************
     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
--------------------------------------------------
  5.029814614094472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74900727409275       1.215509027608415E-002  6.239463429616178E-002
  4.843712385330347E-002   7.66011691652859      -2.325891607770039E-002
 -3.963307557424540E-002 -4.316724546546451E-002   7.62855468029728     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134250594146138       0.195677494582475       1.106726706196459E-002
   4.02143478550798       0.105437721402216       5.800777979016981E-002
  0.138004712371745        3.90184527315760       1.212182547828495E-003
   7.69851864984978        7.43047168250815        3.89340449677587     
   4.00546721258853        4.04454947480270       5.091616747896926E-002
   3.83428859742466        7.57580289019549        3.82122914771189     
   7.67543643472912        3.71244709066453        3.89824382526258     
   3.82004963033204        3.66679321387916        3.90968958078891     
   1.97402789266940        1.92604970580922        1.95050943671153     
   5.85261156430351        1.92237939423567        1.98616132299750     
   1.97515868213933        5.73426102084000        1.95189047308202     
   5.85434761797666        5.72557511287431        1.96446048008809     
   1.95127040026749        1.88730729283620        5.74148381147312     
   5.81791501553238        1.90339048337839        5.79148334176158     
   1.97727282047972        5.72999908594469        5.76487692837867     
   5.84020732479815        5.71792495112060        5.78739944096436     
   2.15980460466033        1.70467321579468       4.069658835330835E-002
   1.66490681352871       1.621949393531817E-002   2.16553949988806     
  3.579718443926477E-002   2.26590617096719        1.67086858878878     
   5.55595140207596        2.13223182360637       9.560661237211081E-002
   6.19952498509357        7.62820131419901        1.72699774876003     
   3.91815536076059        1.56169620893787        2.18455036077160     
   1.71967409023830        5.91083800853458       5.908756136526645E-002
   2.26676317497591        3.80553772501471        1.74900990078800     
  5.993039840711616E-002   5.42401738902752        2.21336819042200     
   6.08720430131270        5.51490270788807       0.155310998376904     
   5.53190896711300        3.84979690811903        2.21379080165299     
   3.89296385575502        6.05504115932447        1.69275698120734     
   1.79776625810345        2.10869297688048        3.84890869812991     
   1.56524766503354       3.793119962289230E-002   5.60533917840951     
   7.66596543466086        2.22997964291422        6.01188641105138     
   6.13754670155235        1.69391686822813        3.87090383558185     
   6.20187571405935        7.58977172205238        5.99005971323277     
   3.95808211506989        1.52696637255830        5.57884268468232     
   2.25320434391434        5.58588097755651        3.85445007460122     
   2.32223192781937        3.74978455687197        5.93246603247069     
  1.429718045422151E-002   5.37695284605841        5.45574175408889     
   5.62449751762819        5.95547020631111        3.80663757766206     
   5.49630728310056        3.83999170941045        5.58188981009230     
   3.92884438770064        6.03266643114738        6.01422051494407     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.965833461742     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.149162020826839      -0.252235555719742       0.295101174691603     
  0.187333097181085       0.322331447713991       0.404667068899764     
  0.170976906527059       0.415405922696938       0.487030599235584     
  0.171516486397605       0.231053001614671      -0.111096442660976     
 -4.582234608198703E-002 -0.356620294723762       0.181724229288122     
 -0.128959450662332      -0.326875293077765      -0.217327939556389     
 -0.164976126540726      -0.279090561930935      -0.517838164247747     
 -7.456703213660839E-003  0.154350041104377      -0.384727820426397     
  2.991070627752397E-002 -0.333753839365465      -8.386088209126549E-002
 -0.122578726281394      -0.140911519384461      -0.141825061997077     
  5.618255909705407E-002  8.761527445522331E-002 -6.943862979183829E-002
  9.033011709767570E-002  0.344066240202045       0.380659338247005     
  3.946502366655850E-002 -4.612334798361172E-002  0.288405157122768     
 -0.148202514940617      -0.388775756763962       6.208478837872218E-002
 -0.127885399239310      -6.369133631465486E-002 -6.939941504638042E-002
  8.349964279311604E-002  7.687019423293991E-002 -6.605239179871780E-002
 -1.490580080915076E-002  0.221210358248287      -0.234973287377406     
 -0.163509959748415      -0.335918040759087      -3.152918928977010E-002
 -2.036821494699402E-002 -0.330171227363778      -1.099006801437422E-002
  0.182116180435140       4.591482809315971E-002 -0.526817326415925     
 -6.955655185293569E-002  0.727636051377214       0.109707865389454     
 -9.026894575981147E-002  0.379149664203172       0.180073917630382     
 -5.512854716116576E-002 -2.444121809776705E-003 -0.862588466145733     
  0.164382991296277       0.518094407776829       5.965010830820545E-002
 -7.964824159201259E-002  6.930881553383757E-002  4.587920756454700E-002
  6.843159666999415E-002 -0.219625754067646       -1.79935039712257     
 -2.738700103994384E-002 -0.733088891482597      -2.790202310510531E-002
  0.235258232235849      -0.185283254355407      -0.152198910618320     
 -3.284480180420547E-002 -8.007334771804374E-002  0.245977977647504     
  0.154502826566564      -0.998860105668087      -0.352184143237138     
   1.25650023756910       5.761101026325917E-002  6.757704357860291E-002
 -0.240858539101484       7.162180791235172E-002  0.412035346751594     
 -0.290437639685410       0.345948033905071       0.128272406300297     
 -0.909410785092497       0.179368445737302      -0.152568871502933     
  4.186661528972199E-002 -0.141580098757591       0.539294730316457     
 -0.178979234251451       0.849066553446111       0.306481713812489     
  0.409585681880786       0.340432796251938       0.461531950958552     
 -9.183753782284632E-002  0.136244958170867        1.27826100318966     
  0.296693466896739      -0.198691061073223      -3.302059499670158E-002
 -0.477218853246693      -0.159292242510832      -9.279128474847952E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   68.0128716441906        85.9407185058687        80.2464600624013     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.38477017650012        1.12762132788240       0.643631792662227     
**************************************************
     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
--------------------------------------------------
  5.029814614094472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80180061667544       1.464052376195932E-002  8.580809296470665E-002
  4.872262503006871E-002   7.72334568299205      -1.295879571928352E-003
 -3.971030076990874E-002 -4.325135700434569E-002   7.64341894756062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129397719429835       0.176737995853801       1.482075244311219E-002
   4.02783291069116       0.120566316231119       7.678242015945666E-002
  0.118997867295715        3.94958358289409       1.417267686778361E-002
   7.76051742076418        7.50823491770668        3.93455223362109     
   4.02108999170739        4.05264193709624       8.843446963522149E-002
   3.87634410954840        7.62710163512224        3.86364836106903     
   7.75239948283631        3.73637589203453        3.94058062433014     
   3.86403699456106        3.71758714282611        3.93755557239823     
   1.99634642009841        1.95586933057690        1.95249109173226     
   5.88163842971156        1.94854523365776        1.98836399763454     
   1.98993656295669        5.78847444509338        1.96928262556273     
   5.90185528175807        5.78034094179579        1.98832917237343     
   1.96415205820546        1.89408419859507        5.76878644998043     
   5.86238558136914        1.90457384635247        5.82956003344121     
   1.98915811431573        5.77548689346401        5.79303199325769     
   5.88019884701289        5.77241501403231        5.82629893503138     
   2.18588214356393        1.70237372234355        7.62209990511866     
   1.66291714460437      -2.172886926341865E-003   2.09014139706773     
  7.462050494156887E-002   2.16627557459348        1.69415277797845     
   5.60211556242603        2.12773001874638        7.67509372889213     
   6.15765085676618        7.68242339073668        1.81009750684060     
   3.90855486767033        1.67359906822016        2.16627134941527     
   1.66559685840226        5.95930159840839        7.62914514222893     
   2.30174902441069        3.88662156671936        1.83558607376338     
  0.103026471785967        5.52179552952259        2.18782277474644     
   6.04886992178854        5.50642298737411        7.62901420683300     
   5.67091887124966        3.87962870105039        2.19133124523153     
   3.88804130470212        6.06063268292383        1.74952503075669     
   1.77959319101725        2.11446882326320        3.92364608505245     
   1.65332140081732        7.65602886814417        5.52989557691837     
  3.253236726269790E-002   2.23538931405949        6.04372511157630     
   6.12203475214188        1.65158231207176        3.97476258705792     
   6.11511635239005       3.913571536997088E-003   6.12051512004671     
   3.89518606434473        1.56186390676356        5.50020375715163     
   2.31949073804829        5.59169456235985        3.94822452394052     
   2.30725763575449        3.85619940687051        6.05576482016805     
  3.903305681336387E-002   5.48889870432942        5.49392709599574     
   5.67579056129294        6.03967494981782        3.99965162113530     
   5.60505658716864        3.81739480732655        5.54995879308877     
   3.90953062320436        6.04699396742946        6.05727154852483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.046574971537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.463836338462363E-003 -0.126335474931126      -0.181880479457089     
  0.148295774905888      -0.149347022924460      -0.148040629785700     
  0.415096276337276       0.313720436228956       0.198945609036641     
  0.267115415571682       0.250022901281314       0.126968825171266     
 -0.170107298218235      -0.119093707272614      -0.275692711037127     
 -0.402086668827273      -0.161887823312176      -4.605713629077558E-002
 -0.160801774312705       1.899092975115144E-002 -2.924659373348414E-002
 -0.185294489218766      -9.474742746539934E-003  0.103700930632717     
 -0.114421858089810      -0.395120565585795       5.632864410170922E-002
  9.585935121061391E-002 -0.409371431454286       0.176463834807711     
  0.232930115277414       0.205974570101650      -0.131230906441472     
 -1.456843576458697E-003  0.237254140939973       7.890271635204225E-002
  0.132680630591765       3.454119364249077E-002  0.140067718122552     
 -2.950759639691674E-002 -8.574770771775257E-002 -0.173210153593218     
 -6.509287490478945E-002 -0.191786308745918      -0.148897970927210     
 -0.136880972920060       8.042841750923377E-002 -0.263847143920854     
 -0.102044996633691       4.218926509238800E-003   1.13257693864022     
  0.173354686323577       5.862514842101482E-002  0.378147744229618     
 -0.725915077769763       0.225457419816320      -0.112800441608335     
 -0.250142758918072       4.643828132367869E-002   1.13422864034143     
 -3.507057566896541E-002  0.601171337518525      -0.262249076151734     
  0.650835470314960       6.567167813059657E-002  0.250297926465793     
 -0.101557958164088      -0.185347840722009        1.15185277437483     
 -0.186747260295195      -0.270988543450687      -0.311287596500486     
  -1.08411203952897      -0.185291012752800       0.263500039764826     
  0.166768251000865      -5.096318938849107E-002   2.19332381184485     
 -6.742822091310587E-002 -0.347507594674214       0.236786747527088     
   1.12602674020069       2.118431831184970E-002 -0.325946657207382     
 -8.776956419277174E-002  0.116453229258718       -1.08868157974520     
  1.573016575487678E-002  0.844587177638108      -1.229673760559760E-002
 -0.224322443075349      -0.225404514971486      -0.431683464085148     
  0.264920048093863       0.371030060357166       -1.18046434710284     
  6.335697799043609E-002 -0.317434182660762       9.894554762949481E-002
  0.228414216323382       0.311153679093255       0.472646252726777     
 -0.155526092023379      -1.159287481691424E-002  -1.06978489745200     
 -6.847000471524513E-002 -0.462701888388566      -0.166808904990944     
 -0.291578172448446      -0.309153595488701      -9.084356594072045E-002
  7.421920476327347E-002 -0.213076799306893       -1.80211843534206     
  6.174237112761500E-002  0.211301824089016      -0.123172433597095     
  0.527991444467211       0.209690687700676       0.179391654472917     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.5413154252493        39.8332807516881        45.6522058622954     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.93866371594668       -1.55359628240291        6.28503194411691     
**************************************************
     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
--------------------------------------------------
  5.029814614094472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87405977618923       5.187843520918305E-003  0.112481211841889     
  4.904185556792680E-002   7.79939465944020       2.980256769826181E-002
 -3.989910786576245E-002 -4.345700045074029E-002   7.67976044349255     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119683400701424       0.156209508700571       1.835728908175237E-002
   4.04665794790446       0.127378673564236       9.150834292116668E-002
  0.111225228831361        4.00791244081657       3.555805955836947E-002
   7.84877384508698        7.58532405133707        3.99391535278404     
   4.04272158317607        4.05540583969497       0.130020850925016     
   3.91715229850426        7.67858345977782        3.92377173099469     
   7.84409976133566        3.75424137757994        4.00329786651075     
   3.91694452126632        3.76912171321633        3.98416957749888     
   2.01690326444245        1.96579085667462        1.97062131498347     
   5.93431528093459        1.94634960560087        2.01345502336502     
   2.02292941605100        5.86523688372787        1.99466407654318     
   5.95792335213054        5.84715243739681        2.03928965364909     
   1.98393911158570        1.90800216199481        5.82485419325058     
   5.92064237556581        1.89850957556581        5.87277277334664     
   2.00453237934410        5.81589355129267        5.83867634772749     
   5.92727001834050        5.82084356654180        5.88188700692990     
   2.29341514355351        1.75258221362867       0.107246688816290     
   1.69943607500301       9.159143544639528E-003   2.11955582854637     
   7.86792915907508        2.13475613966524        1.80455256723170     
   5.69318912761358        2.21466387973379       0.142280762267356     
   6.07457457304622       2.955691762371154E-002   1.80579034962466     
   4.00118288819528        1.76410029603592        2.21335422514565     
   1.67137470887501        6.05869874490271       0.117178728299530     
   2.29289541707113        3.92089547647603        1.83930060882506     
   7.85244909252204        5.58029062444540        2.33147062587468     
   6.14551932896605        5.56125027594631       0.134218322532840     
   5.81442076553756        3.86852901165826        2.23122530143833     
   4.06923063056306        6.10739571547731        1.75276603070758     
   1.74271031593433        2.17819110742315        3.83462665249738     
   1.74722760528206        7.72955190507585        5.52660834833143     
  9.696620840328846E-002   2.22108658257124        6.09720861433902     
   6.17888812503134        1.66452819716729        3.89107524311284     
   6.12314473115836       1.793613633648187E-002   6.21264448252270     
   3.87511891642025        1.63451802190510        5.51515439863201     
   2.35841959251240        5.61557661183220        3.87802399539438     
   2.26287872013018        3.90708026694303        6.14820117842963     
  3.586422083071279E-002   5.56078349797724        5.53500572812591     
   5.73696548433424        6.12429177502693        3.94658182575553     
   5.72778378330426        3.81703148739724        5.54242148076015     
   3.97025365225482        6.10521790900528        6.14719782932491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.054679499299     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.287388588675626       0.197677004510340       0.355632241606850     
  0.606998620236061      -0.209277284972410       0.434684777843391     
  5.663722400348263E-002 -0.136552765222048       0.793043414285209     
 -0.147372869346466       0.328833123753734      -0.393727463978357     
  0.297796912647114      -6.438365966964453E-002  0.345568845802155     
 -0.171678349491887       0.369869939625201      -0.537530554368858     
 -0.562731498685643       0.167732718677691      -0.731401781863743     
  6.258658854049935E-002 -0.389142469851073      -0.661129783223348     
 -0.251903803852053      -4.375246667574483E-002  9.086871460066757E-002
  0.160687898825697       9.184060616781357E-002  0.216852744609228     
 -8.245073367798905E-002 -0.266357924629831      -2.358065625733639E-002
  9.374757479882893E-002 -3.123199441702756E-002 -6.066448608780128E-002
  0.106757585617853       0.223866594301636      -0.154759186240867     
 -7.061069750086738E-002  0.327436688425114      -0.169968953921694     
  3.548276948117334E-002  0.146467715711195       3.847027003361454E-002
  9.014928208359646E-002  4.500057371413728E-002  0.208279684379926     
 -0.351405828937916      -3.984296228328112E-002  -1.13785741851781     
  0.204785049855252      -0.381541673331847       0.450960511822260     
  0.976204912201101       0.208171364136229      -0.436013627049187     
 -0.372179375016200      -1.265543720258398E-002  -1.42382060265012     
  0.542166510393119      -0.565590533230862      -0.545788454452144     
 -0.783903292497153      -0.145659611999858       0.502833757489979     
  0.226253093811275      -6.838583566307387E-002 -0.759301110968399     
 -8.411011311442081E-002  0.154700401517959      -0.465701020070753     
   1.16945456156209       0.188135167838948       0.371537891807430     
  0.172657499084363       9.230060749386848E-002 -0.713292124215384     
 -0.677179713031597       0.417577137424390       0.640279553985217     
  -1.29437971203582      -3.914729474850130E-002 -0.226034746536259     
  0.237344313807058      -0.129429283461824        1.25359128478668     
 -2.574683244660995E-002  0.297985225104713       0.272647212771041     
 -0.780765852205269      -0.350779314963615      -0.415943456909054     
  0.406442436441621      -4.631764405766031E-002   1.56953872719259     
  0.106091211048391      -0.651214757560511      -0.277087617862151     
  0.759567545295789       0.134573233555464       0.435291015638127     
 -0.122830090872701       0.277392707576530       0.736047253559821     
  1.940495304752485E-002 -0.258699905395230      -0.362991195367662     
 -0.117339753345806      -7.291473009345149E-002 -2.504924599450598E-002
 -5.410682045296319E-002 -0.165441072269053       0.746400392362474     
 -5.500096034952818E-002  0.550549639667036       0.270000359061919     
 -3.197323262599350E-002 -0.152259242273345      -0.207522443380565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.66061062936718       -6.13000494762476      -4.446690302111669E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.53823967459267       -1.50014145971402        2.30941904211585     
**************************************************
     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
--------------------------------------------------
  5.029814614094472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94101000902574      -1.193199633031047E-002  0.137719687280969     
  4.931694951432758E-002   7.86942932569124       6.210275968281601E-002
 -4.010833091248871E-002 -4.368488038395792E-002   7.72003159149740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.827739428605189E-002  0.141048494653634       2.861140051467089E-002
   4.07817966588815       0.121363488512046       0.114613420576191     
  0.110976041718861        4.05395153443479       7.173502017558427E-002
   7.93730694109329        7.65277355060107        4.04931561400902     
   4.05842091260779        4.05490755798076       0.179856479398764     
   3.94969334290429        7.73254986249373        3.98147004905156     
   7.91262266797677        3.77095782011898        4.05765144160859     
   3.97225925423812        3.80206875645707        4.01730302105491     
   2.02146707200899        1.97371629126914        1.99858752954858     
   5.99442944561854        1.94202232952400        2.05150264492737     
   2.05551950888531        5.91837214890566        2.02767977143830     
   6.01034915788937        5.88986137366685        2.09524489641625     
   2.00875199637897        1.93254155445812        5.87538442264201     
   5.96588761312395        1.90201496854431        5.90916948653151     
   2.02558771108079        5.85487658233048        5.89309531694215     
   5.97085984568998        5.85457631834672        5.94118969637189     
   2.31399255020459        1.73074933010494       7.580970140057559E-002
   1.83621595009596        7.85369510119159        2.31370757059166     
  5.021066013113096E-002   2.18961803700325        1.60499377047751     
   5.62208620253942        2.21127645551561        7.76674640628859     
   6.18206009877397        7.84077019478563        1.76148979318920     
   3.98784418420467        1.77181129057928        2.34882915402259     
   1.68885343167715        6.09474022607488       0.147138434865382     
   2.23601270468980        3.95250512072210        1.74059548470173     
  4.237950267069480E-002   5.63487872557488        2.33440712829240     
   6.24340353387205        5.57524959753664       0.192690436792558     
   5.81845580792230        3.94095754081832        2.38896028781939     
   4.02940292801320        6.16444799728251        1.72077078569211     
   1.75376686000716        2.23369304955672        3.93363192122808     
   1.77750750139982      -7.478758959505344E-003   5.54961429399951     
  1.061762782875385E-002   2.16035494130088        6.10227634230208     
   6.30708907447196        1.66821128593219        4.03533701779087     
   6.20471878776533        7.79854494494828        6.26994151672764     
   3.98341790434761        1.71856312944197        5.61824951169351     
   2.37152976482242        5.67904675206129        3.91697937003814     
   2.22756856167072        3.90534600456073        6.14524810833038     
  3.211178796940262E-002   5.60431378765160        5.55576904530987     
   5.78148096617627        6.18388563080849        4.00806713663986     
   5.82915263808525        3.89794832646202        5.61233878481178     
   4.02560369237944        6.13135490213250        6.21784019178685     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.319831171088     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.960778800843106E-002  0.246814235492765      -0.506719015039357     
  0.530543786333606      -0.310342324460777      -0.338285753629685     
  0.306820744173594      -0.268622786009609      -0.126204544448033     
  0.129003437193901      -0.139503784187798       0.582736011315969     
  4.775665889635480E-002  0.359858039506094      -0.475620351642030     
 -0.380364931740629       0.462664641474047       0.167221949185164     
 -0.477680659284942       0.352363646527558      -3.920070010101447E-002
 -8.459041605277240E-002 -0.405919495189550       8.891913784110041E-002
 -4.421464719761793E-002  3.101356322600236E-002  0.135644253286979     
 -3.466022879877728E-002  0.316927912292030       8.145159811339726E-002
 -0.350534103841102      -0.436467285619972       6.759744838151119E-002
  1.982212969857634E-002 -0.136887002496386      -0.139141908224697     
 -0.113230903437750       0.141943843710822      -0.314055823464154     
  6.024446845353985E-002  0.297685499974700       5.476532296126971E-002
 -7.656506577299012E-002  0.291850247017287      -1.583711740680606E-002
  0.365092280234265       1.508296458131511E-002  0.335615008592257     
 -0.234662872688202      -0.131991664636557       0.256674238901045     
 -0.118300882298576       0.213703055701958      -0.204621578223589     
 -0.389105273867078      -0.350377254117841       0.207812929438736     
  3.569567703563907E-002 -0.282473518810257        1.05609615147773     
  0.391812885202019       0.662490615358217       0.321283638110496     
  0.408077190241315       4.151297721968231E-002 -3.463589113719515E-002
  9.638290101383801E-003  0.299067359533965      -0.926628981757640     
  0.183456991587935      -9.514803322904616E-002  0.197377790018942     
  0.125059198795176       0.320636967540257      -0.114681032486882     
 -5.145217499312141E-002 -1.856481786442352E-002 -0.150653735284978     
 -0.318132523548297      -0.715469194471884      -0.130946467318172     
 -1.429805859984327E-002 -0.239575243240155       0.234392631409177     
  0.254903593809382      -8.304085324082489E-002 -0.293733705421926     
 -0.124361799735211      -0.473816800139092       5.932809976155696E-002
  0.215056869771513      -3.481444939587650E-003  0.229091579115790     
  0.101653026003945      -0.132939231207973      -0.809699437584709     
  0.191899076842655       3.882974519981655E-003  0.185258294410127     
 -7.077424381162097E-002 -0.192930827913503      -0.299918110504228     
  0.271762896019262      -4.781727248735557E-002  0.819624896049748     
  0.139656479705425       0.126283258538506       0.100419412792501     
  0.217326968602762       0.227706641029215       4.308302680176797E-002
 -0.237631581697169       0.143440660407343      -0.105809973150661     
 -0.358473943259441       0.126342842106447      -8.987797520356790E-002
 -0.421900716734516      -0.217579879536392      -0.104865464470154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.4297171131725       -47.6101207987301       -35.8829111711096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.07920485459389       -12.9060296012012       -5.35513430498356     
**************************************************
     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
--------------------------------------------------
  5.029814614094472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98669231161609      -4.105361439747066E-002  0.154212146779939     
  4.951248381799289E-002   7.91643757642941       8.167300648930365E-002
 -4.025531970254358E-002 -4.384497649280613E-002   7.74832392072247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.221426244560576E-002  0.134754442491549       2.564730053825541E-002
   4.11318059253422       9.215034370908116E-002  0.123231709944861     
  0.121554636092218        4.07764984247592       9.562159965291886E-002
   8.00994595712458        7.67818232179802        4.09139647903991     
   4.06225679131998        4.04490711233884       0.209165755841813     
   3.96836283191215        7.77526973631539        4.02334965926223     
   7.94923903963230        3.77809612728784        4.09920506891876     
   4.01903650719447        3.80151432801284        4.03789532539425     
   2.02786787005101        1.97925546099776        2.02452762047763     
   6.02917673609103        1.95028163645682        2.08170766247273     
   2.06268308908718        5.92404376606130        2.05291103460653     
   6.04734740089176        5.88880868221050        2.12311242792166     
   2.01946679312251        1.94956183332618        5.89944437974993     
   6.00236592853171        1.90172451546210        5.94116989348491     
   2.03827648673849        5.89020418594127        5.92342043756329     
   6.02026442230116        5.86124763785279        5.99593933806354     
   2.25448529903860        1.63772041384609        7.80037093905390     
   1.85354602390386       1.876666213326959E-002   2.34108826880612     
  3.565894817590904E-002   2.22039901368192        1.56534271369475     
   5.58478929887025        2.18165904380110        7.87527669350593     
   6.20489032657233      -2.543289234941300E-002   1.66927362064496     
   4.02427028582748        1.73612020289386        2.42293089421358     
   1.67426579182488        6.11281177483268        7.78817310680923     
   2.17845541248338        3.94051478079677        1.67654527882294     
  0.141753054647963        5.72925245207991        2.41397026533322     
   6.27869698666428        5.51382538469132        7.92501643355408     
   5.75498798235040        3.91279727637981        2.47523533020512     
   3.96512498097654        6.18643622631077        1.74729737985982     
   1.81622726739993        2.26772001643173        3.99030237031554     
   1.82162113367883      -1.539696203674739E-002   5.63106932252008     
   7.93565318913510        2.07883811797083        6.31823504744911     
   6.43775161945945        1.64080284352639        4.00839968861246     
   6.25552540130717        7.76398625423573        6.25930996651615     
   4.07486892741634        1.74144053084328        5.63884944019795     
   2.40951475400087        5.70228519148708        4.05531242172359     
   2.21333865940932        3.91817286805014        6.12332627415929     
  7.126344985951803E-002   5.65173775819806        5.54062087220895     
   5.77985696980710        6.22955067105090        4.04986294672041     
   5.85447968308787        3.96368970961534        5.66691321331059     
   4.00716639062196        6.09028709848879        6.24417119866151     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.633197204501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.342342073437113       0.334385896908288      -0.875398011657150     
  0.155479925126202      -0.227194571070048      -0.632446375232089     
  0.636246844477058      -0.364564584131363      -0.744346511192598     
  0.186740162924014      -0.234835681022603       0.975670916310116     
 -8.322408760597726E-002  0.468955524048433       -1.00911837624173     
 -0.523307785712119       0.275459489703016       0.542879887460744     
 -6.962078377988738E-002  0.212386728964828       0.287139370366245     
 -0.655477113005523      -0.197738936176508       0.837484238699310     
  5.380918901562434E-003 -0.155679176925528       1.062331742612110E-002
 -9.966966986436188E-002 -0.110427225270847       2.469966603477970E-002
 -0.157515690543652       0.125008619091755       0.138905121590411     
 -0.131326383006643       0.195272912986869       3.916131681457214E-002
 -1.867117113722707E-002 -0.127014009850000      -0.125984490339737     
  0.137579638348756       4.892203355040829E-002  0.131671997264524     
  5.708605130496022E-004  9.780337650791045E-002 -8.555377546957202E-002
  0.107943229425114       0.111295226373916      -0.212646900733804     
  8.895571772785055E-002  3.712636865037282E-002  0.892231021032768     
 -0.276563193353845      -0.285760164781906      -0.454735825748133     
 -0.305240367848527      -0.323150717369894       0.524264131648828     
  0.188822781834653      -0.148347407654136       0.233038433742517     
  3.054505898162049E-003 -0.134417138112069       0.532704918201982     
  0.284545801794428       0.229433147549596      -0.369340341858963     
 -0.299949367859051       5.986865889314395E-002   1.08797594747184     
  0.345715622324295       0.218214843135377       0.438318241609782     
 -0.960086894114739       1.520283642463799E-002 -0.523178530234488     
 -0.334931936250931       0.137628768577316       0.977727202180324     
  0.559894207483951       0.131445150208295      -0.754126527177583     
  0.977367319216724      -0.482684902665401       0.174717609612558     
 -0.255476613140177       8.565610307525522E-002 -0.918989778398960     
 -0.140949939172292       0.151411118252196      -0.398597482481942     
  0.454897856833534       0.337888109675310       0.112633085519336     
 -0.261906359297612       0.281556676394300      -3.812783995193508E-002
  1.531831264849751E-002  0.687865649816049       0.515438133966173     
 -0.382590289313169      -0.251738808979535      -0.261000512070266     
  0.270400014017667      -0.104635413450452       -1.06533245029573     
  6.852797267265304E-002 -0.395671875458123       0.584432600553565     
 -0.428426503904748       0.108820579898834       3.458125432637426E-002
  0.162542173077589      -0.148376449443228      -0.804769031850088     
 -9.356643470513594E-002 -0.775977852976541      -0.221677432301377     
  0.484673344770415       0.118729995869355       0.402458854571246     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -64.4817803845193       -65.2044941903558       -52.7025188440101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.201533455161782       -14.4227187716403       -10.6487930343228     
**************************************************
     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
--------------------------------------------------
  4.997036296521855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00103076539360      -6.901770966547534E-002  0.158304911303347     
  4.951069366673774E-002   7.92497599954187       9.245806339487578E-002
 -4.028895629474739E-002 -4.388161253507930E-002   7.75479827526519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.295654213095706E-002  0.140256634549203       3.112757852473374E-003
   4.13553404682424       5.303698560490391E-002  0.110009383155620     
  0.149111560226785        4.06682782575515       9.210131058047129E-002
  5.638997840619053E-002   7.72632535344798        3.96880991240484     
   4.04770215053915        4.01911896118745       0.206881463627572     
   3.95789287628129        7.79174699038703        4.05331766463239     
   7.95428083839991        3.77671484417170        4.12147059676468     
   4.03829188394814        3.77343632975292        4.05795472218175     
   2.03042363442235        1.96988902567015        2.03002123700573     
   6.02780925304780        1.93745454812607        2.09169987605562     
   2.05583472069931        5.91870894944001        2.06918839257813     
   6.05536288249012        5.86860068372085        2.13224625031587     
   2.01856769499324        1.94750725265883        5.89352293662810     
   6.03003269502289        1.89952482767525        5.95630469181818     
   2.04564137033968        5.90340377264864        5.92691352406597     
   6.05113516664547        5.84688420064249        6.00993748389502     
   2.28034068103761        1.63057404482520       0.137514856521897     
   1.86836107479172       2.158813579510807E-002   2.29453972912335     
   7.97118675750834        2.11718214996567        1.79434605602837     
   5.61195978454730        2.15404668650218       0.269805630808783     
   6.22637784451388      -6.076163801596858E-002   1.74092250817044     
   4.08291791431950        1.72097466355846        2.37766657086933     
   1.67886396299569        6.20354378913958       0.115163596852592     
   2.15648570729953        3.93521748486275        1.71452620468195     
  8.470601199527819E-002   5.79317336461072        2.36959328450399     
   6.30177394840917        5.54408363834840       0.274258719609422     
   5.78394797152585        3.90866319428945        2.40423043736597     
   4.04792560966909        6.11906024875028        1.80249417160221     
   1.83195983637289        2.28695719404377        3.91233245750151     
   1.83371239465441      -2.376213603666190E-002   5.61557923074061     
   7.96498032548513        2.07505921484659        6.40636354495570     
   6.47476738056018        1.66240414199271        3.88755735019378     
   6.28308661295717        7.82286198868114        6.29193374744050     
   4.09046768032512        1.70563245835611        5.57010618430903     
   2.48562391783453        5.66989591920070        3.98722938696119     
   2.21195318895853        3.86120656344329        6.19496682994731     
  5.631242304430340E-002   5.69684011440276        5.49895675998657     
   5.79154541098548        6.22700795012444        3.95189618632291     
   5.83264013434103        3.86438939851278        5.66341351225160     
   4.05067589247082        6.02643794274328        6.31796246487477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.473742641698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.824824636769273E-002  0.362229567696695       0.327219903896269     
  0.203489110780883      -0.212295761677786       0.396452409100294     
  0.135490658383229      -0.456852131884221       0.357968044521106     
 -0.467219037569547       0.206878746310916      -0.271153306741293     
  0.415410946556216       0.319304749032584      -4.162422744058096E-002
  4.666986357233745E-002  0.241934585929922      -0.493608287685844     
 -0.149579102878951      -7.556630168013059E-002 -0.796467307156780     
 -0.254051081689509      -0.155481432040687      -0.249740277952381     
 -9.416247343310404E-002 -0.215189326337383      -0.189421092662988     
  9.532403746117978E-002 -0.287673433860697      -4.454436978640748E-002
  0.198370532340575       0.311715234367869      -0.137345363510945     
 -9.795812310653629E-002  0.352301785277842      -0.118456309351556     
  3.422770580091954E-002 -0.347241912365329       0.156327617007622     
 -8.251897012203563E-002 -0.273459518214496       6.112461468820251E-002
  0.248678638118959      -0.226176940944959       0.138644631146780     
 -0.196597969662692       6.014041305901927E-002 -0.112486880996724     
  0.161161163552756       0.210559824502326      -0.633786344783468     
 -0.222472040388307      -0.663670113974383       0.206094739345183     
  0.891220559789850       0.216044915155520      -0.277042673268919     
  2.009394020016393E-002  0.154756980443750       -2.12873690796156     
  7.213457403388018E-002 -0.179830483666037      -0.193698915632269     
 -0.763102866996203       7.250209539583619E-002  0.256267225550315     
  0.132120074783862      -0.365788798489985      -0.432257137118034     
  0.282556709711272       0.382544194124482      -1.392585328461317E-002
  4.601707214372724E-002 -0.310830372818660       9.791893961346666E-002
  0.172974131563846       2.536038260758149E-002  -1.24088337847382     
  0.108361355062966       7.636316317119264E-002  0.120776718710858     
 -0.296057385766014      -0.174898044028890      -0.389580994967888     
 -0.301031747597068       6.518969739149595E-002  0.670452033853946     
  1.666078420201157E-002  2.935490027809801E-002 -0.310665363287809     
  0.418652064743396       0.301246605523966      -0.433833006884050     
 -4.551399524334877E-002  5.326325548987065E-002   2.35950438945305     
 -0.163892270450249      -7.912066614236114E-002  0.154211255594406     
 -0.448698166649484      -8.637079921648964E-002  0.267489657963380     
 -0.442919724625843       8.750164770927828E-002  0.667223030801947     
 -0.103304681931548       0.353662128231482       0.130623061390528     
 -0.189304345988889       1.406185842910822E-002  0.460482166658502     
  9.505654194882174E-002 -0.213883915698837        1.63660365064334     
  0.350363147370963       0.198199198646395       0.110989796322274     
  8.108396866610970E-002  0.233368093790606      -5.969324232152187E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -74.2902765565877       -72.7755743232853       -47.5555996142736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.89932009455438       -12.9447145775707       -8.44717179211325     
**************************************************
     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
--------------------------------------------------
  4.997036296521855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97828602694852      -8.840200157873515E-002  0.160979365473659     
  4.925592796029347E-002   7.89086348248551       0.100132372742597     
 -4.019384565516243E-002 -4.377802066728552E-002   7.73649142664848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.588891866426531E-003  0.112419194528593        7.72572898623726     
   4.14374216599074       1.447638290368929E-002  0.103523893521442     
  0.176597434477313        4.02802568695514       8.437161066062331E-002
  7.841395730667207E-002   7.68937100741151        3.98249907164513     
   4.02465517404860        3.98481462762092       0.197662509868299     
   3.93402233629977        7.77242107743850        4.05522445396453     
   7.92017161954319        3.76130635856729        4.11487480823541     
   4.03088083588847        3.72350555335196        4.06201560854481     
   2.01914534770047        1.93814750050339        2.01221075819651     
   6.00655950962936        1.89525477576072        2.09136914876680     
   2.05056325871965        5.90826299434444        2.07172167505439     
   6.02869247784760        5.84582132123674        2.12812380710929     
   2.01806290777599        1.92252421812203        5.87498229157590     
   6.03085787271922        1.87775450247765        5.95824330778091     
   2.05385020259980        5.86919443810219        5.92043565999422     
   6.03248094141864        5.80858931773531        5.99333927179998     
   2.31205539338864        1.60280477065783       8.081061380329331E-002
   1.89670015386939        7.82785912698827        2.35069941899671     
  3.218068754995248E-002   2.17467314450861        1.67433379261289     
   5.54874400861769        2.06813545948000        7.83191629381195     
   6.23861953706258        7.75928608941521        1.87537192462379     
   3.99631707343842        1.73604206498263        2.35748449234036     
   1.65944852796320        6.16636270616546       0.141426028813418     
   2.16596561189086        3.94976952806828        1.77476001818315     
  3.619205797807316E-002   5.75034324722651        2.32056837042870     
   6.23497670639388        5.46154187776539        7.90087893425163     
   5.84307428362777        3.90882827111389        2.34628961130946     
   4.04413798519685        6.01567522569254        1.76427774784741     
   1.77259505028147        2.27684455490436        3.94930220973491     
   1.85369409937920      -5.072343598149099E-002   5.52265906957166     
  4.928410505382620E-002   2.19555718405082        6.23623868084639     
   6.44341248061990        1.69127913009119        4.07810819552211     
   6.20660164959848      -5.230560135649251E-002   6.22829477726946     
   4.01808167297285        1.66094930612930        5.52096984520090     
   2.47499811157951        5.62297381804646        3.98946380205710     
   2.19456268704234        3.87617600471639        6.25417877419170     
  3.314434911381303E-002   5.73389739009803        5.51043190948451     
   5.78122770638810        6.15003304565055        4.11409815474712     
   5.82892375332062        3.77512223898258        5.68741739294407     
   4.07264092339008        5.96890897276638        6.37289563776243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.004477105773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.264879324042851      -8.856531129854534E-002  0.141064685086060     
  3.289450609326851E-002 -0.268227442928046       2.397237022499330E-002
 -0.138721494114201       0.227856262029769       0.385342564995157     
 -0.600517509051869       0.219794539052330      -0.143661302976618     
  0.488518022841446       0.389353007762188      -0.133287097843924     
  0.192490151629367      -0.216071743349637      -0.263509362421923     
 -7.915014525469581E-002  5.669779682733479E-002 -0.528047353345801     
 -0.167970848028118       0.119191554654854      -0.221364856635797     
 -7.813615288217277E-002  5.597850952783372E-002  3.249237881180305E-002
  0.222536376191697       6.714894487978869E-002 -1.536142526539510E-002
  2.032742544251197E-002 -0.343475389246490      -0.250406575985207     
  5.367066786510639E-002 -0.225629103048168      -2.307283330041764E-002
  5.236362222272328E-002 -3.726657804672329E-002  0.160837820712701     
 -0.266571576252160      -0.169626784628447       2.211573537717767E-002
  0.111862210867190      -0.202755283518824       0.317329889906396     
 -0.187824817399847      -1.582193816840424E-002  0.429516929781721     
 -9.841507841711152E-002  0.237055754917560       0.188463754334894     
 -6.230122224160300E-002  0.437502203945148       0.325443618425841     
 -0.231565239815978      -0.260272522015694      -0.222195868875066     
  0.297010166004758      -0.138856995961616       0.761447736090025     
  1.635228127462223E-002   1.06954940629234      -1.076182555261147E-002
  0.448883646683414       9.775566052190361E-002  0.128557353683584     
  0.192095143097957      -0.108125951172411      -0.771678804440914     
  0.165028498152816      -0.305878478559990      -0.215468825254677     
  0.243340042014706      -9.042883176703265E-002  0.417187787374202     
  0.268398849572103       0.216201758447417       0.435962077083700     
 -0.245924577799775      -0.912795617021511       0.372668858905811     
 -0.147985092120919       0.165695339214140      -4.031167818300485E-002
  3.417695282799206E-002 -0.187067316798376      -0.175517899320796     
 -0.109241030868683       1.131762861506083E-002 -2.895899461494732E-002
 -1.708405189079343E-002 -0.261230884780560      -0.305927642254535     
 -6.490417598716966E-002 -0.191214433706821      -0.660495993603154     
  6.157117546873609E-002 -0.647279013380053       0.156403536618515     
 -0.206995328822249       0.182245697311178       0.262050330608928     
 -0.325926867425974       0.135970983008112       0.735813804788493     
  9.273440967922060E-002  0.137517936521221      -0.168371504852351     
  0.277644337928939      -0.255691452005685       0.231998560315805     
 -8.233689066200074E-002 -8.307172962508691E-002 -0.666689534363405     
  5.775379055544100E-002  0.889107867913011      -0.232628155694264     
 -0.482482011976612       0.296436335578849      -0.444893869298501     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.0629700040290       -53.8508935011587       -46.6767829012331     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.47763841085199       -13.6612808918157       -5.26771794186322     
**************************************************
     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
--------------------------------------------------
  4.997036296521855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93035793484527      -0.102267919287850       0.159266854413653     
  4.883505613497956E-002   7.83246923833160       0.110315794778677     
 -4.002399103020931E-002 -4.359301972595934E-002   7.70379789289241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.305288295325902E-003  0.129788685650123        7.68400243214665     
   4.13240326696898      -2.829760459968064E-002  9.510476914079835E-002
  0.199048449292705        3.98405625822283       8.346392532275704E-002
  8.310205967348276E-002   7.63189831726473        3.98506366543137     
   4.00413003572076        3.95245426016162       0.181063555722575     
   3.90062747269916        7.72455739101204        4.04880153107077     
   7.86042478414216        3.73445042673394        4.09274005586657     
   4.00027613432481        3.66399108916941        4.05383940722490     
   1.99437149200081        1.90971468687900        1.99041367021253     
   5.98374385053672        1.85053514463549        2.09213743939177     
   2.03995720200358        5.85862110377512        2.06238346231000     
   5.98974479161281        5.79008332868110        2.11238344296614     
   2.01886862516684        1.89486710531717        5.85080726851866     
   5.99086800623728        1.84334830547984        5.94549413954288     
   2.05321761375323        5.81297507639944        5.91933154714304     
   5.97798373678809        5.75854466516941        5.98715132762768     
   2.31266543727948        1.56179827929989        7.74511188086638     
   1.88640682830523        7.78669975265637        2.35986076142457     
  4.983359247317811E-002   2.09829863834992        1.66720677250014     
   5.57091173402716        2.02572991487824        7.76386967302384     
   6.09011045462314      -6.323858788347247E-002   1.80979979957566     
   3.97420760801670        1.76773825771564        2.35952061876505     
   1.64206001568706        6.07375125467879        7.79682258811739     
   2.17711750219531        3.85857144201874        1.81644672788271     
  3.134104310406679E-002   5.67363838233734        2.35177973845954     
   6.27084232043752        5.43292905137547        7.81565200637554     
   5.85765451796577        3.78001460050291        2.34210452529965     
   3.99895954397703        5.95226405817199        1.71690558524131     
   1.69946816253379        2.22191571132906        3.98114083692073     
   1.89357704642766        7.75228117656693        5.55155861987995     
  0.110248358462424        2.19242466852349        6.17022571320046     
   6.37642140979659        1.65702121040157        4.11585566974747     
   6.16493198666076      -9.193284396870612E-002   6.25194870713809     
   3.92392279856263        1.66434631412108        5.50624979131404     
   2.39883602317828        5.55281816086137        4.04239234424319     
   2.19696610835412        3.92294182804783        6.22596934103883     
  7.474270924294636E-002   5.71798963094058        5.54527803391723     
   5.68963280134630        6.04060402987984        4.17358550276831     
   5.81412307915368        3.80697071445713        5.68417080091472     
   3.98673908100013        5.95802271715177        6.32464809979983     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.910627108744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.368899313600939      -0.326065031003667       3.296892467586916E-002
 -0.165788794776212       0.131814164400335      -9.184252015579218E-002
 -0.137234509727214       0.353854225919309       0.167261324734411     
 -0.476259117538578       0.275458561280928       0.124806126523543     
  0.415306297746325      -1.556049705864758E-002 -0.200830588778608     
  5.334057763937941E-002 -0.437411262678529      -0.232352758458290     
  0.150674288570843       1.738203282424598E-002  7.319340156112956E-003
 -0.312142155100982       0.463278425791229      -0.235621910870894     
  0.401272767674298       1.332520675377614E-002  0.370630969136687     
  2.781429278511287E-002  0.313155595149318       1.008364972501720E-002
 -0.160424485659843      -0.538439619847942       2.831716272788718E-002
  0.117728759902322      -0.390343305302068       0.174274249919359     
 -0.199284667303587       0.151443304941342       5.688832526297842E-002
 -9.244637072217153E-002  0.305699110369225      -7.069297938159362E-002
 -0.310744805723664       0.424346761017099      -6.198383378008817E-002
  0.143496035030246       1.695427623083676E-002  0.366299116749324     
 -0.346169639686797       0.237566559525879       0.717020646950988     
  4.118237678046649E-003 -7.191244289458902E-002  2.531300571970733E-002
 -0.430594795773825      -0.147518002029205      -0.335597300705296     
  2.909021966003882E-002  0.157518408485494        1.23644659583465     
  0.198989676912872      -0.378847579258772      -9.115934930045846E-002
  0.380827771420396      -0.108404231858535       0.151520081764439     
 -3.084908569495778E-002  1.947660591776761E-002  0.578981533165355     
  3.763474038500027E-002  0.478779010023376      -0.414462206630586     
  0.131379581626605       0.277392117012720      -2.348147277190234E-002
 -0.258845003960201       0.283867106573481        1.82668331593493     
 -0.239794909755337       0.396929732318987       0.160630830522073     
  0.299934201694604      -3.745685906229363E-002  0.311479714026707     
  0.303873660149904      -0.136777321294648      -0.947811562972609     
 -0.128061846764924       0.491225305302317       0.236587004125490     
 -0.770760946818714      -0.434448829311440       5.192383062256007E-002
 -6.670610101071552E-002 -0.323948705893113       -1.11612206115096     
 -2.438648740067370E-002 -0.285221411015621      -0.153296075820179     
  0.766053224920662       0.113601752407800       0.252219072762058     
  0.113055015265181       0.144775172217770      -0.683066489224268     
  0.205096851681049       -1.18366497204150       0.205884997857771     
 -0.452253136416415      -0.411044249896804      -0.154850743593380     
  7.077357188654752E-002  0.185058423135222       -1.98785954307166     
 -0.129867309143697      -0.200973808154354      -0.165849870270159     
  0.510153765385118       0.176166532392738      -0.123699442300357     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.3540152050240       -18.6404920383485       -14.2547698046989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.4069108441028       -14.8665596629050       -4.09444498277942     
**************************************************
     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
--------------------------------------------------
  4.997036296521855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87555130990875      -0.110506293504309       0.149706929369476     
  4.841189897386859E-002   7.77058275118460       0.116672920564361     
 -3.983253508717046E-002 -4.338449122875846E-002   7.66694654817055     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.941128909999402E-002  0.142155310620854        7.63877131545333     
   4.15934515063623        7.70990015963023       0.196521931889614     
  0.212751904990315        3.94645722978743       8.563096209162180E-002
  6.752619052922595E-002   7.57501678006759        3.97813259269617     
   3.99658761804527        3.92380468911765       0.152114372876032     
   3.87055419748317        7.66915072622075        4.02886814859943     
   7.79694600814960        3.70754862559163        4.06354463029981     
   3.95458482082532        3.61318360753450        4.02877519191150     
   1.98146288317498        1.89097833777724        1.98352488477646     
   5.95167291343591        1.82426850649637        2.08816456925866     
   2.02075165662111        5.77295505681561        2.05085326756629     
   5.94586729472840        5.70810904332985        2.09857275887107     
   2.00409641111131        1.87983334001943        5.81982736319742     
   5.93426498739304        1.82441066179929        5.91679627044196     
   2.03657747034270        5.77436122839429        5.90615619926250     
   5.92662035968275        5.71666544255793        5.98829955864348     
   2.33844867701930        1.63225262184628       9.402375581984709E-002
   1.84873258469692      -2.741736716962317E-002   2.24091316241190     
  1.267825690857786E-002   1.98981793586188        1.60531389796535     
   5.63993249343839        2.07512507762159       0.217541770901951     
   6.03802617615230        7.66994805449704        1.96278592991711     
   4.00428309751053        1.77311764431359        2.38439250290626     
   1.69683540704902        6.09314489433175       0.176938790756648     
   2.14986088900957        3.81831031008119        1.78829179008499     
  4.734700765967320E-002   5.65040071235473        2.37532824429992     
   6.33382732534505        5.48614142598560       0.300853767487504     
   5.83258747738248        3.75234752369677        2.33212872605194     
   4.00572321722698        5.89528463779477        1.73002567907631     
   1.66827920634361        2.16694594822953        3.87794214978171     
   1.80497997832121      -3.928602449634391E-002   5.45449820340205     
  2.728834311312268E-002   2.12709404986835        6.10644107176354     
   6.29784206424682        1.55300725522537        3.95000501268999     
   6.15142488625686        7.62739130004763        6.31149377809448     
   3.99371032079877        1.70766608624543        5.55393354731716     
   2.34829912365952        5.48737446207424        3.93308327366767     
   2.23759347688915        3.79259868393565        6.16498768250682     
  4.841970421954756E-002   5.62684459561120        5.56096587654484     
   5.57506671020608        5.96586063898039        3.93312162223850     
   5.76569764241358        3.79358151318880        5.65247602161204     
   3.96427511597544        5.96286829557563        6.23367682584009     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.098955782574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.765233117831752E-002 -0.439209629976242       0.623442568329117     
 -0.120352328220274       0.620670375459816       0.752274005204142     
 -0.439907300150831       3.061918576694836E-002  0.438697584245487     
 -0.660237186628153       0.262368557217304      -0.535126060512898     
  0.693068397042697      -0.351096926517621       0.476132106918237     
  0.412858961429543      -0.391199610216490      -0.669464234330847     
 -1.463817220136008E-002 -8.178602891524620E-002 -0.357277346608089     
 -0.111576607946418       0.772982271678123      -0.736159846098602     
  0.318489143999045      -7.882284468994860E-002  0.240617350693715     
 -0.129574886282695       6.144160868874134E-003 -4.702926081321433E-002
  0.119507134791848       0.134743662050608       0.240242817641867     
  0.159380747329726       0.112713818291209       0.780135637998083     
 -0.129857496637606       2.692848929140929E-003  5.949281533808020E-002
  0.249592449987214       3.956473982825703E-002  3.987487160686896E-002
 -0.362049867366379       1.913534576495152E-002 -0.353553953810713     
  0.300293154820865      -0.195704728331858      -0.416296778190250     
 -0.131390835757174       1.110533227921875E-002 -0.316016793350048     
  2.453861062631579E-002 -0.465967307911460       0.102041210342542     
  0.549053531354510       0.311068258224574      -0.181180669512168     
 -0.156469091267482       9.727312780261864E-002  -1.62202786124572     
  0.416107432453470      -3.481441247385809E-002 -0.667548147928301     
 -0.716939789277734      -6.770357660348968E-002  0.122445705269162     
  0.185879129995179      -0.330636723284349       -1.07392620421296     
 -1.974914792539617E-002  0.412089877771825      -0.504123807641355     
  0.312606346882028       6.155153380828680E-002  5.976528645118894E-002
 -0.226356678218335      -5.038669870831384E-002  -1.63221567840402     
 -6.138104560772671E-002  0.129112167470829       0.309596850582714     
 -0.583639131299559      -0.223258236728825      -0.311901155641222     
  0.312590500787869      -4.833169730314980E-002  0.447761883641584     
  9.674427570411881E-002 -5.367235539450899E-002  0.370816963142132     
  0.122469798262192      -3.404870841937615E-002 -9.323793249633050E-002
 -0.116388797348528       0.261518901061078        1.55079442214269     
 -0.128540454591058       6.199106081013390E-002 -0.246249245756307     
 -0.387518784577490      -0.434100609452238       0.107495250409430     
 -9.067512436677934E-002  0.175586575948586        1.14296760618513     
 -0.225132815731770       0.280133404988722       9.752100821472882E-003
 -7.469270918352523E-002 -0.200200614961785       5.460863552051001E-002
  0.295427426355104      -7.556661082002246E-002   1.71199199508921     
  5.710096269627256E-002 -4.335856793624885E-003  0.231084236438878     
  0.217594306550888      -0.246642085601808      -0.104671761237911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.61454770190822        10.2845800536400        11.6742639219267     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8842145557925       -16.3436226913057       -2.31593569069762     
**************************************************
     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
--------------------------------------------------
  4.997036296521855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82194187465494      -0.112634341902485       0.137165540404471     
  4.806689593522559E-002   7.71580390508236       0.116571911961836     
 -3.969712806647808E-002 -4.323700966154492E-002   7.64088347215403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.567594291064800E-002  0.141770285384284        7.61304669109447     
   4.13378099110026        7.64372887494452       0.193401257511844     
  0.208938287267502        3.91514801283963       8.924555525453839E-002
  3.039690332276600E-002   7.53067927484784        3.95955993200563     
   4.00369924439555        3.89261176651509       0.130773867657147     
   3.86056027376647        7.61186820977592        3.99658947488721     
   7.73468047055986        3.68346362009284        4.02736242457860     
   3.90429184670061        3.59012271480634        3.98968953359900     
   1.98701418415416        1.87061111095033        1.98482389506810     
   5.90742154402048        1.80231213798425        2.07838027235704     
   2.01275682922531        5.71078982992086        2.04762961313955     
   5.90810811454611        5.64451822569065        2.12237081306005     
   1.97930233820299        1.86165316509901        5.79881567483491     
   5.88896641720925        1.82369808706722        5.89805644122455     
   2.00135148719223        5.74046623257288        5.86585411927762     
   5.89435773264861        5.67575548995541        5.96179879266391     
   2.26349235347264        1.58787734353301        7.68869692634346     
   1.93127877921648        7.63064375682348        2.34361803437202     
  6.823964242682264E-002   1.95819855057021        1.56207948729814     
   5.61757048899410        2.11526649049864       0.154787760908605     
   6.01205903716550        7.55338101145222        1.89503496025008     
   3.90320311398231        1.74764943894058        2.40629419362056     
   1.67364432305494        5.97819209838090        7.75035128121317     
   2.09445131244283        3.82301449572716        1.68816114943347     
  8.822908888579008E-002   5.63410131094721        2.38547728129582     
   6.29483467728892        5.46789983920090       0.223662765119420     
   5.80807104897982        3.76071157362374        2.37642630381099     
   3.92147078803560        5.80167843319012        1.71141206762266     
   1.68981687410789        2.13018417938317        3.89256402437233     
   1.78739901999501      -4.193816589646636E-002   5.56589507908417     
   7.78436026108734        1.95275311162342        6.18351198762042     
   6.22630065817571        1.50257498411683        3.99275930990925     
   6.06002866262019        7.58735910665435        6.18257902201556     
   4.00424440100975        1.67941719017748        5.61678316589735     
   2.31809607543434        5.45924207847085        3.97721097484180     
   2.22897018062353        3.76012783065192        6.08882414413541     
  3.338488870319104E-002   5.51117690037569        5.57528004848705     
   5.53799186978864        5.90606120964293        4.00133220670956     
   5.71510514747249        3.74681112537118        5.66941179015990     
   3.97168208012365        5.91980970417327        6.16118394316746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.179734868289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.510679621485737E-003 -0.868681508531876      -4.215864932281647E-002
 -0.424983702529124       0.498522369638979      -3.811801374554195E-002
 -0.393140263783455       0.157249069013213      -0.322858736055824     
 -0.100993695848030       5.688075521931967E-002  0.108290383751771     
  0.220680980828755      -8.907622709964777E-002 -0.257009841620424     
  0.252807761981615      -0.586275719518369       0.388526562726198     
  0.201804382157167      -0.240566464154759       0.264659564348128     
 -7.779284792601186E-002  0.845659379725562       0.315411414544507     
 -5.797348770403200E-002 -0.100614135797447      -0.249530590708528     
 -1.231128524023512E-002 -2.204461602925728E-002 -0.219069509780824     
  5.449535437905092E-002  0.418369574730568      -6.901739850437066E-002
  9.268729908408060E-002  0.427065690746639      -5.095821132275130E-002
  9.268863416618017E-002  2.487385050375479E-002  0.156646965090163     
  3.422301420785335E-002 -0.326585761268422      -5.253726775934228E-002
  0.200949888987573      -0.455983763635776       8.985637194816039E-003
  0.242900568153014      -0.235785277401458      -0.553303111667837     
  3.354517557337748E-002 -4.549696916635122E-002  0.707004163759867     
 -0.184623869865947       0.343515575267638       0.130195955785842     
 -0.526478548742602       0.237767517008646       0.510227263447942     
 -7.707319378455051E-003 -0.373667519126200       0.252213142165528     
  0.227839101133270       0.994319673848814      -2.250752314418374E-002
  0.706177065544121       0.155409881294048      -0.423166674358990     
 -5.671050509277042E-002 -0.173538799472272       3.238756645110984E-002
  8.482355048705104E-002 -0.453806257896346       0.259196783899005     
 -0.511819685412606       1.925312159485860E-002 -7.200169278806542E-002
 -0.365305070273684      -0.170201471728513       0.225726354550915     
 -5.813480540193111E-002 -0.901844297014852      -0.143074482229497     
  0.618722879580512      -0.176842398193118       6.072812727497207E-002
 -2.556365710952597E-002  7.582266699594753E-003 -0.213690829314968     
 -0.138053408626942       6.246719476901512E-002 -0.571585981689753     
   1.08450961013029       0.364380013283298       0.140649794610437     
 -0.185881339787277       0.555057150023581      -0.282979864021698     
  0.352816775636521      -0.238336638503482       0.472714645726869     
  -1.17025745233658      -0.386783444470461      -0.513212742735168     
 -4.313819513525209E-002  6.293623645091985E-002  3.129435567156393E-002
 -0.260044764180640       0.216877577139072       0.147117276640479     
  0.123736907909712       0.232838695291566      -0.283507840041571     
  0.510731999783504      -6.829995315784634E-002  0.129964871351003     
 -4.347986535906139E-002  0.385522352532527      -0.295196130626648     
 -0.483304974624774      -0.150387111501723       0.331821720572484     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.4335686508455        43.5341901242742        33.5327572167090     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.13954245730188       -15.9821516862230       -2.15887533004907     
**************************************************
     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
--------------------------------------------------
  4.867575928045064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78055208409657      -0.102228245497751       0.108092266372613     
  4.788416761252193E-002   7.67331114215928       0.100039847487492     
 -3.974255677496549E-002 -4.328648934964616E-002   7.64962756737342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.110750181058326       0.100024025913536        7.63068390934324     
   4.04234078552807      -4.903762993896657E-002  5.748461866796906E-002
  0.171337697330405        3.89418219412810       5.756454288823400E-002
   7.73285554405138        7.42091716830374        4.05218345786723     
   4.00505939414464        3.81782309316313        7.72410189627306     
   3.88066566215676        7.52167662486720        3.98410759526586     
   7.69368329943928        3.65053334273726        4.00129126006387     
   3.84187735636037        3.61952250002087        3.94083279782190     
   1.99403063891143        1.84032878438372        1.97358430654824     
   5.88353792215803        1.78448716781121        2.03646960261797     
   2.00892966950888        5.69366121204969        2.02305459299237     
   5.89556953762944        5.63346216226940        2.12177890336929     
   1.95922470597986        1.84534073586624        5.81849950401057     
   5.84433607970485        1.80077702563670        5.87397560254066     
   1.97800553163214        5.66843351138056        5.83126023040937     
   5.89259139459461        5.60854131265796        5.92002290736780     
   2.24821032876158        1.57337008889983       0.120935339896300     
   1.95759487701518        7.58466357634434        2.33906966560662     
  2.487298001379658E-002   1.99391675363263        1.72762835677800     
   5.59935266782354        2.04659498163383       0.139061070320097     
   6.03604620574335        7.53345417308985        1.82369067118551     
   3.98042075469990        1.70446443505352        2.26029760169674     
   1.65772856693160        5.92160137934338       0.191017962340193     
   2.06848793258690        3.78325281410709        1.72864670056132     
   7.80081137902320        5.53443664169698        2.40839765696752     
   6.10539773733527        5.36090220282156       0.232210261306091     
   5.80517793938830        3.72625626143967        2.41097724896301     
   4.03480957964409        5.68936577601674        1.79469350616798     
   1.73539563111876        2.12208764154750        3.85416155723374     
   1.68767859053253        7.58419116931207        5.59368554500579     
  3.667082128876031E-002   2.11001411385932        6.09232285752740     
   6.14075060778491        1.59055544024956        3.95276267235198     
   6.08556890339600      -0.113152792669713        6.13499711139754     
   3.87363556090696        1.53320564356981        5.51281108124196     
   2.35078830583623        5.48861133922601        3.83489181866753     
   2.16472581359627        3.73573287859791        6.09169540264378     
  2.551414558960488E-002   5.48875130313029        5.48206776453013     
   5.70962492168019        5.92033552437872        3.96253108398687     
   5.60639928253498        3.67160425565732        5.61722119561563     
   3.91491585058619        5.84535798127561        6.21745220913994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.828443190396     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.578199266787555      -0.276134585750470       0.639470636743808     
  0.275505153552315       2.452719631160679E-002  0.852221349162981     
 -0.241871477492978      -0.125304880199036       0.916726059090556     
  0.401559552878076       0.201580956247602      -0.518110182765846     
 -0.240173982400447      -1.748788128944062E-002  0.751711018687958     
 -0.121224065238885       4.955493184687359E-003 -0.630675861739965     
  0.171097001822114      -0.346983082429927      -0.772240204235131     
  0.225466388741827      -0.116384794449418      -0.582805366615699     
 -1.367930298433145E-002  0.169259410243464       0.456331732491419     
  7.887475023575233E-002  0.236971166719184       7.776557438202920E-002
  3.504413648308015E-002 -6.069099999617870E-002 -8.688017792238503E-002
  0.429103160149021      -0.116752997101297      -0.622895373631731     
 -5.525877540430928E-002 -0.385374810154029      -0.441399884917863     
  0.108876345582511      -0.533341256194055      -8.652940829130931E-002
 -0.122972521614516       0.119491800543106      -2.471379489158344E-002
 -0.327891526089438       0.210344557658902       9.172506310633484E-002
  0.103405856873958       5.479713555526414E-002  -1.05927393169659     
 -0.216740665243951       0.323077088322438      -8.724337966491831E-002
  0.421014534046701      -8.405041550614663E-002 -0.429437127351961     
 -7.667153291647728E-002  6.419321587510526E-002 -0.730312270906051     
  6.017555404800274E-002  0.718594034559984      -9.447491937836942E-002
 -0.742816126071976       9.070927473297134E-002  0.247238845927574     
  0.281541718532331       0.142842051545749       -1.99543579498671     
  0.351037890245414      -0.197248604880327      -0.124270591520765     
  0.916844058219359      -9.026920688155908E-002  0.153891397014806     
  0.410736525341496      -0.241738657897969       -1.21285048214790     
 -0.299119046609961      -0.569194681749702      -0.151561088793522     
  -1.40294126530242       0.231692838041688      -0.332371085203144     
  1.937185664936008E-002  6.035110711534222E-002  0.725281127794504     
  0.491506212638377       0.208331832698403       0.235556421816182     
 -0.202606060085184       8.014140722635633E-002 -0.237062790770632     
  8.771453343371097E-003 -0.345500608023304       0.709578165770183     
 -0.212802134590543      -0.567956294558480      -0.208414275879056     
  0.153398534814752       0.238013481437311       0.599127182751103     
 -0.101711326366998      -0.328314856674837        2.43061124379200     
  0.162127111676014       0.307310838327113      -4.351792022998646E-002
  0.232368748178868      -0.194535991949470       0.682378904391270     
 -0.626752171757005       0.101405758520687        1.45181556704459     
  5.845374208552103E-002  0.927921211603309       4.442813504502258E-002
  0.185081533507855       8.321444015294140E-002 -0.593774096081030     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   49.7679324388400        64.1877451970953        51.8534204348957     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.63382393934773       -8.21497516552423        6.51669669431466     
**************************************************
     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
--------------------------------------------------
  4.867575928045064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79997357296927      -9.835434103226656E-002  8.909833868666868E-002
  4.807547934798911E-002   7.70061008368070       9.633411253253879E-002
 -3.999602171504883E-002 -4.356255632483214E-002   7.69841437301238     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.179018687419330       0.103340599658879       1.202242152638233E-002
   4.03244218975733      -2.854302194940793E-002  6.708729081088190E-002
  0.142671044987279        3.90942431214858       6.263476401583370E-002
   7.72437207675882        7.48014069242343        4.04015335313329     
   4.03830971857325        3.82439300802156        7.75953630103899     
   3.90051487283372        7.50387968110998        4.01020570353959     
   7.73464899527546        3.62886188532157        3.99978016215224     
   3.83385487880853        3.66305741196685        3.91663058205355     
   1.99812797456252        1.85196402694663        2.00907333094041     
   5.90621598876981        1.80164179247294        2.02780628907944     
   2.02805677621180        5.72089913208374        2.01345106795413     
   5.94669757173191        5.65837141113186        2.06977757905315     
   1.96144667814799        1.82253908129187        5.82653277438781     
   5.85903287464089        1.75811866818491        5.87716475293523     
   1.97999958551747        5.67658365289488        5.87195002474927     
   5.89979071212648        5.62176590242458        5.95191736668535     
   2.18479886887359        1.49163585149686        7.67805009679359     
   1.88694456115119      -3.316424401774878E-002   2.24619926718148     
  5.969848311831884E-002   2.00358265672991        1.75145599949052     
   5.57046994172932        1.96883426902460        7.75826179856334     
   6.04819826906536        7.58622152478760        1.81277792080194     
   3.92502442801188        1.67099685887859        2.22697884015744     
   1.62177337817559        5.90713544318061        7.70632180618994     
   2.13899275119527        3.76403793978322        1.79180421651606     
  0.139760551445924        5.62627895321205        2.26133710200972     
   6.06768640091755        5.21341021867847        7.81594827184769     
   5.76863795423831        3.72700593439104        2.37014887555020     
   3.90711359261887        5.79680351568782        1.81309650599156     
   1.76906272238969        2.17027823944953        3.96953577266405     
   1.69644520848649        7.62982953451740        5.56891206470413     
   7.76020418762898        2.05280875449004        6.20267458215000     
   6.14248924695455        1.55154448097370        4.00369902259955     
   6.20695181611808        7.47677559335265        6.29713289307116     
   3.96557734631871        1.51610470390380        5.56969342700300     
   2.35761865861260        5.46516667575531        4.06050125973599     
   2.20637988100170        3.74108418407959        6.15906814470834     
  5.234532803475642E-002   5.49805000591321        5.58006612161622     
   5.72196648804520        5.99992096725400        4.08193627592788     
   5.55691039178267        3.75541215022527        5.61560004694609     
   3.92188097708198        5.85416240866971        6.17715581158684     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.947423487225     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.467859424854466       0.239810366654637      -0.242906777845562     
  0.243134593033604      -4.599294827427899E-002 -4.085405895394103E-002
  0.617334622969021      -0.439589674564135       0.126900328035513     
  0.887046193146720      -0.472135937248832       0.301432199071027     
 -0.685044915755132      -0.135104513225120      -5.942642035037309E-002
 -0.566058686018401       0.328088011147867      -0.112507478068888     
 -2.921376477011650E-002  0.267764991601110       0.183501827105428     
  0.214527830912031      -0.479482365420671       0.370229435103148     
  4.918142429407688E-002  0.180138554676408      -0.186145365027279     
 -0.507813843469459       3.314582231789170E-002 -9.783642638833563E-003
 -0.275755130835854      -9.872861872567913E-002  0.400486853332096     
 -0.306025598359171      -9.083155028740408E-002  0.176413662503410     
  0.105337636794628       0.206726428104432      -3.414423740819467E-002
  7.726960403934610E-002  0.224557232901881       0.294014968516303     
 -4.497822127866496E-002  0.147634828353384       4.829413492938327E-002
 -0.115435515745174      -1.689686421437491E-002 -0.289290498053858     
  4.192300087983995E-002  7.288225963033303E-002   1.22096378828014     
 -0.308005119377169      -0.787318396288025      -0.102037482460951     
 -0.251673265526222       6.851915090543223E-002 -0.139418059031998     
 -4.108103688152805E-002  0.252770868705422       0.582551025159154     
  0.244266397626274      -0.194130058829995       8.382068432394035E-002
  0.506409994863923       0.123609203363268       0.147273148055779     
  0.381056720734800      -3.906741795715544E-002   1.37256473349192     
  0.112134013162388       0.520991780831965      -0.363729123805079     
  -1.11090242372350      -2.999549966796372E-002  0.106494869619492     
  5.828230257688374E-002  0.484758919736169        1.26164129816380     
  0.119790917827033       4.300024056313759E-002 -0.208311971272390     
   1.28569817134674      -1.808418111843655E-002 -0.196077052744807     
 -0.195045476864832      -3.539731362066346E-002 -0.932833731791092     
  0.232861863573536       0.118580728127677       0.144385278199911     
  0.537211664547722      -4.426780101238152E-002 -0.366054100618844     
  8.035540324574630E-002  9.896738110152126E-002 -0.678977313092896     
 -0.327392479442411       0.765968305158568       3.636748210925997E-003
 -0.653531576654515      -0.143103461671487       0.223010388349340     
 -0.248655566018799       0.131709833916142       -1.62262769768868     
  6.307949965906967E-003 -0.236855400481593       8.671915931820197E-002
 -0.360181023493678      -0.678900317951046      -0.161152999488444     
 -5.036496908976621E-002 -0.262082835408278       -1.51906109713314     
  0.349364260178878      -0.648013053751234      -0.196218302772447     
  0.392968415319899       0.587751808989659       0.327157585468343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.3881477572413        40.5080353041465        28.6415336164194     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.76401152153488       -9.52291732299393        5.30022293950346     
**************************************************
     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
--------------------------------------------------
  4.867575928045064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86595127296998      -0.119066413726635       1.244231130194677E-002
  4.896621720128681E-002   7.81509951920791       6.366109230709543E-002
 -4.078390907169313E-002 -4.442070135732677E-002   7.85006653966748     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.182105605879261       3.192227857165036E-002  8.381447136838886E-002
   4.05155158136565       4.604588346459156E-003  6.268880306273000E-002
  0.142359560893050        3.92193872768726       6.210835578532435E-002
   7.81500180111756        7.57752542347585        3.98340055724318     
   4.05058146767224        3.82475979085120        7.86249769210433     
   3.89349832269128        7.55100011456782        4.04343786477902     
   7.83268261957859        3.61923964179122        3.98325137313250     
   3.88723984033956        3.73162193115533        3.88177115918219     
   2.01331012124388        1.89375903338082        1.97042942583701     
   5.91628693442985        1.81034729302304        1.97624434002954     
   2.02249194702415        5.77765058749057        2.03042884431107     
   5.95612260397244        5.71536801637837        2.01902932646536     
   1.99424414186868        1.83798370732905        5.90846988408825     
   5.90592255166522        1.76282204554127        5.92474371931712     
   2.00981838728921        5.74524011391198        5.98564851866655     
   5.94473412931352        5.67305928780138        5.93027693631150     
   2.16298573476477        1.55600322859478       3.502632949925257E-002
   1.73680635931437        7.77342482794171        2.39175095527183     
  3.185829484068606E-002   2.17237925489274        1.68175323609966     
   5.64843067233647        2.03886300204635        7.84346097460354     
   6.30640539881284        7.70469406794138        1.70677994041873     
   3.94529469113372        1.62833796973715        2.33981972768217     
   1.81676422811857        6.04061394778943       7.695265208483558E-002
   2.31297421738213        3.83896983017523        1.62370987723376     
  5.728552044725847E-002   5.54512220879398        2.28705694585118     
   6.14589403708900        5.38814657524353        7.79627543170007     
   5.70457949004327        3.75552911889822        2.27957092692997     
   4.01837362234098        6.00905312808031        1.77918651632576     
   1.85029929218056        2.20254668299983        3.91610676322860     
   1.71804695708520        7.62257598902763        5.69589874555134     
  8.621792151188583E-002   2.11315622951457        6.06844267101126     
   6.15804936062988        1.52389347694478        3.97632135401548     
   6.28328470437104        7.61901180369014        6.19651508492077     
   3.90128059570596        1.46923095510404        5.74212692999081     
   2.25841876900728        5.53092685633258        3.98817254965683     
   2.30800492104592        3.82363270427720        6.16803353172604     
  2.934966265729264E-002   5.40126398219758        5.75566788570780     
   5.74771780619351        6.00346088232972        4.02126573195005     
   5.62215639875554        3.67314102030165        5.62820149636007     
   3.95984922156845        6.06308841630928        6.18026486920229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.881940709391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.360682184108649       0.197331178310456       -1.10907318504353     
  0.236229111561463      -0.470233069634021      -0.469907678366488     
  0.257076278774792       6.979133270468142E-002 -0.453209149528610     
  0.140660471716963      -0.510793977084028       0.827976170946708     
 -5.364819753058073E-002  0.691686131250403      -0.580322479748639     
 -0.442259353959898       0.608310407626578       0.160655620293299     
 -0.214274433493376       0.248664764724346       0.239210647425374     
  2.935828568682525E-002 -0.538978403601147       0.701770666463670     
 -0.146738841518932      -6.421316180798321E-002  0.321156247985726     
  0.299948260775971       0.113022151478344       0.246622436866893     
  0.109432696619351       0.177792231354500      -4.891739826118186E-002
  0.339316636307398       8.427805691728334E-002 -0.147958192182102     
  3.450084150592059E-002 -0.127497201614320      -0.248164014734305     
  0.159049034349121      -0.350958825614542      -0.375428304833486     
 -0.264513926630277      -0.112875798533144      -0.458042600775011     
  0.154294010560951       4.548403990974424E-002  4.894562075484940E-002
  0.452662174851419       3.814889580574880E-002  0.198348290861353     
  0.330925609027638      -0.469218285257218      -0.580268051066457     
 -1.915913044336415E-002 -4.209921648655520E-002  0.319655926893910     
 -0.132259527732230      -0.236146193911074       0.501151106471070     
 -0.732987475515579      -0.326334012315699       0.512934263514732     
  0.372987001422782      -0.246303250596574      -0.611769767928929     
 -0.240615827198990       1.276126872748365E-003  0.406499192424223     
 -0.216426918215802       1.691181555133111E-002  0.504255007323675     
 -0.134497962725696       8.573117945194681E-003 -0.263023131297657     
 -0.145273046530608      -0.193959008738975        1.66351161323683     
 -1.644343735897602E-002  7.894956913716665E-002 -0.196345868006135     
 -7.306419488410643E-003  4.253340036266488E-002  0.132978671819943     
 -0.360652504162647       4.526954000361062E-002  4.576387678422281E-002
  2.922106311165916E-002  0.896745592031693      -0.311635163619361     
 -0.488807801457259       0.389841041811920       0.361904136629596     
  0.181027626239296       0.199973124742242      -0.503639411610254     
 -6.696775333063502E-002  0.225789632211138       0.411749383225047     
  0.282243214160455      -6.123000458026841E-002 -5.359739758619679E-002
  0.265086566092225      -0.152300615980386      -0.338924905919952     
  1.894189103404372E-002 -0.538210435146420       0.417553277632955     
  4.957359847832712E-002 -9.552551887923454E-002 -0.330449261231535     
  2.649661421698422E-002 -0.182013582873104      -0.924866924678619     
 -0.117486381151830       0.513379999867791      -0.215451024838281     
  0.396294807411369       2.730004527320387E-002  0.198855171046167     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.2684617600535       -39.8637081213800       -51.6707725973736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.20701711653229       -13.3953363410233        4.35071725494183     
**************************************************
     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
--------------------------------------------------
  4.867575928045064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86128042130892      -0.135978762855015      -3.062236103961646E-002
  4.914590659563925E-002   7.83043993860076       4.758876457711349E-002
 -4.093728284719675E-002 -4.458775181505357E-002   7.87958784771775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.164684467688574       1.460335877002982E-002  9.020378716643286E-002
   4.06095616514517       1.633308427731132E-003  4.314360463914396E-002
  0.147248759051896        3.90854923170375       4.500716289324253E-002
   7.83654768683596        7.55868427729316        3.94908239037080     
   4.03472609374763        3.82170108122620        7.84898790111207     
   3.86940300663036        7.55915864591280        4.03643531255448     
   7.82256319456165        3.60192768998430        3.95516956458844     
   3.89980020440086        3.71497119341114        3.86419075261781     
   2.00053782007745        1.89193369136656        1.96479775564471     
   5.92468556025026        1.80305341458913        1.95616466673161     
   2.01035158588972        5.77413492277349        2.00962442424422     
   5.94074851559822        5.69709971018732        1.98380625390616     
   1.99110969429686        1.83731575289666        5.92852868273291     
   5.90129817342769        1.76333621912630        5.87536227322809     
   2.00491465578955        5.73397811076753        5.96565843139779     
   5.94724555190565        5.66903301442192        5.89558466027748     
   2.22073451132774        1.51485324977221        7.84807569042166     
   1.67855775711593      -3.894873645964977E-002   2.29799151525531     
  1.886688947849413E-002   2.26167846117310        1.75381020104388     
   5.70008999909595        2.05645139249142       6.136834561813013E-003
   6.29825604811478        7.69051778142812        1.71761824318872     
   3.96722626877437        1.52460036475847        2.23198345192300     
   1.73437896285347        6.00874356630565        7.89848806207198     
   2.31336057446556        3.80409048421786        1.63186609713554     
  5.220814886952919E-002   5.50090633292154        2.21291438497845     
   6.16831773072947        5.42820963657722       4.498544900088375E-002
   5.61554942281196        3.73929925772496        2.21395753368023     
   3.95124770348827        6.04425027185415        1.83352921516470     
   1.85071762967375        2.18964311397275        3.96785326668146     
   1.63523490507359        7.74080044579343        5.67222539153420     
  5.011180903673350E-002   2.16415444480152        6.16837805547726     
   6.16251540761853        1.54996308647081        3.91609034349571     
   6.32448074086738        7.59288392784690        6.15863134796193     
   3.95429679125113        1.44429020158406        5.73083961551924     
   2.29712538306669        5.51017273811388        4.04563802903251     
   2.33384875084667        3.79783628546049        6.16950018504581     
  7.617428388571205E-002   5.42867244787550        5.73136008747892     
   5.74305487792076        5.97735477197717        3.95478806469122     
   5.59614094508706        3.76868461842375        5.61343055893561     
   3.97818587151022        6.04445723930612        6.16977555412130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.995487011576     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.388040488985530       0.350843459118290      -0.960132991253545     
  0.518504693104776      -0.490644863496209      -0.114091813015681     
  9.053649978820445E-002  0.300102748797863      -0.185561553435548     
 -0.255683955060236      -0.415167265199643       0.615232875221488     
  0.182640578084801       0.436128671576679      -0.303175852979474     
 -0.173692197838794       0.441469791057659      -0.213233140277546     
 -0.120301950468634       0.262223996664282      -3.093437800658010E-002
 -0.182812878949914      -0.502682983106132       0.545963736682127     
  0.274184530073427      -0.275558165249091       0.261054340775035     
 -3.103471846426846E-002  1.358619059070174E-002  0.122941479258225     
  0.104050543012099       5.803116657795579E-002  5.933321608617569E-002
  0.138441486549365       0.180657060386965      -2.847165406898904E-002
  0.149001505062108       2.058935153671540E-002 -0.272565295608288     
  0.312886034351771      -0.238976157354029       0.294516418384337     
 -4.933461702235541E-002  0.287511123938345      -4.974325158090422E-002
  0.145393312615075       0.382955281829566       0.574646904975831     
 -0.354260255203336       0.141524843493056       0.768822551768124     
  8.547339972302682E-002 -0.526203096764010      -0.369922661534621     
  0.436237941613083      -0.353408755268998       0.136018685823111     
 -0.155612081229043      -0.120592893567827      -0.454734290197269     
 -0.250418799749399      -0.158739163517251       0.174460545208966     
 -0.221814520732660      -6.625320136584636E-002 -0.100429881323195     
  5.098382445796430E-002 -0.127437853265423       0.454339530979543     
 -0.126878334799400       0.379423948889019       0.314501525851786     
  0.256450783750921       8.355930416155093E-002  0.250360777191981     
 -0.130706255254476      -7.719554176151831E-002 -0.134296297721594     
  0.126749722581513       0.143154506425903      -2.823439181355961E-002
  0.145246104152958      -3.748812814178856E-002 -0.167010258335976     
 -0.314389447287935       6.724296443869772E-002 -0.519544403411578     
  0.514618239115465      -0.177994643252683      -3.652719954546881E-002
 -0.444935423622107       0.308144386480356      -7.379077025865685E-002
  0.254719962853508       0.170480749111331       0.230652094961268     
 -0.276189959453739       0.308347853172174       0.261880086655017     
  2.870724320582806E-002 -3.843275348078891E-003 -8.776018648927966E-002
 -9.587482722395829E-002  0.164447904119238      -0.892946659232897     
 -0.133921787372224      -0.378448008018878       0.367553955914994     
 -0.497923249139650      -0.184848727754195      -0.198295449145748     
  7.881228789512205E-002  3.005150301583443E-004 -0.423767910642944     
  0.195094706716256      -0.558128723209951       1.702148189542587E-002
  0.121899566607555       0.194478506863166       0.194177451613114     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.6329937902384       -46.3570697790385       -61.5615823838402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.62186827082867       -8.15167299870258        9.21958115687939     
**************************************************
     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
--------------------------------------------------
  4.867575928045064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83364879285737      -0.144892515072114      -7.096179312932760E-002
  4.917826227490837E-002   7.82548967522324       3.526624847075104E-002
 -4.096979449537486E-002 -4.462316259954059E-002   7.88584567359476     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.136790348195308       4.857325435552344E-003  8.091013532495267E-002
   4.07058032737750      -3.752253111885282E-003  2.096538514497483E-002
  0.147972619891749        3.89738122244666       2.498406598370355E-002
   7.82583783721327        7.52139260660608        3.91811753172643     
   4.01189333394844        3.81754726586706        7.81301127742233     
   3.83394609305864        7.55629001001922        4.02083014073495     
   7.78897692129373        3.59164070582864        3.92164800326297     
   3.90134907031828        3.68139840745947        3.84455844268958     
   2.00099431675224        1.87449494322477        1.98455432655746     
   5.90679817701943        1.79162921776169        1.93984936145793     
   2.00094488390533        5.75826390929340        1.98491697734648     
   5.91513643193746        5.67366337414227        1.94900346586463     
   1.99369876731209        1.82588352777151        5.91284636366307     
   5.89969765806943        1.75764903018545        5.82784484176096     
   1.99392407470732        5.71556233457037        5.92670101920342     
   5.94076773508791        5.67217689853505        5.88241407600881     
   2.25972088130284        1.56321462303084       1.539633167292211E-002
   1.71507548508950        7.71753379135354        2.22769717601849     
  6.776939824732017E-002   2.26806129676423        1.82616838765147     
   5.67932044242035        1.99133333702542      -1.734543376902950E-002
   6.24956923434020        7.60569598518279        1.74786615382641     
   3.94330425434964        1.41078330374071        2.10099428234537     
   1.73325181930666        6.01294341902233       5.622313980874666E-002
   2.30176579999251        3.80184874516273        1.70095721467109     
  8.079349306283001E-002   5.44774657008842        2.16771100534625     
   6.08967866746114        5.38056953011299       8.518056264262348E-002
   5.53470704222762        3.74596709710276        2.14460332583536     
   3.90902207271977        6.06841479638626        1.84825218208470     
   1.80361407972331        2.19737501124877        3.93415590653501     
   1.58986263786183      -2.587451240420288E-002   5.61098160224148     
   7.77362923968158        2.10258210582476        6.16472461299954     
   6.18656972711507        1.60530269490576        3.86090243655613     
   6.32042412814661        7.60273343875793        6.13737563923579     
   4.01810087324993        1.43722477629247        5.68126864657338     
   2.29360256768249        5.52081475694580        3.92325192261740     
   2.34194946443656        3.70947046064749        6.21285996131744     
  5.703558129319124E-002   5.41861665166709        5.66325633092349     
   5.74984974264646        5.94272588086654        3.83584447918062     
   5.55621992190277        3.76325853823391        5.60942398519331     
   4.00016908768524        6.03534866192909        6.18611504595171     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.618352665595     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.160796657679387       0.475395425093320      -7.363157020498268E-002
  0.356332539846613      -0.406017779196449       0.422015673329788     
  7.011088910140324E-002  0.330189081508098       0.764890798099610     
 -0.606533060088695      -0.390962954133881      -0.369515309648742     
  0.461439178748201       0.188138971174879       0.515874431692973     
  0.211934872569180       8.757134221661780E-002 -0.940781791248978     
 -0.190382772125035       0.238649313289962      -0.779576412521293     
 -0.275861486640078      -0.162690438193573       0.114860531481486     
  0.156647632265599      -0.269654021704064      -0.283673996777397     
 -3.343684411571311E-002 -0.135852906033944      -0.218028467023654     
  0.148872417779416      -8.047414889870352E-002 -1.125565368230523E-002
 -1.271926618104236E-002  7.190355836859405E-002  0.133163084981207     
 -6.703970477432974E-002  0.216649084649606       0.343581061571728     
  0.102371971038200       7.923235440783209E-002  0.627966888634541     
  0.131751682786229       0.116369249555476       0.201989026542770     
 -0.188586138576586       2.646101756803536E-002  7.448015855653331E-002
 -0.510900160510790       7.273271135715446E-002 -0.423184917522181     
 -0.291559668153199       0.254818639938287       0.422342160094221     
 -0.271245085616932      -0.358200042959644      -0.299016761496780     
 -0.124833025399042       4.234727440837138E-002 -0.307292614814965     
  0.386984850559504       0.740887462525537      -0.330993606464762     
  4.864835508644721E-002  0.313095237315539       0.730876458152303     
  0.155718619842410      -0.147249421412540       -1.24874730076641     
  0.301048964056291       3.889598004856840E-002 -0.148187398020676     
 -0.319180372472101       8.083122663325332E-002  0.505161708066517     
  0.245999528216027       0.144989818338014       -1.47700663214180     
  0.197127202723885      -0.486906535727777       0.152797602970914     
  0.514205635934788      -5.909860844632860E-002 -0.472780131846458     
  0.203933153855641      -0.285579254688173       0.324662724908870     
  0.574319973310582      -0.816831190536413       0.201544544996164     
  0.919840726099015      -0.361022821523519      -0.655833443634920     
  5.309772237210415E-002 -0.142122418426869       0.552973265595971     
 -0.224328101869066      -0.267844008725739      -5.861561217835183E-002
 -0.923011171113783      -7.080510943428711E-002 -0.166602556626705     
 -0.129070277164294       2.676140943372537E-002   1.25877950962148     
 -0.622068170430422       0.594640204545269      -0.453228213176876     
  8.033959503985705E-002  0.284187017837228       0.380402167059526     
 -6.516140228181283E-002  0.168081731771359        1.25639632742464     
  0.237205433962032      -0.162629001025890       4.586795044657138E-002
 -0.542086265881202       1.626807830557912E-002 -0.316951684700375     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.4297098010639       -34.7086000956814       -48.8346953725447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9727694987063       0.552969881724588        15.9829012009900     
**************************************************
     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
--------------------------------------------------
  4.857145387425549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66220262467795      -7.274637610523640E-002 -0.124604694972877     
  4.903437815004525E-002   7.75715047441825      -2.039116696402123E-002
 -4.039294217558944E-002 -4.399487106966891E-002   7.77481342590215     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.465423456425165E-002 -3.790322981870167E-002   7.77309025559053     
   4.03407359769754      -1.747024643252217E-002 -2.778394289589589E-002
  0.171361682624609        3.86268381525849       1.452256073192436E-002
   7.61998718686279        7.42714985278847        3.78684364757781     
   3.95174054696898        3.85685213545179        7.66593633221695     
   3.71704253595002        7.51444939413350        3.87363533481802     
   7.57220958427424        3.63178628556862        3.78623551392467     
   3.80191600206662        3.56083578283250        3.80047501091307     
   1.94205123233368        1.77510334724698        1.89169247500916     
   5.81653625768875        1.78318122325291        1.87766229852283     
   1.99037385730578        5.63941536786853        1.89917802846591     
   5.83301497047801        5.65110351107055        1.84472965892411     
   1.94123450057274        1.79989151229601        5.78944254665128     
   5.75617401745196        1.76595098754776        5.75615369816349     
   1.95363978739788        5.69324015079509        5.82030983167197     
   5.76308021748010        5.64988374321856        5.72095283132745     
   2.25977429923068        1.48537993110028        7.68721194661521     
   1.77088767149856        7.60903730534980        2.17864167977085     
  6.989728513498258E-002   2.09959614101739        1.63393772346854     
   5.54672419886982        2.09823148013612      -4.947332750802543E-002
   6.05925289745667        7.61466125509666        1.58738179011802     
   3.87042932117513        1.51850233597914        2.20097123302758     
   1.57928336807419        5.87342621490537        7.61430719180223     
   2.23354112214727        3.68677032463790        1.58042845044364     
  0.124282773330066        5.41989476489811        2.31809639975599     
   6.12765948761677        5.43055760941788        7.62961541052499     
   5.63213752509305        3.69308162077744        2.18547246402460     
   3.86646609312264        5.87903629285179        1.48165446089745     
   1.67363090324774        2.06259194219469        3.91486997432819     
   1.73769988334628        7.61603366922859        5.54348124141392     
 -1.535799874567714E-002   1.98459168102535        6.14535594305068     
   6.04105737495866        1.52295770626081        3.83408304381383     
   5.93588214410236        7.52489596897324        5.99133740534620     
   3.85023125617549        1.59977453202444        5.60002192178614     
   2.32427323197980        5.43040621782762        3.95020307964718     
   2.18917857522984        3.72851146905310        6.00548036238790     
  5.405582394266243E-002   5.50399794415379        5.50095787410536     
   5.46342778302156        5.90923348631878        3.80399736398984     
   5.61795215287505        3.74722000466753        5.53215424729441     
   3.80993146478751        5.87604478618631        6.10407571589894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.867799374406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.311901745480415       0.353187848055941      -0.326535994056664     
 -0.261502444352481      -0.198368130181661      -9.571748986961037E-002
  6.767199211002266E-002 -0.332808125360381      -0.548008429933167     
  0.187630223478452      -6.706688077654131E-002  0.155216362718172     
 -0.260073740796911      -6.225039181220158E-002 -0.329478627364016     
  0.109057767996194       0.341826901114814      -2.665197199537502E-002
  0.305277212844200      -0.339302164299543       0.511907227340218     
 -0.115025921601680      -0.101523353310797       0.522974592636560     
  0.654819702380580       0.137857302302042       0.203604287502353     
 -0.400591512261272      -8.169569760041789E-002 -7.553487168618781E-003
  0.249858545849901       0.365545752303449      -5.722698340580095E-002
 -0.291464319645524       7.444593737381652E-002  4.861870082850749E-002
 -0.255677063429561      -5.400095363369342E-002  0.872721344422661     
  4.231271498032436E-002  5.998935776237688E-002  0.148157793057444     
 -0.164062468337854      -0.568685163027457      -0.697913785285189     
  9.574402452699256E-002 -0.188913748155562       0.134038520598158     
 -0.719327200557124       0.187364348956910       0.986605463405256     
 -0.303252187946438      -0.510282145990778      -2.413786453570456E-002
 -0.182083527534142      -0.340430573879844       0.128931681861353     
  3.098282176224403E-002 -0.389455968175575      -0.128703418024743     
  0.261929184086907      -0.287499647284889       0.100717854596710     
  7.660141483471247E-002  7.322678918606079E-002  9.861801492492032E-002
 -4.978926906554725E-002 -9.226226694185374E-002   2.17828451271911     
 -5.573355598495109E-002  0.791197541001446       0.363363794436343     
 -0.583183939376076       0.476589602417676      -0.364489967461802     
 -0.300522664515435      -0.157912230016422        1.26279285870598     
 -0.301323104154122       0.425462133806366      -0.452270330238486     
  0.483600188970919      -0.179382349778913       0.292833612169865     
  6.652043567980524E-002 -3.666781133473581E-002  -1.38747195587823     
  0.146841007510395       0.567301666178601      -0.318174951599575     
  0.345987960899073       0.215321537013835       1.981096215984865E-002
  6.358570726640429E-002  0.102136769909976      -0.146929900616364     
  0.140940767039204       0.736239794799117      -1.821101067249681E-002
  0.365839766836545      -0.330599385018079      -0.702668009533802     
 -7.111135756221731E-002  0.105747365125106       -1.46863825845658     
 -0.327098694374666      -0.437976088866197       0.382679107115830     
 -0.634070238253644      -2.348863070756159E-002 -0.268725519946171     
  0.294693075122841      -0.118535545613615      -0.769619106059703     
 -0.183561409451068      -0.382265629974795      -0.375119408868142     
   1.15834800435222       0.269718322551901       0.105847918496372     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   59.3624094204061        26.6559680489995        20.1200492443314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.88598124605574       -5.31384875786657        20.3314056716511     
**************************************************
     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
--------------------------------------------------
  4.857145387425549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.65526741749986      -4.034578402864646E-002 -0.111656969057513     
  4.917202536415550E-002   7.76696127526299      -3.507514097743737E-002
 -4.031782632347658E-002 -4.391305696919692E-002   7.76035516403556     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.194462092701944E-002 -2.719082745129030E-002   7.74095390355584     
   4.02111834609273      -1.633502821594331E-002 -3.354794981773984E-002
  0.189362245968434        3.86184954006485       3.200704075397852E-004
   7.60430379198766        7.46397072657293        3.77344823732870     
   3.95602127694837        3.88282625898185        7.66734971568568     
   3.70782695011517        7.54568072415429        3.84435568632066     
   7.55902760446707        3.64331238800657        3.78658653328786     
   3.78941850271255        3.55547989028749        3.80916206575930     
   1.97719732230602        1.79323558907059        1.87405148975790     
   5.78939622584201        1.80973863019038        1.88741346707174     
   2.00829633290857        5.64451333379141        1.90098522915400     
   5.82765030382534        5.68236255957970        1.84986607429658     
   1.92602520333189        1.78871058533786        5.80110075589375     
   5.74230487881771        1.78272149514547        5.75579378501946     
   1.94081207444562        5.65596622255918        5.78501309762800     
   5.77104871338373        5.66117554887812        5.71300720340198     
   2.26710917267820        1.54272776477010       5.768168689284770E-003
   1.81307268605292        7.58024104396416        2.17038465686549     
  2.836698289076936E-002   1.97362152411500        1.69929218952276     
   5.56068027052237        2.15580202552780      -4.321077355908898E-002
   6.03082321229990        7.61963144114313        1.55262979700511     
   3.86280529149614        1.57148689594746        2.18902592843407     
   1.60772297276345        5.96654407166217       2.224458518892568E-002
   2.12684144028935        3.78985506350482        1.57046163850393     
  5.608279110358362E-002   5.51846458149645        2.31979188622024     
   6.15368387145027        5.49298231696396      -7.730828411415418E-002
   5.63533592851734        3.77415821831712        2.21832131990819     
   3.96003793741228        5.79487674549270        1.52762868207928     
   1.64854497183709        2.11435856473149        3.79714945892368     
   1.75720566732175        7.64878688047571        5.44439828395842     
  5.260094854472004E-002   1.94861043024257        6.26578793257086     
   6.01621018336721        1.52573259046828        3.84206206880503     
   5.89339377921838        7.64375600769897        6.00440301877090     
   3.83603000958381        1.56432571022937        5.41655029559080     
   2.35985183427786        5.43663196924868        3.84218733178941     
   2.10294867672944        3.69084959881005        6.13571993010308     
   7.65776420385968        5.52153160808325        5.27821786634136     
   5.46045930267891        5.91039775038189        3.78867154301178     
   5.61394980802123        3.67838920440665        5.42886780523116     
   3.87835920509220        5.83756922286120        6.15724693508831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.916472840501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.105628213165894       8.337864847551557E-002  0.610803994848471     
 -2.759029483565111E-002 -0.499625831123304       0.636516965967705     
 -0.303094988975458      -0.458708427162443       0.607120397844950     
  7.174039877550543E-003  7.777950898783262E-002 -0.836415965963416     
 -5.161098936327656E-002  4.299733066189419E-002  0.436270759412852     
  0.472122547046149      -8.567660067327051E-002 -0.644260297646135     
 -4.714576071025012E-002  8.032668194044870E-002 -0.513445145603871     
  0.334602856111284       0.149568515854677      -0.118375898363602     
 -0.788450138642420       0.169711011163212       0.475634375812828     
  1.805843971315643E-002 -4.889744942233069E-002  2.679099157425224E-002
 -0.266463437571822        1.01581010987794       0.318645327830327     
  3.521587192669615E-002  8.920608799351556E-002  0.315976114402932     
  0.119099802508116       5.774603475988791E-002  5.368053222083933E-002
  0.377333245835265      -5.951863123036558E-002  4.232723714378227E-002
  0.156345157632227       0.307921006628552       0.117698438929652     
 -0.167074043357722       9.292216086043034E-002  0.133195482708583     
 -0.136026779058758      -0.121081141589461      -0.422883691679804     
 -2.720781063724226E-002  0.164559870568632       0.114463584562500     
  0.313144099297029       0.206775478807137      -0.302700637594251     
 -0.365741213749167      -0.465972841468907      -0.400539884906294     
 -0.102496798695288       0.326131614940386      -5.399215923288671E-002
  0.318114592775331       0.164243329874050       3.964781133218879E-002
  0.389820462828138      -0.359645646008852       -1.43286749215131     
  0.362488913908831      -0.736530434032357       0.143865594084272     
  0.415846145217662      -8.884374793982934E-002  4.695853160218853E-002
 -1.765745049800452E-002 -0.298151948798842      -0.540083335193642     
 -0.218636153854277      -0.867124086373237      -0.357928504688059     
 -0.894246413052640       0.394370815556596      -0.306395040076066     
  0.504187392945711      -0.181549612566415       0.527644164861843     
  0.322759780901713      -0.385120623926106       0.395463152140712     
 -0.422695251269499       0.164071652837579      -0.719221010397734     
  0.296917311555925       0.164546630013420      -2.987605399548370E-002
  0.153623107221741      -0.673517620142989      -6.800633299979610E-002
 -0.310153936811892       0.346233161597664       0.566249004282054     
 -0.370825598843238      -8.559249110540680E-002  0.644745118987073     
 -0.190140023205297       0.436403442797177      -0.443735048166871     
  0.658409149085003      -0.320708282098255       0.728588069623073     
  5.151102929580614E-002  0.274813203705454       0.256842290289689     
  2.147889777257726E-002  0.820050498547098       0.338536678849898     
 -0.509938409077300       0.109508336672040      -0.382931167837382     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   68.2293331595084        35.7214775618444        24.9359507202106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.11929959093277       0.955949774079302        22.5875900459803     
**************************************************
     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
--------------------------------------------------
  4.857145387425549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80649710412253       3.226734574962400E-002  0.114568684632014     
  4.965269662136090E-002   7.89292143508296       2.575006038846205E-002
 -4.057292695634468E-002 -4.419090549539903E-002   7.80945680700705     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134538322459636        7.85236394419279       5.431219513694344E-002
   4.03314415697699        7.73071887481843        7.85685405756014     
  0.235066368729690        3.88078889047007       7.429905619405973E-002
   7.78878515760513        7.71703744355096        4.03146579667018     
   4.00816812479637        3.92281661884833       0.153646746901647     
   3.86401069495517        7.70703162775592        3.95584192525834     
   7.72367271320430        3.77044052608867        4.05253719594005     
   3.88418437568571        3.71240954640173        4.01110619891286     
   1.95526333134338        1.82293802356010        1.96588984478768     
   5.84771962242974        1.88000602559736        2.05395677855528     
   1.97257820425475        5.77665736823405        2.03883309256767     
   5.89613423004887        5.80824170333289        2.06548239969337     
   1.97350479211447        1.80702568799178        5.91410938841269     
   5.87609793274844        1.81491567196256        5.96524009460410     
   1.99654372431686        5.77416190788399        5.92285238710263     
   5.89703240128126        5.76106227470175        5.95747347440187     
   2.22357932892260        1.41933467512963        7.83817495257140     
   1.68848495306290        7.77483767989736        2.27720890602504     
   7.79402547510360        2.15295858027717        1.85345802055286     
   5.56203132605156        2.14460853514071        7.87543943623603     
   6.18814994479516        7.76637315717505        1.72896758277065     
   3.89373047816415        1.59424331078511        2.32099325547793     
   1.81522943623122        6.12725769521648       8.385429364185855E-002
   2.19242904325168        3.77878733767646        1.67917686850713     
   7.82422552202705        5.47410633938698        2.27467473523764     
   6.07842769420464        5.47753644515574       0.118920400016615     
   5.54892476481961        3.83372271573096        2.38387315440734     
   3.96656504876384        6.06241094866035        1.87209660043044     
   1.73341074759400        2.24830330915418        4.03402623299266     
   1.71731518748718        7.72010168927086        5.52179235076791     
  3.929419046694825E-002   2.03757848954324        6.25238875961591     
   6.15441767056884        1.52760808349602        4.06992867990832     
   6.09954999193600        7.73587663416378        6.37625137027839     
   3.91588132402580        1.46772822207191        5.59769719810491     
   2.19909218482346        5.45261611183563        3.93337237254132     
   2.26666924162821        3.76723932956837        6.33823541686870     
   7.80725343242712        5.53595685680012        5.81367816279927     
   5.74439856907415        6.10592399708466        3.99659429518110     
   5.68011959622335        3.75167425612775        5.56173239721740     
   3.91379438119122        6.05802777156441        6.22822987171827     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.053178694994     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.127895628482555       0.356151294500792      -0.416572234710202     
  0.497997589582683       0.180706574360107       0.617323422515696     
 -0.434819064208709       0.142582616490220      -0.185902430151881     
 -0.155262083533740      -0.624941386829928       0.309433112395230     
  0.432783112844657       0.378283257441232      -0.282624806599770     
 -0.216295100227677      -0.298793740044833      -0.155134632685613     
 -0.227274199477115       0.257095317812366      -0.143513379517696     
 -0.572208271749652      -0.427406106388679       0.209844942549481     
  8.856398443861604E-002  0.173461160495999       0.237551693466384     
  7.207206023828323E-002 -0.298839379373737      -0.139909648611780     
  0.292796082171567       0.169288231925796      -0.366986625854256     
  4.349048392840189E-002 -0.233344550906798      -0.154196949590756     
 -1.099684534609261E-002 -7.988147708668981E-002  9.996558727088822E-002
 -0.132091957630474      -0.184860733066424       0.393920864391449     
 -0.356830966374043      -8.614237241138366E-002 -8.152835355942814E-002
 -0.199455539737478       6.682545960323621E-002  0.524593040522675     
 -0.391580556922654       0.319635339165572       0.516200060430435     
  0.175363597718216      -0.241609077217095       0.187086861918155     
  0.147311796432607      -0.234923089960006       4.742161045972326E-002
 -0.131506724798803      -0.425467894022300       0.359890218843769     
 -0.302860280920872       0.575836766999272       0.434975957232593     
  0.208246222350813       8.991615989003468E-002 -5.621305531707495E-004
 -0.117564562943697      -0.384739838482192      -0.307947519581706     
  0.122999439418266       0.294793627747289       0.190625561872236     
  0.329332786637182       0.114555121329465       0.202716457716236     
  3.136453429063388E-002 -0.141131400917873       0.136057643699776     
  0.463785177935911      -0.431009821289650      -0.276943339121925     
 -0.551533099105450       6.288951546897112E-002 -0.197493769653682     
  8.849724284521919E-002 -0.443816169758028      -0.957685491654953     
  0.284101248004723       6.765001387054889E-002  0.159579295294815     
 -1.531778999477505E-002 -6.676481818628521E-003 -0.320486133905167     
  2.356987160787740E-002  0.349698328187147      -0.609599766043243     
  0.114919707053245      -5.931497230813420E-002 -0.309312483525313     
 -0.172487288015506       0.550568733413655       0.450974601734953     
  1.557543621893091E-002  0.204970094229891       0.738991521334855     
 -0.207772447055420       0.244208321968780      -0.337184677455227     
  0.552721672444759      -0.215579512026288      -0.126036003932098     
 -0.103195782768633       0.209110084546680       0.178964310633851     
 -0.112833483562094       0.548353484682468       0.170807954800542     
  0.298847926424869      -0.531763518056674      -0.791859254455905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3278527420443       -39.7219905819756       -35.0796437104850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.35147739489939       -4.49272409406196      -0.814489091865217     
**************************************************
     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
--------------------------------------------------
  4.857145387425549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79587316300446       7.763392992129448E-003  0.185685387794070     
  4.904093798706179E-002   7.85212033811371       9.443682865179763E-002
 -4.026496172698341E-002 -4.385547831836814E-002   7.75017981276149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.157288489493490        7.79296758145154       0.115655029471771     
   4.03518255682325        7.66924340465115        7.90539431441383     
  0.194912594554842        3.85744378904370       6.807548486963375E-002
   7.77037647310438        7.60729499448223        4.20182322919720     
   4.01802428507442        3.83629573020703       0.166260118006770     
   3.88990498260755        7.61483130238320        4.02153344345170     
   7.67772456122885        3.79093909081096        4.10333744719500     
   3.82161328150545        3.71731811147883        4.10548799002739     
   1.98512703355552        1.82101295255198        2.03350787229708     
   5.85320625454033        1.81303503768242        2.13460453135415     
   2.02017175514685        5.73994896576782        2.03892716232918     
   5.89759415979460        5.73384799749385        2.12597278738395     
   1.94663411500093        1.77592337533008        5.83625210959704     
   5.87753834018278        1.78735763143832        6.02379602954465     
   1.97082459617255        5.70792018593137        5.89889234980443     
   5.90271056518339        5.71546651210056        6.04206016956523     
   2.12386215193814        1.57506338118338       7.184778827374183E-002
   1.72705979543555        7.64067263434817        2.37369200237370     
  5.610722715653566E-002   2.09395114305043        1.71369207612718     
   5.58696800216027        1.92745649897256        7.88772652278049     
   6.14687114595304        7.65855857448961        1.94626695753293     
   3.92083571899900        1.47239278741261        2.27398500844479     
   1.72678685262754        5.87001034996679        7.80991698285199     
   2.33460824729220        3.81153195228511        1.78278533713275     
   7.80712040079954        5.50016039561233        2.40250981457525     
   6.04546752865977        5.40072055503147        7.91247834148811     
   5.59434112944523        3.78479357470811        2.42653431487460     
   3.99096848389455        6.04454239930634        1.82524946406959     
   1.80873172715570        2.00643377010202        3.91960993261355     
   1.77166642385688        7.69218378493293        5.74490853843191     
  9.015941623241018E-004   2.03171963373976        6.04896214084891     
   6.09067156330600        1.64390233387701        4.08213020522512     
   6.23933643964424        7.68632146542601        6.26612060563866     
   3.84832380341873        1.54244812129481        5.70144308148422     
   2.25602754737144        5.57757542817546        3.95509546852455     
   2.23682699172308        3.75083143256905        6.09202651502729     
  3.258735473899919E-002   5.43568499462944        5.66089943704624     
   5.75219418557988        6.06122056382998        4.09468766831036     
   5.55539711389848        3.74744377289701        5.78631771230198     
   3.94721184204587        5.94994355867744        6.05520379545583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.109950343445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.906399888021038E-002  0.457782933595782      -9.466563549569267E-002
 -0.101182328333932       0.537527102271965      -0.178011694207410     
  0.127228293625196      -0.331393082283687      -0.101452340872473     
  6.467245073840182E-002  7.980802167638761E-002  1.955664797098075E-002
  0.234653962954771       0.128381475910373      -0.560625882060636     
 -0.350721698272288       0.185115423595271       0.155015261258353     
 -0.152325531035696      -0.750624136732052      -0.104453694245630     
  0.157213223749818      -0.459412666514945       2.805012608359466E-002
  0.104239748924615      -0.415526452404392      -0.270977354573504     
  0.241072593350330      -0.185648605463201      -0.197789294669598     
 -0.133471540405302       5.580247101017263E-002 -6.570780616553080E-002
 -4.879378608186810E-002 -3.258102480572493E-002  0.157976679349364     
 -0.157656324178794       1.915690547180447E-002  0.556385955953254     
 -0.538870016552559       0.265592394626458      -0.808787806923362     
  0.315775641551253       0.279906819489919      -0.161411639732833     
 -0.348899370007580      -7.671658224460361E-002 -0.654962424292184     
  0.391455069225928      -0.209165874406783       0.258201162815222     
  8.339738665725809E-002  0.513858205426466      -0.587827607521209     
 -0.553172782896175       7.435731706109354E-002  0.103137620838138     
 -8.476489954110233E-002  0.158858174101644       0.785517184587331     
  0.318727684688018       0.784304586458765      -0.156677437218745     
  6.792661338881496E-002  0.357229578073802      -0.244531139565844     
 -1.412829950855555E-002  0.110344339041375       0.390861779167508     
 -0.497506716956922      -0.200300441630162       0.302236813620599     
  0.818250921791893      -0.331982103329079      -8.727879295958743E-003
  4.111287475678851E-002  7.382327345538641E-003  0.946169958109240     
  5.162379546251872E-002 -0.231041700792605      -0.316399286539699     
 -0.595002722665691      -0.145359128886853      -1.362004308250074E-002
 -0.456091978018146       0.647501797433998      -9.125940236139735E-002
 -0.271950116169992      -0.416258672565913      -0.306027247886584     
  0.200519765710808       0.405685582025111       0.168605178453474     
  0.230253020694795      -0.288648726305690      -0.282607699584817     
 -0.213912394642361      -0.369337566288952       0.530849741586408     
  0.789921957341486      -0.288743595053522      -2.747427437439995E-002
 -0.133372212958911      -0.364064966341179       0.356185040813513     
 -0.119692153529541       3.384362706570520E-002  0.429809029951547     
  5.059073376629179E-002 -0.125040455056687      -9.847742452419599E-002
  4.069896761292435E-002 -0.442746420841772      -0.355589351643503     
  0.306890748845055       0.230959200504663      -0.278543322289670     
  3.716749352338122E-002  0.336817028122365       0.778571823567406     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.53124358037257       -22.1981293098529       -25.0252279075831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.90701193048208       -17.2048528061364       -12.4382459330712     
**************************************************
     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
--------------------------------------------------
  4.857145387425549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77809621335366      -9.078511044295129E-003  0.196220871965598     
  4.882631253229918E-002   7.82534872622797       0.103305672187027     
 -4.006395190271814E-002 -4.363654399894210E-002   7.71148954171865     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.172486653448675        7.77669338484455       0.126636492612694     
   4.02939184165054        7.65737719325016        7.88273425857109     
  0.143231702514394        3.79165214317748        7.75652893428076     
   7.75212374011972        7.54637330780142        4.22448508827050     
   3.98386663983963        3.75428619825740        7.84910597184979     
   3.87437905358622        7.57695849351828        4.01721315181736     
   7.64709835508080        3.75314699287115        4.09053887295798     
   3.78105076690191        3.69203700266477        4.11077546602862     
   1.99412044309796        1.81039443636755        2.04314124734469     
   5.86702859565589        1.76585607434901        2.10142513863879     
   2.00662409026192        5.71903862334951        2.00496812767231     
   5.88326830024499        5.70354403519902        2.13807210513822     
   1.92723330102257        1.76555708242995        5.81044893320425     
   5.85257781970460        1.79778116864518        5.96994204920522     
   1.97684467175087        5.68945626958626        5.86824427442848     
   5.87877046083880        5.68052496716782        6.01144012223831     
   2.11008954903155        1.53892278740325       0.162796810464963     
   1.72000893810737        7.64141166787695        2.33250487700194     
   7.77846140584903        2.08484976452188        1.86741454282555     
   5.60923020150646        1.88491064738495       0.199076240641258     
   6.19312311431769        7.65974991734394        1.95420617955067     
   3.91325358129580        1.48350381916226        2.26815677636561     
   1.72976217886842        5.86689577416811       0.137464963596222     
   2.33558273077245        3.78404702083342        1.83604526565778     
  4.333721881378996E-002   5.49555994775803        2.20382751570232     
   6.04806360691885        5.41498920491056       0.237225302892644     
   5.62611760465008        3.72740593654554        2.41272470328456     
   3.98556747092447        5.97848658320616        1.79441605639520     
   1.76097792903522        2.01293507174038        3.89854876089517     
   1.72511012878850        7.62060162690971        5.71763065249838     
  4.867184072864138E-002   2.09078747542502        5.99724330953993     
   6.05618929827853        1.67543497578324        4.05795115565353     
   6.18014040489190        7.65125296866433        6.27316879331916     
   3.87212245004900        1.50204583796341        5.71357243509465     
   2.31518464381615        5.59612236178641        3.88410119212717     
   2.22425109716345        3.73015435129196        6.07158588712596     
  1.827940432663725E-002   5.40435460309853        5.60297243797675     
   5.78800789262319        6.01189174034286        4.06551490832097     
   5.56019236134232        3.70521916660870        5.81089611054291     
   3.91610751482685        5.97716988327914        6.15043045705806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.088617087589     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.703681216742944E-002  0.387654991970701       0.253260453695793     
  3.318567042012847E-002  0.458499813477988       0.258248029073180     
 -2.240537654877314E-002 -0.150092967074116       0.431159015207687     
  4.140036794776447E-002  0.277556818278649      -0.536496282992522     
  0.121020787696592       0.179879806369760       0.403430960491983     
 -0.138574892439059       0.386302967094032      -0.181134439383315     
 -0.157579899816061      -0.781716460695900      -0.640760995744257     
  0.535567654555481      -0.606359050722698      -0.842831537989555     
 -0.386976572860664      -0.232994055107588      -0.353810075801617     
 -0.198983850047445       0.270616744663639       0.509798419063140     
  0.131555689806233       8.515448169863121E-002  0.423322393657735     
  0.264116459806208      -0.125591389665694      -9.278001798269665E-003
  0.269971023590926      -2.747394985958809E-002  0.645772693247209     
 -1.992478055035053E-002 -0.629395889902293      -1.741480660216148E-002
  5.353628251179682E-003  0.113948877849412       0.250145869446615     
 -0.311523082231881       0.139653250022212       0.200954088063325     
  0.413319557639942      -7.111684506049364E-003  -1.19268799647038     
  7.778168413074396E-002  0.280122555439803      -0.211394999207333     
  0.409145853768347       3.737042423821129E-002  0.167381614438885     
 -4.965843788809459E-002  0.674977553044693      -0.731382597196692     
 -7.367148960498426E-002 -4.294100586872739E-002  0.142481459577972     
  5.394281843736903E-002  5.920841474412687E-002  0.147518011808828     
 -1.743091320069120E-002  0.122340549453966       -1.24758727285158     
 -0.284317024419211      -0.277949725484387      -2.842771551106687E-002
  0.362237029645902      -0.342263659454467       0.175641879059948     
  0.321801543475182      -3.144768603763037E-002 -0.357005515113461     
 -0.272524729433913       0.304436626424351      -0.118118111250013     
 -0.473448112560744       6.430415776521628E-002  0.161073685986407     
 -0.112319399627925       0.382452131364527       0.461862880845874     
 -2.746024488608860E-002  0.215933020190096      -0.156212422164169     
 -0.615760655179176      -3.044225706980840E-002  0.132882345652993     
  0.382739364187270      -0.624170588375113       6.488175149049361E-002
  2.913706323598805E-002 -0.345777400620741       0.140376634067382     
 -6.298754114193642E-002 -0.100018480120339      -0.181529397294737     
 -0.239985207564965      -0.449631015886176        1.53066817665251     
  0.119865399480458       9.542501494813585E-002  0.348244530409077     
  0.322320221835801       4.205684324503203E-002  0.144989212168186     
 -0.627080287259161      -0.342413174616607       0.215569367621312     
  7.263307044364943E-003  0.766128311680670      -0.293300004727560     
  0.251909897069480      -0.196654917823037      -0.107872872132298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.72981599297000       -1.19955718789516       -1.29958848403689     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.33403482646675       -15.7304653526034       -13.1941103852096     
**************************************************
     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
--------------------------------------------------
  4.883449808120258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88920878884906      -0.125307977375959       0.176562448118762     
  4.880684931864113E-002   7.74331327881276       6.790640577311040E-003
 -4.037858812428363E-002 -4.397923703530178E-002   7.77205056519767     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.231197841102765E-002   7.67095072199209        7.73357552400794     
   4.16237551873118        7.48438907929800        7.81311814955590     
  0.162376777244834        3.77633662620658        7.72230512977302     
  6.048998202026326E-002   7.50707319882881        3.82670170688480     
   4.01436543174526        3.75614959096201        7.84041498655408     
   3.85528941508841        7.42741555574123        3.94966670503232     
   7.75903530475031        3.57184427754721        4.05886058216461     
   3.91079034774816        3.44678035045743        3.91856745606992     
   2.03259978727995        1.70614291045610        1.92790016639053     
   6.00668738201129        1.69525411057373        2.05076117102421     
   2.04504223029805        5.61352173759099        1.92265269228590     
   5.99882721142026        5.56886798266114        2.02539796238360     
   2.02279569245282        1.67416443848708        5.85088514362717     
   5.94190239868968        1.66738606478104        5.95628269728752     
   2.04466346913051        5.54960424116432        5.81113734621680     
   5.95884482485699        5.56648312231879        5.89817450660523     
   2.35273599482294        1.38360705986553       6.181251853776137E-002
   1.88137808158515        7.52239316184693        2.27535499538713     
  6.197627695594251E-002   1.86820133394978        1.49505811942418     
   5.51328875170177        1.87497602823897        7.87304124373364     
   6.13307922234006        7.56957542012790        1.70806559262940     
   3.97116991767331        1.53372105950875        2.41750708788629     
   1.79396691833960        5.88713131823514        7.80376317802963     
   2.25811898562528        3.63700777167489        1.52105319406529     
  8.598259024449988E-002   5.39996975120519        2.20135985461974     
   6.20132045804136        5.19768296822877        7.87694720007643     
   5.85615905140101        3.59654250339365        2.45537659795737     
   4.08946634323434        5.76964463965348        1.64597298971684     
   1.63993052210332        1.99693468496777        3.77319515373717     
   1.84407847677938        7.47415518387863        5.53256169540199     
  6.566366189825562E-002   1.91349691282530        6.16551634763622     
   6.39156167296299        1.43975556371503        3.98982245221675     
   6.19357038303896        7.46409194758720        6.27587738554673     
   3.93196600272071        1.49733381939549        5.56486425214137     
   2.34733519917797        5.29800039487735        3.84571519757313     
   2.25251460100818        3.61581293877652        6.18304619510735     
  5.742049221453388E-002   5.40145221579569        5.61427900643386     
   5.84959087839838        5.94534818132250        3.96519951844520     
   5.70986971099203        3.58982420407514        5.51561570765183     
   3.98022261431077        5.73443389206388        6.04406390664627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.140113766793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.465630451149760       3.954247518612859E-002 -0.128022415666242     
 -0.435822391419271       0.422360883787977       0.201670133216203     
  0.218709544517912      -0.398726252380845       0.484358540913882     
 -0.141482113984680      -2.114891931651710E-002  0.300229105913137     
  0.242447564186092      -0.371335319416207      -0.605506873202070     
  0.369040166437292      -9.402168326171192E-002 -0.413385400690080     
  0.393292475279955      -0.316844838253055      -0.299821182941432     
 -0.124187378424836       6.940763428914175E-002  0.251858362065593     
 -0.146325531956101       0.275428644797838      -0.271592512076174     
 -0.494149121081052      -6.136111031731664E-002  3.634063229526258E-002
  0.340117463249830      -0.230621623518898       0.106026825202688     
  0.337681892532398      -0.145504300113122       0.433207022556476     
 -0.423523846539772       0.138476013560047       0.109073976503761     
 -3.120297082450679E-003 -5.114042104655554E-002 -0.317409634824441     
 -0.160287856043671       6.441561883877006E-002  0.174482936854936     
  0.199282537032877      -0.512979666277210       1.999924090215035E-002
  1.151007278383392E-002 -0.117482706504283      -0.618110266070221     
  7.105560395915024E-003 -0.314458460734928      -7.522774342820156E-002
 -0.109242839248964       0.376684869846308      -3.574276459563656E-002
  0.348549201982734       0.385417256022756      -0.481713213475348     
  0.262535753307433      -0.914836960373922       1.214882215722264E-002
  0.462684368181403      -1.276504200255192E-003 -0.123024469470790     
 -0.150734224879099      -0.298567912660177      -0.775595722105307     
 -0.377815361518428       0.490042836152492       0.732132844014912     
  4.166465090967594E-002  0.340605011447014      -0.307028886207638     
 -0.229205690489478       9.044680339127779E-002  8.391308572297945E-002
 -0.259626427863334       0.333216832654040      -0.698242253316874     
 -0.595444545904828      -0.151894653824242       0.447731276368660     
  0.272794859547267       0.175292209227319        1.07679167399135     
 -3.222000585089921E-002  0.571299615359471      -0.260450546107170     
 -0.225925418575397       0.187843849637081      -0.153447193893617     
 -0.351159710907911      -5.275182000843195E-002  0.602704936390152     
 -0.183019469964526       9.847661787311809E-002 -0.134621705717822     
  0.444037699996069      -0.326904962186140      -0.207881700888797     
 -0.228343764006779       2.967478207459217E-002  0.572638337947938     
 -0.292806697692663      -8.454035796662865E-002 -0.195125900541818     
 -9.954240318865722E-002 -0.102409381416919      -0.130282665281044     
 -0.293234202107739      -8.217289971415022E-002 -0.220051849668488     
  0.316598999390569       0.232013983570002       0.514582476120349     
  0.622987672099248       0.332183857395458       0.290839355056452     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.71206281139323        3.70483905802914       -16.0788680054085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3418178421449       -5.00372173417103       -8.88224130278136     
**************************************************
     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
--------------------------------------------------
  4.883449808120258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87417214200961      -0.136935629115902       0.180942923840015     
  4.886475958670954E-002   7.74451914067372      -2.958856753083799E-003
 -4.036565738336211E-002 -4.396515323133356E-002   7.76956166261509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.117960144082164        7.67879559954623        7.70870177485007     
   4.15159525063526        7.47541135816751        7.79036827626258     
  0.147610217859479        3.76527310318465        7.70371436497533     
  6.638003700790499E-002   7.50552623460500        3.86240639746938     
   4.01069123811031        3.76881342760298        7.80947219717459     
   3.86287638940449        7.44284548159442        3.93507172530877     
   7.75471341866305        3.55738047528914        4.05594627308069     
   3.90109697946776        3.45347852840052        3.92351159865252     
   2.03399266757840        1.69680478036170        1.91143582432001     
   6.00336713739004        1.66250232246298        2.01645586120773     
   2.04255794471905        5.57908382089685        1.91264641178035     
   5.98785927686636        5.52381666941648        2.05019888732287     
   1.99308750247613        1.66261259274046        5.88477793229149     
   5.92835233643123        1.67494846591103        5.91522130838557     
   2.03547921635286        5.54169805712842        5.80843061583023     
   5.96341514775190        5.53102751587795        5.89040406828384     
   2.30077670441049        1.32810601629183        7.74278800552550     
   1.87743894375009        7.51286831328313        2.29851932055930     
  5.125402000331162E-002   1.91051134295614        1.45076031966496     
   5.53225559834798        1.89567460492586        7.81936997604673     
   6.15497743756242        7.40678821493579        1.73377097495118     
   4.03182235928297        1.46294898660908        2.38962168317706     
   1.77208097377636        5.87056575170415        7.74976618236329     
   2.23884660656510        3.63723846499257        1.50060501876422     
  0.114804320868935        5.42441930546992        2.16323538163584     
   6.15650154118986        5.23421886032304        7.82680695564793     
   5.84849487469386        3.62809538448512        2.38428838020714     
   4.02910837580709        5.71571352504282        1.70001323832309     
   1.66575931820583        1.97658852413266        3.85260843033345     
   1.75693831580833        7.53234999565453        5.55597799760493     
  3.160155156300729E-002   1.86521896815501        6.14606273735409     
   6.28892943015949        1.35393822110530        4.01134774343930     
   6.11866982860173        7.45163635282699        6.23906180107968     
   3.99654731654323        1.47062833875962        5.57180216747239     
   2.34533013506366        5.32921382201804        3.88657320686879     
   2.21113330583954        3.61868659930436        6.11068446370242     
  7.865773920183371E-002   5.37856274821311        5.61405107747555     
   5.79809135926853        5.92656399471035        3.91848859294974     
   5.70898326584382        3.62617096612963        5.53426957065250     
   4.01820250094625        5.70924402201456        6.06157937735196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.229943928862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.129750722185889      -0.394197690052742      -0.189933750232379     
  9.093296074571226E-002  0.124838340582447       0.255606498915384     
 -3.541363022252553E-002  5.235746355705063E-002  0.249133593340690     
 -0.412991000109533      -0.260283788287913       5.588532067437409E-002
  0.365464204380377      -0.205032355507388      -0.623614976522209     
  0.388924103633087      -0.402427882987192      -0.105252377541943     
  0.368246896429676      -0.254701047009910      -0.354206635461667     
 -8.962385341184508E-002  5.133066435053243E-002  0.243970304467588     
 -6.496197002649332E-002  9.436472296728386E-002 -4.618076627805453E-003
 -0.689460610390113      -0.409835730345148       0.209590035374752     
  0.350526553803876       0.327600739594843       0.220725350111687     
  0.123822924686618       0.291913635570007      -0.293887872972902     
  0.290280128327408       0.560998958897772      -0.870753229651113     
 -3.931790251162941E-002 -0.681985705065280       0.112585301027639     
 -5.289199798964363E-002  0.428361635956709       0.145050107893294     
  0.150183198108425       0.245011914874899      -0.100471238953096     
 -3.090348126451138E-003  5.922398388801507E-002  0.921872645131037     
  9.362471203905821E-002  0.101099550574060      -0.443097051477895     
  0.223003690613442       3.557406347934080E-002  0.383934016461459     
  0.270166644800659       9.254925938126884E-002  0.239223409283915     
  0.303972246452520        1.29914812441214      -0.292176842101881     
 -0.282041269709271       0.477460957643428      -0.388637703855367     
  0.112084938395296      -0.245662189604762      -0.241715403748377     
 -0.309739320976460      -0.132996341722024       0.765562044045163     
 -5.751466976475325E-002 -4.921426073518433E-002  5.030659203759715E-002
  5.508974150682393E-002 -0.460579588280417       0.538542311908025     
 -0.259108142438520      -0.869204988016153      -0.270605562721249     
 -0.338535798203782      -1.267278182856076E-002  9.253304733035797E-003
  0.199292190209046       0.284973476951019      -0.182060176846009     
  0.390309543330485      -0.348174579164738      -0.158203827310297     
 -0.140154411307838       0.621679263270385      -0.119349773419247     
  0.150286280856941       0.635824003625734      -0.211982715905546     
  0.217872072754621       2.833408619027242E-002  5.933501968228153E-002
 -0.696263978293578      -3.200808643005548E-002 -0.127964541972196     
 -0.246053246605444      -0.246261258894376       0.100167901638684     
 -7.521103978311046E-002 -0.296409209697836       0.133652680604704     
 -0.272237490663953      -7.124009227744671E-002 -0.397954101694701     
  4.827813336144393E-002 -0.421747149563413       0.480535434773071     
  0.282764448558865      -0.314187692850023      -3.295057510213820E-002
 -0.283595348784349       0.297600419713177       0.237226480063657     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2544366203170        2.01285948433409       -17.9477210827051     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3401421984967       -5.02886272673820       -8.94643310257203     
**************************************************
     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
--------------------------------------------------
  4.883449808120258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72458529487292       1.459438206731648E-003 -7.816920700428238E-002
  4.913686281066029E-002   7.87843177436533       0.108010914853055     
 -4.038087602937354E-002 -4.398172895783169E-002   7.77249094000569     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.215314737487935        7.77541749293759        7.73822559245487     
   4.12292248578493        7.68004455600546        7.69522468018135     
  0.246275808988579        3.79523341689914        7.71985187951055     
   7.70575314473271        7.42340182834219        3.82307440455758     
   4.02857880723285        3.82794972451263        7.62741226972705     
   3.75939430316822        7.60957994179585        3.85312728762109     
   7.61458413406548        3.54619010177904        3.78061445703016     
   3.85502036265402        3.53935000119856        3.80456045204080     
   1.95844895071534        1.71371903181793        1.77280839356380     
   5.88997366097385        1.69705318005561        1.78077961865700     
   2.01012714764511        5.65058299077749        1.93045627922582     
   5.86184288069564        5.64309341124057        1.89731886322674     
   1.93445332374769        1.73173326696679        5.75167143393942     
   5.83432865479153        1.70537070940901        5.71233788953380     
   1.99272115099558        5.65052378557941        5.81778700041624     
   5.84851678984790        5.64146452266022        5.76600834168647     
   2.14795246833254        1.33855883310514        7.66278887290297     
   1.78790014077729        7.62201603151644        2.30166637026535     
  5.649706154226208E-002   1.93229051986962        1.63576949714190     
   5.51843090565291        1.88362967871599        7.65682478480365     
   6.19786079940601        7.56459790024373        1.49279613576242     
   3.92131154004327        1.45633583763523        2.00336113291534     
   1.68945786354661        5.93630806652846        7.77455043179570     
   2.21362032907957        3.71310363417480        1.50271199653212     
  2.553155597286975E-002   5.36497095201686        2.18023173945223     
   6.05135482448622        5.28388784870248        7.72732606764940     
   5.53040133192096        3.66947032563153        2.11010091681439     
   3.88693809756280        5.84216787943551        1.61627813984000     
   1.81602545849164        2.05804321116346        3.80888747629331     
   1.76628123032622        7.60777289424774        5.49394601283281     
  1.737184357716680E-002   1.97897130966520        6.01914802053155     
   6.15015315961718        1.49241034149634        3.74801521250633     
   6.08741424925285        7.65317863522133        6.09153317607664     
   3.86710183061337        1.51045635855282        5.40761490750310     
   2.28105560791014        5.39485397604160        3.85858142513674     
   2.15332840001983        3.67928744318569        6.05181069942634     
  4.033885836680155E-002   5.46843919813452        5.48601571325705     
   5.56341239089339        6.03748932259869        3.74277629452772     
   5.66895148751549        3.69710512513907        5.38846526864845     
   3.95978383646094        5.80451914692796        6.07671171290828     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.159363894389     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.628597537599430      -0.189268567531867       0.213636662652232     
  3.103904107732963E-002 -0.242400583851125       0.729206422897805     
 -0.330307127815224      -0.107459632695196       0.374145906603059     
 -3.621607211075862E-002  0.170486662300212      -0.368663617883403     
 -0.102445789565015      -0.285155769797352       0.739635798135566     
 -0.244132862401482      -7.900754229646643E-002 -0.387151816122878     
  0.359855563067922       0.279199657416437      -0.436956736272772     
 -0.465806593195247       2.734373481344050E-002 -0.412077651621926     
  0.861114534285671       0.150657952303254        1.07334931138942     
 -0.781228165439555      -0.110714711513153       0.180247275750924     
 -0.205584010170159       0.123173500296500      -8.011796601788111E-002
 -0.575788076395380       0.156880816382591      -0.733140815365932     
  0.246372237396403      -0.204472867571918      -0.523056197825389     
 -0.185811136219121       0.305301003363044      -0.155762624775716     
 -4.221862315535577E-002  5.819932958173955E-002 -0.550863406289547     
  0.284721213730314       0.225174229002535      -0.456683496668506     
  0.154777113736385       0.135277520817541      -1.631619917179029E-002
 -0.140424426341006      -1.175437711762707E-002 -0.302107428079990     
 -4.307005224596702E-002  0.323538826854358      -0.294843598277922     
  5.794672954972918E-002  0.305592676977504      -0.848232184681657     
 -0.291386739874039       0.757776605003942       0.456791371396741     
  5.390716784334855E-002 -0.228659406170528       0.334415484006300     
  4.541886609321640E-002 -0.377785110145083      -0.850517819576367     
  1.098973061708402E-002 -0.301595024134412      -1.465148583464874E-002
  0.843138561552921      -7.029406470056694E-002  0.420993910467266     
  0.116340261260566      -0.159867864633410      -0.402656950278258     
  0.436447016825445      -0.187845218614631       4.464503251213068E-002
  0.421201723741597       0.356075578589716      -0.286151100443362     
 -0.284215644769084       5.881046038459078E-002 -0.506464327336889     
  0.250678392330470       0.382181932383159       0.254843789644387     
  0.287995199045061       6.505448334961775E-002  0.143594431213110     
 -0.144074646220041      -0.189360414200253       0.248467714742464     
 -0.157652289097974      -0.724690713412553      -0.116257909603756     
  0.337974153017055      -0.181388265387293       0.424777023190805     
  8.397092749233834E-002 -6.250585721888160E-003  0.512070575403481     
  2.451387421631471E-002 -5.547516706704006E-002  0.246105543970251     
 -8.639763014766189E-002 -0.273123477315671       0.331695003318564     
  0.381029418651330      -0.310432822907328       0.862920489855199     
 -0.109659016925238       2.488900016542717E-002  0.229951169146011     
 -0.432224523655009       0.388741265200195      -8.456245687512044E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1684680585962       -10.5113851510902       -16.3966330783553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.18738803604370       -14.6744653036748        19.3310215559257     
**************************************************
     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
--------------------------------------------------
  4.883449808120258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73545045220405       1.448882079651847E-002 -7.255918774893480E-002
  4.911308210934270E-002   7.88762370256440       0.123856883341473     
 -4.031387135604147E-002 -4.390874932809252E-002   7.75959391379878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.231138821723233        7.78729277758848        7.72593514501767     
   4.14133753311529        7.66761246287279        7.72678576381293     
  0.238547320973076        3.78736223503422        7.73738222485318     
   7.69496904406140        7.48349361891495        3.83918783007000     
   4.07778128869580        3.80071852301426        7.62880816104322     
   3.77831046178737        7.61803111666991        3.83406515499542     
   7.61964444673297        3.55331415840282        3.77110750380915     
   3.84861901692175        3.54045741037184        3.79857215494132     
   1.98448292878279        1.73916486687551        1.80265564031580     
   5.89780161795416        1.71362249860418        1.78641897826745     
   1.98767272286871        5.64922351290545        1.94857454392207     
   5.82635122878684        5.66781652496749        1.89729253107756     
   1.93132122382909        1.71873694728231        5.73910330252866     
   5.84914701211520        1.73415393659284        5.69674274564070     
   1.98795941491624        5.61950754655447        5.79023587064063     
   5.88506075835421        5.65953657653013        5.76211540581030     
   2.15375562615850        1.32463765385298        7.65124069170323     
   1.71939753760913        7.60892892557824        2.32060859951478     
  8.528965941057115E-002   1.99391400226093        1.59199709794139     
   5.53062665856441        1.93779327510967        7.59187043501302     
   6.20734521828643        7.65084472480372        1.53150827167926     
   3.93782187878901        1.44799166003111        2.04922805770528     
   1.66392972974378        5.93627470179372        7.72641631985262     
   2.27696812471293        3.70250149337356        1.48567057248637     
   7.75723487682463        5.40647099934496        2.16578108155755     
   6.02017111100811        5.31239423240881        7.69527944065639     
   5.60100171996850        3.66764532197410        2.11083373448085     
   3.95156753748767        5.88555685995231        1.53680703199685     
   1.77971025148950        2.04272878443174        3.76941580843608     
   1.87003866923939        7.56070201948739        5.47640585873540     
  1.513191722421721E-002   1.97376000262378        6.02226807099181     
   6.07233719783911        1.47763662719309        3.75845138526669     
   6.06535725761347        7.63741428996335        6.08363270939347     
   3.88377140754774        1.48388908312054        5.43689983081385     
   2.34009514021152        5.34344656108733        3.82601852540102     
   2.03682917955583        3.69690680423689        6.02793383673305     
  1.638598028682837E-002   5.45232507214493        5.55505487806343     
   5.65403044321572        6.09575741407299        3.87076648058373     
   5.64552470758064        3.68020405863373        5.46989719896567     
   3.91360579252824        5.84853331548449        6.00103180043571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.160030226849     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.719175186742583      -0.235674933252283       0.186576267760248     
 -9.326075570639449E-002 -2.985958227794209E-002 -0.289718482368510     
 -0.355598759371776       0.154826295584258      -4.395004715230663E-002
  0.128477901012350      -5.676865421003494E-002  2.487708667101095E-002
 -0.587871866012236       0.182278224042606      -6.513015910875115E-003
 -0.139566923010062      -0.288483020047800       0.445835642650612     
  0.229985847403684       0.476139998248020       8.616547284992920E-003
 -5.800803764126602E-002 -0.312881498181737      -1.059746804376068E-002
  0.504497230314894      -0.352195667213954       0.409915834492619     
 -0.465028934380094      -0.108544131110825      -0.171952026963317     
  0.135992491240854       0.129406123614888      -0.763897218136817     
  0.782488452992902       0.252701965879811      -0.161449412324376     
  0.556070150316359      -0.209094783511750      -0.491152452494738     
 -0.521884564937635      -0.470149315000620      -7.896912552368436E-003
 -1.003561988970622E-002  0.543706020549644      -0.311929590017025     
 -0.726025328917440       0.275106810642914       5.047045494528393E-002
  0.200722801718395       0.215200832989489       0.239023858724760     
  0.315735111945089       0.133694371061676      -0.487453246534955     
 -0.446314037344770       6.430630593593470E-002  3.210001707555231E-002
  0.221751693055569      -0.167127733995182       0.338556462272668     
 -0.272864899891129       0.219235561214569       0.449736462539398     
 -5.186511375452327E-002  5.222323699707294E-002 -8.639616891941833E-002
  0.144409706026091      -0.398664321536634       0.169416520147244     
 -0.104317295708510       3.237855085171302E-002  0.340969959790887     
  0.546225804296440      -0.152611005104984       0.133587853241096     
  0.310069730678990      -7.586842481865640E-002  0.404614385338634     
 -0.116602097252249       0.144322145987240       0.178579489026048     
 -0.575015664171563       0.149384824767906       0.469718032766351     
 -5.755256851657917E-002  8.935544980551145E-002 -0.124480938866949     
 -0.452322608142934       0.878391071121719       5.228301336180179E-002
  0.355605510817422      -0.216210893866218      -0.140105411243261     
  0.407438046405884       8.744782947035092E-002 -8.201289499215443E-002
  0.243792909441931      -3.357258577315749E-002  0.183007864404491     
 -0.206743927928991       0.258624664812591       4.846104701272802E-002
 -0.287487752258905       0.132953431389709       0.221347257360569     
  0.607045001387910      -0.706859240903259       0.276395314535395     
  0.482718005753277      -0.216689684423866      -0.216827967272197     
 -0.174133899886417      -0.614838564097392       -1.14544424617750     
 -0.107765086286504       0.313402004030462      -0.501708033523435     
  0.351347894025719      -0.126357701715757       0.376725183351802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1277401279880       -8.25355530390495       -17.9460332373053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.301545024931341       -20.9658173219000        16.1410778696202     
**************************************************
     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
--------------------------------------------------
  4.883449808120258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83099121384501       1.384901657558443E-002  0.105343942429062     
  4.960301113793104E-002   7.86637166042071       2.922915979629882E-003
 -3.971050440238958E-002 -4.325157879528188E-002   7.64345814256961     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.174591011580146        7.68580657119737        7.54150099949923     
   4.18538815494521        7.63475531868264        7.54905562571621     
  0.221430701028537        3.71585896122335        7.52232114584098     
   7.83183383145688        7.50583136024404        3.78217281571759     
   4.03555375931867        3.73664302274409        7.61148925391715     
   3.78196079325711        7.42456524771793        3.74602813003203     
   7.73474111183170        3.62635876908083        3.82128709736484     
   3.84817401525499        3.55209364658975        3.72464808449341     
   2.02995182457864        1.72255773842035        1.81774433300084     
   5.96482492130445        1.68841192647086        1.83932449399041     
   2.04772287651932        5.62931929939848        1.79705164909322     
   5.99387890304853        5.61896288049803        1.80082350576857     
   2.03889115647091        1.69445952162180        5.63617849659755     
   5.96576826715743        1.67402866956509        5.68788301077612     
   2.04232729456629        5.61437642946839        5.67494186648876     
   5.98466926005538        5.58650637652798        5.69812679377697     
   2.24099071027113        1.41303510161188        7.55286170759036     
   1.82298642157183        7.63789201411137        2.07711851305647     
  9.989818592098529E-002   1.98003347074752        1.49557285033600     
   5.63235773093622        1.83516127387027        7.57906133891781     
   6.29843595791058        7.56583128271627        1.66468575884410     
   4.00326188007244        1.35852657046944        2.09888955878511     
   1.81954259225670        5.90599034786569        7.51962631610777     
   2.32571880473612        3.72254745203092        1.46188349410834     
  0.134983711836638        5.33526676714944        2.11607642233391     
   6.12652745865847        5.31286537710861        7.58343299148374     
   5.66441884321606        3.62828073387348        2.14161951688008     
   3.98407750877483        5.87455177058860        1.53382762681263     
   1.80257497656618        2.00191346528505        3.73946589945596     
   1.75702003689487        7.59111546483043        5.42393058990719     
 -2.626710544673034E-003   2.00743773115005        5.87330593094101     
   6.27557730930178        1.52286592995355        3.76263943247945     
   6.39186283445601        7.56174220112140        5.94078688127298     
   3.99621045349170        1.28818889998749        5.47589572916890     
   2.34559180820782        5.38365050418174        3.75406724486636     
   2.31063561185655        3.63747556899523        5.87147731260627     
  0.129188128749518        5.33733531072278        5.46619065684993     
   5.86993368126346        5.86879546277671        3.78851059872856     
   5.56833963019878        3.67723454138825        5.41176127033391     
   4.01622342500726        5.84360785491319        5.80966969310627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.265080886551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.466906405588856       0.512337030662943      -0.494493012327990     
 -0.349595483823927       0.135167466730466       5.133865557908212E-002
  0.214681621492498      -1.355077304293647E-002  2.522678978735498E-002
 -0.108883426614022      -0.341032877807919       0.584991157006364     
  0.499517564933863       4.123729150828287E-002  -1.03809487697196     
  0.557658955331297       0.271662347275522      -5.559772513349928E-002
 -0.264773064915310      -0.259325894890952       0.121282854361092     
  0.513957808385720      -0.444020091112978       0.660421820663281     
  0.244590027039458      -0.239623745548897      -0.187700585647460     
 -0.287361141670353       2.257796013043997E-002  0.573029814678250     
  0.320033016845282       0.601169830567503      -8.842893327486159E-002
 -9.456002078355960E-002 -0.231097728825488        1.27416736331448     
 -0.247450525248223      -0.421543868693812       0.311597731300564     
 -0.836676052478017       9.509388369562666E-002 -0.282359481467603     
  0.271587458482860      -1.424598358537095E-002 -0.404459029490656     
 -0.115648504936757       0.346558408574546      -0.405062839345239     
  3.549964124183272E-002 -3.441327591394836E-002  0.194529726601814     
 -0.193581706579135      -0.529226887506478       0.114160168052232     
 -0.217596117792325       1.751928575707820E-002  2.916142086853824E-002
  5.809540554628051E-002  7.751646904734434E-002  0.115495429018729     
 -4.259505319601058E-002  0.186366652617728      -0.296455911196138     
 -3.025818264370055E-002  0.234957180093942       2.970651194513884E-002
 -0.223155210032256      -0.284653412621714       0.716817889607908     
 -0.482904812061812      -0.539770003614368       0.682130582196714     
 -9.481103404105097E-002  0.260152771931930      -0.699027126536388     
  0.167232126451028       4.296704204379592E-003  0.346553226438823     
  0.174429271115543       0.402920206200983      -0.574618204464967     
  0.481499989872345      -6.026923442360928E-003  0.283492147692203     
  5.423082131936819E-002  1.384601003376445E-002 -0.502660554950625     
  1.847932484812858E-002  0.208601833808681      -0.507905833730305     
   1.04793063118509       0.103670149777080       1.098928950995154E-003
 -8.144575559727112E-002 -0.117788276906890       0.212003917621634     
 -0.492449682645291       4.381303974548895E-002  0.142626696599006     
 -7.598791708303612E-002  0.175203456087773      -0.403486372550303     
 -0.383904275479876       0.147899551055658      -0.455500281162032     
  4.631001005678719E-003 -7.125529346563232E-002  0.383529360235337     
 -0.421935908753949      -0.416269858099786      -0.253833659253203     
 -0.483909843063236       0.200419185199385      -0.591483170929752     
  0.354172799616836      -0.604572278813886      -6.562888406662809E-002
  5.186853136742362E-002  0.463483394776528       0.457394415993201     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.52180684465583       -6.56640939595877        9.50725364267699     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -3.617591444845254E-002  -4.59034261862279      -0.731308303218323     
**************************************************
     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
--------------------------------------------------
  4.891245306232880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87358285164313      -4.736096931540593E-002  8.757955525695305E-004
  4.923803298976140E-002   7.80937699655463       3.984496372752826E-003
 -3.984431719798234E-002 -4.339732397725671E-002   7.66921436299067     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.499117570889751E-002   7.40414739393131       1.397255442362837E-002
   4.10807753255079        7.28691489587739       0.128115544448013     
  7.279390955658326E-002   3.36757632251396       0.113903899060166     
   7.78065917057745        6.94716863698856        3.88257025073278     
   3.88448172557124        3.43049834959607        7.61354877179607     
   3.78501409835082        7.04680875461235        3.92168559131347     
   7.64186539348736        3.10557137201208        3.91323399062648     
   3.77344870051092        3.13404400387155        3.84803112180196     
   1.88985225997971        1.28055541094129        1.98616812542207     
   5.84799846774634        1.23266707832610        1.97041091586891     
   1.97149055585699        5.17273623259400        1.98120816731743     
   5.89575810694283        5.16636719666679        1.93668933077358     
   1.91814291345643        1.26408895553593        5.82632047152620     
   5.82616990079137        1.25283911092581        5.82273690284841     
   1.91217867293499        5.18210356954438        5.86001457645255     
   5.90733868513289        5.20437303865470        5.80633312730017     
   2.13820409376363        1.11961601306916       8.570526997558957E-002
   1.70558004885841        7.17593500174490        2.21115747698509     
   7.81853129339302        1.49779689731715        1.71483557313741     
   5.53951246827537        1.49986745595950       9.415979449685141E-002
   6.18365436083331        7.10444708031776        1.61339648121542     
   3.93439614650325        1.06762573562316        2.30399369825908     
   1.54347875258047        5.36028448579720       9.926586858156916E-002
   2.23765184581176        3.25988122129426        1.66452034985763     
   7.82856610677694        4.89259404639785        2.28965521154553     
   6.06662715348816        4.83539417916164       5.260550087730069E-002
   5.64071323797521        3.24010328586258        2.31278910584693     
   3.95364474700859        5.43204938759488        1.67946458836697     
   1.69635931714119        1.55109875254110        3.86852967358921     
   1.62381748526797        7.12941994479531        5.58235744409032     
   7.79099798083951        1.54749001072151        6.07076699156335     
   6.18820714234487       0.990427776196862        3.87270641194671     
   6.11863389442352        7.12167677785374        6.08534326147735     
   3.90944597619578       0.982583535816113        5.53616077574961     
   2.15972878153127        5.05771148186976        3.91748642260585     
   2.18888429705965        3.21090472616729        6.00696780330071     
   7.82743053027432        4.80669815180321        5.55358572207942     
   5.61547134992044        5.55565899480913        3.90688096252414     
   5.45825528487980        3.22289314482388        5.60737591250819     
   3.86202269547155        5.56771569618325        6.13818005614078     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.292765651189     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.109246981546151      -0.271786350504365       0.144505487102281     
 -6.722800627062771E-002  0.242552387897612      -4.635988779477124E-002
 -1.540269974201270E-002 -6.641577464829368E-002 -4.692579970761079E-002
  0.114681776549261      -6.425963035513514E-002 -8.270685967979716E-002
  0.658721136088331      -0.464636562230104       0.451473103602652     
 -0.300071419403867       0.247955220273696      -4.771231261320762E-002
  6.224136987983742E-002 -0.317425164317486      -0.157030743330920     
  0.129632296460553      -0.367300387959867       8.347074010336411E-002
  0.639810423313691       0.444786942834131      -2.318639926457154E-002
  0.186758028099617       0.695524743855612       0.279773030059034     
 -0.554172353393055       0.509452930314617      -4.481024347583291E-002
 -0.125656535767310       9.107780966871298E-002  0.370600167480148     
 -6.237876757017068E-002  0.302464826432044      -0.355369440543488     
  5.955698377101799E-002  0.208025185554174      -0.123831758124051     
 -0.375423732099847       0.332778466399540      -0.385515877964501     
 -0.911946373324019      -0.575737191998640       0.448772126727589     
  0.205980939101380      -0.468511615236813      -0.313368246082122     
 -4.516102548842290E-002 -0.444234778881366      -0.120542135639864     
 -8.970458582573274E-002  3.281116713016938E-002 -0.190303280509835     
  9.397371466700753E-002  0.276034079917395      -0.804275665521819     
 -6.254080099315949E-002  0.118560541777654       0.329003446026468     
 -0.478833744789433      -0.306120440835379       1.334449967090352E-002
  0.501471604018529       0.324163990275633      -0.588944434294228     
 -0.391843839788239       3.036253137848128E-002  0.723392275884851     
  0.341467734261041      -2.225308797963334E-002  7.987190375331565E-002
  0.369228241336670       0.238460220735486       5.492322305537455E-002
 -6.529660607180815E-002 -0.329467712002317      -3.196645752926355E-002
 -0.684260023125472       9.004004366956357E-003  5.017525167084234E-002
 -9.963999806091607E-002  7.393264761469197E-002  0.314033058513643     
 -6.420885224276592E-002  0.252397379029291       0.133754967170155     
  0.204249749590874      -0.100113692606099       8.782318281152826E-002
 -0.180893168888148       0.155964120702733       0.618470650230084     
  0.327976535243751      -0.172591627320534       0.172351342469829     
 -0.706714645447999       4.392983207780326E-004  0.203635354701916     
  0.563588531516008      -0.419736751699520       4.190400571951689E-002
 -3.416419725299862E-002  0.193755048388378      -2.637150790153169E-002
 -0.227786140177698       0.364845138951784       0.180347284799383     
  0.494498331777612      -0.448767004782005      -0.402568176505113     
  0.331781207018840       0.285115077652980      -0.647306034736243     
  0.151444519700861      -0.583525355481291      -0.346949645383028     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.33006755091125        6.28447134002580        3.83901108242795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.40767473912927       -1.81408436321269        14.6146458627043     
**************************************************
     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
--------------------------------------------------
  4.891245306232880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87274391935346       4.021117559483015E-002  2.122174213513723E-002
  4.944223647497028E-002   7.78194900752809      -6.912272831727853E-002
 -3.994867245199241E-002 -4.351098482235902E-002   7.68930061039406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.167646998213999        7.30050951947044      -5.884527070521287E-002
   4.07735837394125        7.29313212831029       7.326459188029001E-002
  7.225762136493720E-002   3.31556510555793       0.150900283860430     
   7.71262231886211        6.97417093184832        3.82138104090129     
   3.96351901294944        3.42942378825726       8.476496213550759E-003
   3.73415852779042        7.01181165690399        3.86687954253061     
   7.65840141571917        3.11762378664447        3.95983215955520     
   3.77066006463289        3.09842380046764        3.82368743525713     
   1.97221954985054        1.34238336392011        2.01598642645564     
   5.89719683245508        1.34898891748762        2.02596509570317     
   1.94706925857871        5.24457743724884        1.92248105679108     
   5.92018449916653        5.21293640104002        1.93596761776961     
   1.90534739925481        1.33979441245011        5.82683372536192     
   5.83529874802448        1.31017193226114        5.85320393962234     
   1.91173920212352        5.20858711461073        5.72173334067009     
   5.84388510338301        5.16668633774918        5.76719357404133     
   2.21644991685762        1.05170816596728       9.264303776868781E-002
   1.70423201811744        7.15572675366039        2.19067560620965     
  6.859034090460769E-003   1.51608166724868        1.74997245268541     
   5.58295452948033        1.62755750219970       9.859949142057634E-002
   6.17810384317494        7.19305901008445        1.70328053641622     
   3.95452362388462        1.01176143659682        2.22967655148657     
   1.70432317744889        5.42767145430941       1.838239232924372E-002
   2.19758903327758        3.25190992231775        1.79740792474448     
   7.84682484772724        4.95650421112599        2.23420880605322     
   6.16659885221273        4.97537144407234       4.584230838632661E-002
   5.70507376839929        3.27213892201512        2.21079458191266     
   3.94604803894459        5.44803847705001        1.61625960208424     
   1.73328659947866        1.58919123219241        3.90259100094716     
   1.65997756727586        7.13257648505534        5.52515213809309     
   7.81807864569812        1.63051506467703        6.18680320253621     
   6.10777304182451        1.06105361866671        3.93592611052320     
   6.18961139607708        7.17285419502659        6.06558092232151     
   3.88429050211503        1.01751399731617        5.64851109824003     
   2.35461180591063        4.98668123439448        3.84538393936448     
   2.22241659990338        3.24195959882391        6.02047685152280     
   7.85715680641051        4.98873487821716        5.47591847734542     
   5.71035548913478        5.47908836440161        3.85682170523467     
   5.66311198812301        3.26118916049087        5.43487602284320     
   3.94868458908343        5.39707047020907        6.05052997082834     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.298905283518     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.528031847013564       4.471911510243915E-002  0.148688922470405     
  0.643192624002633      -0.213560609359834      -0.323002381054108     
  0.150601049956240       0.399083413095162      -5.491170284131916E-002
  0.121683860054486       9.980443052974723E-002  0.325711616608030     
  0.217521357975758       0.196434241561594       6.208709581873605E-003
  0.509573510853654       0.481529920415117       8.210014031472928E-003
 -4.951183562746116E-002  0.417272462200442      -0.408870352508451     
  0.730054877256092      -0.217156878057295       0.454538698304036     
 -0.259139116206745      -0.847347453013123      -0.308261194650454     
 -7.149634987674724E-002 -0.358553905926976      -0.510445752424961     
  0.152810141947305      -0.498067653237440       0.181383736042717     
 -0.299290966623430       0.276601645536759      -3.884606169865090E-002
  0.413246799294358      -0.582767280225942       0.291707670410340     
 -7.695778460624088E-002 -2.287698163044651E-002  0.175206904565615     
  0.619947161791711      -0.881135362901035       0.942129038260796     
  0.922177308269424       0.688523430892272       0.447927417774824     
 -0.375185439280998       0.381700448260148      -8.254767221573740E-002
  0.213896882509563      -8.027308964290859E-002 -6.777765089663453E-002
 -0.184607103402326       0.151588612925163      -0.151326673679710     
  0.215040693383630      -4.715970950845291E-002 -0.483021330267724     
  0.230769673777407      -0.127851452279685      -0.203731623958526     
 -0.533720077059628       0.164529465266099       0.425590244924899     
 -0.230479940384569      -7.155131757966797E-002 -0.467125833805078     
  0.311803394808525       0.484927801048877      -0.578898378986339     
  0.744591917280410      -1.353654458426225E-003  0.325300318815673     
 -0.189694605048406      -0.341218252781415      -0.350904826538177     
 -0.441254645371302      -7.424247835176841E-002  0.266483814583443     
 -0.287431310327437      -6.103477949021991E-002  0.196847792748703     
 -4.664081028499047E-002 -6.927382699902779E-002  0.264889804828499     
  1.533456879540829E-002  0.416613591497140      -0.275925073194447     
  0.172986213497403      -0.195497763658159      -0.503817447523386     
  0.293731664192263       0.159760879254740       0.344198045164101     
 -0.184481884635886      -0.453226799885429       9.497991766983183E-002
 -0.291263000968725      -2.490872519436016E-002 -0.376411527789166     
 -0.710666211323862       0.381991133123240       0.130303705003388     
 -0.228790217319048       0.160162784178651       5.315453661649505E-002
 -0.168017879783210      -0.105589427857172       0.101195553851775     
 -0.630174903455119       0.261203005073064      -0.299277370987673     
 -0.366286740677597      -0.220080832155751       0.328780331641528     
 -0.529159925062220       0.326242831001833      -3.050091191194691E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.82978982567885        10.5891412629196      -0.478868033126325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.51075267348713        4.14777424760389        13.2344322081394     
**************************************************
     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
--------------------------------------------------
  4.891245306232880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81088666598924       3.476005557823720E-002  8.100350979169781E-002
  4.836837830796614E-002   7.80923483487535       0.172359350041602     
 -4.029305289688661E-002 -4.388607444121369E-002   7.75558678724564     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.233919310792254        6.94478662680471       0.296330874910695     
   4.09497996619024        6.99936981693498       0.383106777796707     
  0.165404749799116        3.02812571829400       0.275586309136687     
   7.68294283897887        6.70357172431827        4.26896229901463     
   4.04524908508412        3.14612836308812       0.332741967072153     
   3.69483271351052        6.77326745522285        4.25534348863534     
   7.68891850751761        2.83904441574565        4.14648424538324     
   3.93166497860894        2.74799965074607        4.14279151142101     
   1.94916076405353        1.03646880138666        2.16873799889235     
   5.86337835389557       0.993915537281908        2.22811573767386     
   1.98289244995951        4.85715829326466        2.27837437812085     
   5.86141270528549        4.96769818751138        2.32805995447743     
   1.96508837379538        1.02093581221369        6.06370869451145     
   5.84533073350883       0.949990739803790        6.08496106227725     
   1.95343690143296        4.80660316744252        6.13160601558353     
   5.86098019098736        4.88257281691484        6.22215702494117     
   2.12326984140149       0.715648845470317       0.222017684950340     
   1.81853084592122        6.87207849041447        2.62078538547263     
   7.76429331081845        1.19885699252379        1.96186266807346     
   5.52495951760886        1.23363416081745       0.302203075586028     
   6.14725117306961        6.86515894039197        2.03606991240679     
   3.90646159860964       0.847993281925966        2.43089237877769     
   1.70496723207591        5.04571368854679       0.354994478076785     
   2.19469949342296        2.93688476510076        1.88391990537081     
  2.781427883347688E-002   4.65986610925236        2.54882203960732     
   6.19803997642891        4.66114691631254       0.344493409676521     
   5.72903885736731        2.96119372888443        2.59392819625088     
   4.00206405348315        5.06812831066702        1.96396482742479     
   1.76084446482781        1.40563884350946        4.19689935877726     
   1.71965965721355        6.78054064542516        5.81757657786150     
  3.524845085886488E-003   1.19376860481217        6.39131323210521     
   6.13500565559674       0.757626451536776        4.14407644341362     
   6.22322067201026        6.79591219665660        6.45592857515140     
   3.90122554427496       0.661818661378426        5.79687097282010     
   2.30024163326015        4.55130574470213        4.22852396680026     
   2.25684541609103        2.90062734310325        6.46223394200797     
   7.78097795559686        4.58596222634839        5.87130781846512     
   5.55298811314549        5.21143793933022        4.26946819897080     
   5.58941339355351        2.90949568925703        5.87326619437774     
   3.90124608398014        5.12439522501034        6.55364367018525     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.160842756006     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.677304399768410       0.286543622250056       4.451298768537701E-002
  0.317766954768210      -0.199049217655069       0.203843722620499     
  5.613207102739855E-002 -0.292117278154356      -0.146826644291347     
  0.282930497137692      -0.315371745532767       0.346947892357863     
  8.959034361482036E-002 -3.856675655973900E-002 -0.331876998898847     
  0.115736707045071      -0.262253747934786       4.866040900258906E-002
 -0.234323972216951       0.319672177905296       0.562665970821635     
 -0.359202276786980       0.302210787515220       0.489863619425017     
 -6.022720760328917E-002 -0.339921272644529       0.109356823972261     
 -0.141799015899759      -0.115117226025583      -0.529466880563416     
  0.312183065856332       0.169702418492848       0.233678861118724     
  0.905189886230882      -0.833011761057518      -6.743567935254423E-002
 -0.489975712555321      -0.510217098021225       7.087395358992721E-003
  0.244398098173987       0.165857273485884       0.483849958196681     
  0.230286279821088       0.231709213011741      -8.897164812683700E-002
 -7.258679320751586E-002 -0.174247234165181      -0.821904619923461     
  0.511153252548302      -0.408147656768035       0.586200378973768     
 -0.184140020298550      -0.405266114680687      -0.144740639331083     
  0.702212002859862       4.481108667047368E-002  0.119817759705137     
  0.191108094218694      -9.016608813931620E-002 -0.670491022589743     
 -8.475419336276845E-002  0.356906983765839       0.159138828358438     
 -7.805172903487136E-002 -0.228401596902683       0.288247838993828     
 -0.218006079621395       0.590552410707184      -0.485552275082789     
 -0.273303388493946       0.132979035020353       0.473741230046370     
  0.243214773113096       0.299967156932677      -4.247683531657677E-003
 -0.166243807392496      -0.112838711189378       0.808483362910948     
 -0.222990253877404       9.632339191435831E-002 -0.415197685274182     
  -1.29125364175026       0.293654433991950       1.668776252764297E-002
  0.160973537057549      -0.529781072582088       -1.15262066197372     
 -0.103323161405229       0.313001396373520       0.195599071601012     
 -4.852729470431249E-002  7.947269745963749E-002 -0.491590679151951     
 -6.867091909469335E-003  3.537042135976764E-003  0.502789553415875     
 -0.143455953888465       0.456940218024719       0.264550477443819     
 -0.143683896970851       4.081323382958833E-002  0.126417991061497     
 -1.071872227155738E-002  0.341285390777684      -0.139889732951696     
 -0.113706370023596      -1.472384816664494E-002 -2.603224709735433E-002
  0.372723980359815      -9.043048195545945E-003  0.172258030953694     
  0.190237904853766       2.629161916829014E-002 -0.415474955350906     
 -7.456604228422969E-003  0.108357696660147       6.573254953741967E-004
  0.204068538781735       0.236508699361269      -0.316141249126331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.50932550000491        4.19548936942338       -15.7671997192744     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.07084504373454       -21.0691499802579        8.83201593164391     
**************************************************
     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
--------------------------------------------------
  4.891245306232880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86485807122795      -2.949576075986790E-002 -1.455353425925524E-002
  4.940397224131566E-002   7.82295777063076      -1.157404485374527E-002
 -3.998145932427424E-002 -4.354669537359945E-002   7.69561141131763     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.243603374076856        7.03403092526019       0.232008993505049     
   4.15837132339186        6.91984689267995       0.143139863610937     
  0.195197694687113        3.01579007467501       0.136790640441465     
   7.87260916726565        6.53627155958924        4.01386933276996     
   4.12343526405206        2.98222190198179       0.174346941995913     
   3.90429471749595        6.67770896797416        3.97134297406648     
   7.75159112364295        2.74431018468287        3.97210804520433     
   3.86982489988524        2.73475615306413        3.99974623675830     
   1.97179919684130       0.924759200984104        2.12410075093584     
   5.94473917544386       0.860606553478106        2.09399032833041     
   2.01082137574707        4.86536877196346        2.07218903954665     
   5.89762265488944        4.79459478905343        2.10515468522692     
   1.97014727516554       0.878928724617181        5.91742777756332     
   5.95736358387782       0.836207170468539        5.94936038053625     
   2.01913835094752        4.80787876437591        5.95837844119541     
   5.90898140791300        4.76471762166531        5.97164163260250     
   2.23516639508576       0.577469714109199       0.210836775811109     
   1.76242001565544        6.76865072774319        2.39706777718670     
   7.86049960608681        1.19767529064807        1.78459441202744     
   5.59010543215981        1.12536091514008       0.139384658258414     
   6.28089054436230        6.74684293587164        1.82041092321406     
   3.93823098357117       0.640014519684113        2.39140773058930     
   1.77291547338730        5.04684509816882       0.171496620325606     
   2.27724684100356        2.85289334320245        1.82263905570501     
  0.113813249048297        4.59385894729868        2.38604412210098     
   6.12121604609893        4.34416987745598       0.204119930555226     
   5.63197203257278        2.83339711051286        2.40795913904293     
   3.98788647975705        5.09527004906728        1.83679991928768     
   1.74240733932452        1.21457029252450        4.00172348904729     
   1.74383513257734        6.73484804887943        5.64845578866864     
  3.473267960815176E-002   1.16004615990058        6.32738217254742     
   6.26251356962741       0.621612237089961        4.01521749006934     
   6.28583602544808        6.71063433920439        6.21521085196286     
   3.94654210552145       0.616237316600240        5.66697201767442     
   2.30568323720911        4.64150158204251        4.06036646290952     
   2.25004402672518        2.77010953751719        6.13786570740527     
   7.84794098749050        4.45155058343973        5.63776718736509     
   5.70267442412681        5.09547361164079        3.99441192114427     
   5.63820796657269        2.78066215235689        5.65790194919762     
   3.96853100407015        5.02983538965364        6.24748447785818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.407883981250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.360522388733386      -0.327533761640390      -0.527346872717997     
  0.181748241076173      -0.318435431136726       0.137070481800219     
  0.449311470877849      -0.102883172384292       0.398678217016583     
 -0.334592106897825      -4.491152849146578E-002  0.287709800998475     
 -0.846367232136248       8.213629164924459E-002 -0.232960408074644     
 -0.441203440526969       8.490441820270209E-002  0.170662889385855     
 -0.152006230784664      -0.133324718885272      -2.885902406582477E-002
 -0.293897919344369      -0.243713313633510       0.389808858050973     
  0.420712193975905       1.448080207489965E-002 -7.011631826140161E-002
 -0.310628118028445       0.195061240958039       0.240803687117379     
  0.408371549742478      -0.740483454303939       0.464653237644267     
  0.966999520749812      -0.118828906887497      -3.383399917513888E-002
  0.182102861763152      -3.836106457406997E-002  0.324941960453023     
 -0.518925924687714       0.324492422363423      -0.330979639774779     
 -0.172758081312174      -0.438192502827144      -0.160882562727148     
  0.110173709241376      -0.274749633493319      -0.536341131115151     
  7.267333154484666E-002  0.183102568728307      -0.181491587973753     
  6.541231028003297E-002  0.407734968051534      -0.351091970962094     
  0.168123573690351      -1.608817854643513E-002 -9.559162710703982E-002
  0.383354789992285      -0.351063268613196       0.368558001760321     
 -0.285591511459082       5.957009442673805E-002 -0.139929898329418     
  0.419330908914079      -4.624994863456826E-002 -8.252317318856628E-002
 -0.270791697281317       0.211224030969036      -0.366282267801183     
  4.835863820751748E-002  0.362960743404910       3.496502372822578E-002
 -0.844378267858526      -0.201686052557655      -3.233667321373559E-002
  0.135208960153603       0.805621974989367       8.320852265865325E-003
  0.232556493846173      -7.378486932272425E-002 -0.250478294835507     
 -0.164786787772420       0.101083862134416      -0.167655050590000     
 -0.206314024302589      -0.135151079185018       1.423687478405988E-002
  0.192095255844921       0.436544640187220       0.271351618027766     
 -5.358928666256973E-002 -0.285441345330812      -0.546286226540999     
  6.186012888030231E-002 -7.907802074676966E-002  0.222742222321764     
 -0.238129269628965      -0.228410114240267       0.266644112363748     
 -3.481650594574062E-003 -0.357072106666364      -8.635032114696413E-002
  0.133243532194519      -0.234254463804174      -0.347354221109435     
  5.131298143065173E-002  0.742755611327081       0.464691504943851     
  0.279617276623986       0.265586090394789       0.384848184458714     
  5.456743980441280E-002 -5.502842421747644E-002  0.271365910715589     
  0.177157263099288       0.411607029961996      -6.700303084548412E-002
  0.299237656111926       0.165370893089507      -9.004750367824324E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.99704715841686       -3.21631458693724       -1.61209873553365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.89181369411262       0.819310476222638        11.5924765480036     
**************************************************
     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
--------------------------------------------------
  4.891245306232880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86233276788784      -3.515713486487473E-003 -4.891956401890094E-003
  4.898364269474612E-002   7.83852008405144       8.891516138858957E-002
 -3.989189141298675E-002 -4.344914049276181E-002   7.67837142437975     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.453713900506641        6.92605609281054       0.237388903418081     
   4.38460047599913        6.81238318756782       0.188871243093130     
  0.407542824189565        2.97321848080262       0.125308713464424     
  0.221581355887312        6.53514239863961        4.08690165937415     
   4.28370449380730        2.93673625938514       0.218953900345690     
   4.13598060317412        6.65792226322505        3.94654854734853     
  5.247332538089781E-002   2.65917885039325        3.98115923710726     
   4.10426192514808        2.52517258606410        3.98325173485891     
   2.22542328769809       0.812570816081188        2.06939790323336     
   6.23155004439474       0.803079380799437        2.04828672179184     
   2.19361102225255        4.71087986212988        2.16166956407165     
   6.14364105613678        4.77689181058973        2.14171766848484     
   2.18438415858347       0.827050811213331        5.89451812688022     
   6.14524702845591       0.793784677653835        5.88202931210438     
   2.23181912391786        4.71062535427349        5.97135797989043     
   6.14573044783665        4.72221657385950        5.94632387756684     
   2.38309911144058       0.538836428816133       0.160091399975319     
   2.01524907943727        6.71148959170926        2.42415515741072     
  0.265023007028011        1.17554615673672        1.80692649566790     
   5.80501916868951        1.04458291032390       0.152143693901455     
   6.41786584748357        6.75096207990028        1.84158712965447     
   4.17551224255190       0.542621053592173        2.30995894370597     
   1.94366039131723        4.96819844000349       0.231733564945551     
   2.47342266617096        2.76205271361068        1.78407377576344     
  0.273254172152322        4.53520581502927        2.42689200281678     
   6.35033643867125        4.45169932504961       0.172234946507532     
   5.96116899364877        2.82333554619808        2.37738263754360     
   4.15657277973348        5.01143760410987        1.86192183149761     
   1.97563816433289        1.07642348855159        4.00334466856245     
   1.92278187598530        6.67183277005556        5.78084221789098     
  0.217911371566169        1.13503743192171        6.12790280060935     
   6.43300975648824       0.629505456326479        3.94729963313567     
   6.52856565325550        6.72989586602173        6.19856390079270     
   4.20595248069826       0.439208294957367        5.62428895241700     
   2.52073150775186        4.48461334102831        4.07754380070948     
   2.45851773445044        2.77449846746043        6.19004194280785     
  0.303183948779946        4.35520572284103        5.73593392330340     
   6.01351125663528        5.08712771805312        4.05645230597135     
   5.88466363522612        2.71710949697095        5.59616298287287     
   4.21784711310544        5.05365233042876        6.21975605916549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.258457202115     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.248514562829798      -0.153339703909217      -0.339809180735174     
  1.831027043774081E-002  7.692654839878714E-002 -9.055373656042491E-002
  0.138690678765063      -0.469716770610351       0.313794330726892     
  0.144211997098562      -1.086336589643071E-002  0.329871014291319     
 -1.274494639387962E-004  0.233168942308300      -0.506099941399595     
 -0.503615239697385      -0.929849763800653       0.639090993777914     
  0.390972993444923       0.190503368313219       0.179053871867086     
 -0.187925654992410       0.491114792385389       0.372167985353147     
 -0.405002594518768       0.324662138345825       5.253927369438157E-002
 -0.868857402875535       0.553047262679386      -0.143450434480868     
  0.625085942057757       0.401581836278185      -0.108165191674951     
  0.307493856260051      -0.140738823643443      -0.327234703278514     
 -9.008960943772763E-002 -0.350700375473693       0.233391240541910     
 -0.136456310443242       8.369242631462862E-002  0.253848759727294     
  0.368124828947325       0.246589145482108      -0.308151540747980     
  0.237481154828452       0.226114362937209       4.405556076517768E-003
  0.540131458431457       4.055000614897484E-002 -0.147035812478822     
 -0.231403020854441      -0.254280153767033       1.095997333639452E-002
 -1.293602663485231E-002 -0.373631035110074      -0.191009879696966     
  0.357007107272523       0.156318677316885      -0.347169315896530     
  0.251696158901737      -0.497474140218694       0.103128034605631     
  0.331595264934033       0.493859986570755      -5.532159056985465E-002
  1.164469563322443E-002  2.224950043583086E-002 -0.291169646348727     
  0.122511904401684       0.124682844196675       0.429316554493842     
 -0.239493251161647       9.629179365324776E-002 -0.146548794214942     
 -1.076768314215198E-002  0.135617435751505       0.519157947319435     
 -0.572323288825934      -0.262738516404002      -0.145541524260756     
  0.392710364366918      -0.134198149656240      -3.627061528967184E-002
  0.171892116270462       1.474297264441161E-002 -0.397852891372652     
  9.081845708635024E-003  0.364923100531084      -0.203145185337818     
  0.310487442600681      -4.169666840410978E-002  0.225711200221202     
  3.792993774196370E-002 -0.485911888776293       0.246889917479682     
  4.589886416346882E-002 -0.827261962497229       0.321879162172899     
 -0.604412266476704       0.476967732952577      -6.139596575987170E-003
  0.186692763723829       1.536855967669671E-002 -0.217640220218612     
  0.584833329294797      -0.562060047418387       0.343020915536412     
 -0.875682886586458       0.434987938367061      -0.123174544547256     
 -0.227463327516347      -0.156695756623196      -0.470569324571574     
 -0.335728776855642       0.763233156962981       0.116710824657398     
 -4.982402573385693E-002 -0.311690639843715      -8.914696483869045E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.38066177677332       9.253268633475521E-002  -2.92641987788324     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.35006965049055       -13.6233814168908        12.8910056888987     
**************************************************
     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
--------------------------------------------------
  4.892144035861452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83574465698711      -0.161341150939596       2.471884186637188E-002
  4.912668048969478E-002   7.79201508764266       4.341138781358250E-003
 -4.038482373017379E-002 -4.398602868599996E-002   7.77325079174353     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.01376112099526        6.65853650479224       0.441661455931914     
   6.02830809264293        6.70074619502364       0.566034635072906     
   1.87355451821242        2.73701183158459       0.539468066676378     
   1.72458719656811        6.45257719750535        4.36765210067056     
   5.78032593939629        2.79174750030332       0.549192964456799     
   5.59408813652539        6.38833870140275        4.45419299947818     
   1.70030695778591        2.55854654753074        4.39835302091207     
   5.59347347320897        2.41650225516233        4.38815099649655     
   3.72758007434082       0.696524416244569        2.46686427310128     
   7.66139036075967       0.568515539302327        2.49423347110447     
   3.76903832494766        4.54087474848505        2.50466551040657     
   7.70034111057350        4.49376747275975        2.49051499979685     
   3.75201191159039       0.695881994948620        6.36826886325449     
   7.66647575857058       0.618248089395238        6.37188330143614     
   3.70712453754931        4.54936117902377        6.34762119751447     
   7.68172596983000        4.40101326484536        6.35390508260386     
   4.00379254299959       0.411474963794741       0.540447903470493     
   3.42931587498093        6.49291766855511        2.78835320165666     
   1.76396108838254       0.996232057680136        2.24261759246563     
   7.40055450756595       0.899319438162127       0.533515044150522     
  0.189708305294334        6.58353220082692        2.19743915383008     
   5.68275477233373       0.276205945869517        2.75047809389514     
   3.39957260333378        4.69838180216835       0.496775266446077     
   4.05357658310403        2.60473989283595        2.23994271300792     
   1.79856737132874        4.33635447646464        2.79313178444738     
  0.103125815358023        4.31488151820890       0.511929553723307     
   7.42454354095348        2.53173909075627        2.73548796365098     
   5.70536195212540        4.83089698054078        2.12894686981635     
   3.57097191645290       0.987706298130722        4.35250554604830     
   3.44671839874762        6.52234870633279        6.09909750729020     
   1.77606855052845        1.00858974934441        6.57901557399046     
  0.158041498501136       0.523228139712959        4.40120852246343     
  0.125691535695616        6.56776019645084        6.64635312450997     
   5.68093818847620       0.291952127026777        6.16780938923983     
   4.07731631057721        4.34523670695571        4.39396486182786     
   4.01791226656842        2.56855895691122        6.57560601224805     
   1.72768648889812        4.27126154973304        6.03642824166034     
   7.37080962969238        4.74861652440803        4.40121428503321     
   7.34239308000112        2.50817311162541        6.04477023920469     
   5.73944446524758        4.77426572222444        6.60947103499273     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.351124400586     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.322149103485147       0.158550392657362       0.251873531057818     
 -0.475812723652385      -0.903595952930015      -0.253649452212887     
  0.183195306708661      -0.128707791703632       0.299962716908790     
 -0.331519772408477      -0.336285452690302       0.332535574743847     
  0.127640059417729       0.232783383184331      -0.344320861920167     
 -8.113041915063160E-002 -0.347444397980813      -6.632474694603134E-002
 -0.407431789130378      -0.197648696387254      -0.269887592014064     
  0.479920036059337       0.254107881872183       0.246840634999250     
  9.193436458238530E-002 -0.902430527335369      -0.199922751611602     
  0.329311699107505       0.501552032684684      -1.909679290701782E-002
 -0.209998597823383       0.324768964819055      -0.570096385712545     
 -0.317594904578075      -0.128046124684563       3.018528006707416E-002
 -0.166448805629432      -0.716488025689728      -0.181209028890226     
 -0.148153724872528      -0.696384199587620      -0.140553132996508     
  0.686361630259565      -0.236179542166355      -0.111987515692646     
 -0.633556345276201       0.838549725656537      -0.131582562232092     
 -0.178138885913201       2.826226699062522E-002  0.132506410635081     
  0.507428188624469       0.271301024904445      -0.625805520709817     
  0.279330631587366       1.491860324739729E-002 -0.320365867230495     
  0.144364848692629       3.112969434053076E-002 -9.148203623210836E-002
 -3.864445362345466E-002  0.200093701813157      -0.149349576244141     
  0.347220277231502       0.311058892886632      -8.324182393830098E-003
  0.149071205831993       0.231334413276148      -1.213717835130834E-002
 -5.497637132679591E-002  0.371994166329221      -6.234371231130413E-002
  0.219397963965158      -4.931191536969756E-002 -6.696992563745217E-002
 -8.563929464329789E-002  0.159408250360591       0.185445297390343     
 -0.354902666471293      -0.147750638799183       4.317912277327616E-002
  3.563662597387306E-002 -0.105426995489287       1.657522027254817E-002
 -0.170875206642520      -0.194264904142209       0.698709375500366     
  4.264838591852707E-003 -6.250538201164682E-002 -6.888942509900101E-002
  0.234681735723886      -2.971307575071559E-002  0.149068287322764     
 -0.499071210723176      -8.702153029136087E-002  0.225667649814244     
  0.202038167191300       5.229515111076783E-002  6.663859297998234E-002
  9.241359007028065E-002  0.310385611080886      -0.228070793280485     
 -0.146518831065955      -0.110457567906694       0.716979604437526     
  1.943460082656266E-003  0.501174495391507       5.607122390465790E-002
  0.564941893455608       0.322359379654217       0.227724393525639     
  0.296244682773151       0.122886952420844      -0.183266405810600     
  7.984416076240781E-002  8.852574608995036E-002  0.102341617124286     
 -0.433131317010363       6.023063884471190E-002  0.322041101657575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.02177983914801        1.17428677221969       -17.8246745757068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.9168900973553       -2.94247775730884        8.80965946835468     
**************************************************
     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
--------------------------------------------------
  4.892144035861452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82893285205567       5.972118422792258E-002  3.748993949821739E-002
  4.914611541761375E-002   7.84865826654991       6.981995024855492E-002
 -3.993454161146453E-002 -4.349559390383281E-002   7.68658071336167     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20975955736141        6.90172458518985        1.54511410377654     
   6.26046034079455        6.83447744209319        1.59405840386604     
   2.17416361223942        2.96831070030615        1.44112294294374     
   1.98836404145670        6.62488634860221        5.40109153926308     
   6.06870830705854        2.95757704874573        1.49154257775021     
   5.74141080617198        6.66724975768936        5.40393788970601     
   1.97876045824054        2.68769357579211        5.23562629384315     
   5.91011204070043        2.66827093357007        5.33429964888485     
   4.03516796305929       0.859341469434431        3.40760182996336     
  9.229759228806084E-002  0.858826731650999        3.36849434318673     
   4.02057073694315        4.79500552945137        3.45420657400221     
  0.100101031342371        4.79655939925165        3.41892310205706     
   3.99602701393073       0.787661145340023        7.35048280199426     
  2.338113870735622E-002  0.760892638022474        7.16297767218976     
   3.99500820386060        4.79442102618799        7.30764571971786     
  9.044256488534407E-002   4.75659595335514        7.23003429619653     
   4.39803037823069       0.581405675836797        1.51425909187403     
   3.74001002367524        6.78735733643731        3.76034534146446     
   2.15640934000113        1.16873459952183        3.04871587582589     
   7.57014617555010        1.13520873004756        1.47671865410873     
  0.446588772325679        6.70588986413811        3.13046125508469     
   6.02047900210213       0.600597924941835        3.71568390440528     
   3.65156570522872        5.04940347005571        1.54571755289189     
   4.34679947984223        2.84631105339562        3.17303156591999     
   2.00785672347202        4.45752524614535        3.67048222732383     
  0.230236454388351        4.48416100272781        1.49960779960186     
   7.58405343495810        2.83691615091813        3.69902599336360     
   5.93112501288551        5.11626752713941        3.23929497134601     
   3.73737066250382        1.10636121077929        5.35231171011605     
   3.75536931788423        6.69824028508697        7.10024853617554     
   2.01535893521573        1.06439638633445        7.54299514374052     
  0.488737229741889       0.673810400946084        5.29110309730750     
  0.417371266914687        6.67505618728707        7.56152274121752     
   5.92869324728774       0.513068856802099        6.92964313725737     
   4.28306323754815        4.44678020302706        5.39600434607358     
   4.20888144448063        2.74630561363435        7.62700321386370     
   2.08270955725342        4.46966969582381        6.96977554298504     
   7.70152070220605        5.22002463951746        5.39069654830269     
   7.61493837474760        2.84824982808325        6.95697981727118     
   5.91241167827134        5.18200160675693        7.51052759648771     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.184935971134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.607790701029197E-002  0.633070443758943      -0.207300420893576     
 -0.183287004731786       2.792590348856743E-002 -0.152484731552121     
  0.194938652690594      -0.303516763345446      -2.092432915337561E-002
 -8.242064237828935E-002 -0.400848900562903       0.212805285122161     
 -0.217091472871646       0.331587528933608      -5.290208817317643E-002
  1.567597827852985E-002 -0.420253604125933      -0.280588499119337     
 -8.604685044557388E-002  0.153143659294799       0.684286265939921     
 -0.603994074038542      -0.200435151544158       0.222147117179979     
  0.420801721253874       0.226210873528965       1.942406825748649E-002
  0.306132109296647      -0.100142399317792      -0.111160447358851     
 -0.296625727504330      -0.369529357077239       0.186035088686193     
 -0.380419319397790      -0.421563492656060       0.319185798118180     
 -0.164236730612476       0.550762183732577       -1.14490733748638     
  0.828958557340915       0.602036530227656       0.606915731597186     
  0.156543501770681      -0.801371479926060       2.575840805183216E-002
 -0.330912020586402      -0.117037142665479      -2.524137414913048E-003
 -0.437679840534102      -0.142212113826285       0.438489834345798     
  6.863821368259400E-004 -0.671015271832261      -6.820363962202611E-002
  -1.21388303408005      -7.272999366770544E-002  7.497558604450326E-003
  0.374665942874416      -0.270873767034273      -0.236482039086047     
 -7.879991123952899E-002  0.704887726760737       0.261104354017840     
 -9.562493068207101E-002 -5.848513845138435E-002  0.209675392521650     
  0.486355775755091      -0.360127377479573      -0.218500720076414     
 -0.264801489944460       3.449659476541134E-002  8.162525915480370E-002
  0.558190292621396       0.264836530124252      -6.273385462668142E-002
  0.253260578246177      -4.728049288812482E-002 -8.713646344738829E-002
  0.536182793977093       0.294243529562484      -0.295747160885596     
  0.307366314325433      -1.573243969176004E-002 -0.150373829383162     
  0.287211638453275      -0.141437327523827      -0.167923331909071     
 -0.292411008346667       0.575712955862656      -0.443228751120939     
  8.956049214672011E-002 -2.454930898227458E-002  0.159943518426175     
 -0.396235638986371      -0.307264535517094      -4.830856157032561E-002
 -7.279671737353642E-002  0.237742891452788       7.114540931544351E-002
  0.238126754535160       0.559858684536905       0.383190870338849     
 -0.180406433305246       0.633260906441948      -8.143045074974029E-002
  0.211867441865583       0.363285295429577      -7.457103371588429E-002
 -0.794616489372062      -6.653459268397732E-002  0.177879024313033     
  0.205212713119785      -0.361361109519092      -0.514748038167459     
  0.133983287381181       0.124875980735701       0.228677029192357     
  0.493018884633004      -0.642119226780181       0.138191443255879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.79359260420710       0.719568615227186        2.82193827275066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.58703118040681       -13.9809004140374        7.92874419897949     
**************************************************
     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
--------------------------------------------------
  4.892144035861452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82852428105674       3.888102313302454E-002  3.603710529041754E-002
  4.893084405045014E-002   7.83919820048654       9.997710755758318E-002
 -3.985722121113509E-002 -4.341137867066740E-002   7.67169812115115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20747913732245        6.89367149741222        1.58777379220771     
   6.25916308496718        6.82884665732732        1.62119498119296     
   2.16958923479497        2.95666720216688        1.45505988193154     
   1.98580071541443        6.58639227347548        5.40332851649713     
   6.04248052880273        2.93340441747877        1.49792619373265     
   5.73183267767229        6.62903302348293        5.45167231984657     
   1.97857693250791        2.69917481144576        5.25844160254701     
   5.85316063489906        2.65590767095943        5.36083217503924     
   4.11363042971533       0.868222183499771        3.43160774424937     
  7.944538493128837E-002  0.851392618156430        3.39962458835310     
   4.01590854027829        4.77252243294021        3.47704379750826     
  0.122643668469804        4.77625491397803        3.39288954666384     
   3.99466025036341       0.809045038393822        7.34834531916109     
  4.840171394411161E-002  0.813484326336664        7.19124312182259     
   4.01712833152064        4.77749140457843        7.35219908785217     
  9.734203413907283E-002   4.74130006790413        7.21831744323580     
   4.34524553308819       0.536546970266330        1.55239566227212     
   3.76168900678061        6.68239049128375        3.77797706421430     
   2.09708812009739        1.20610558811883        3.04523097764260     
   7.63538505524813        1.08530709480910        1.48568936420537     
  0.460204505785928        6.75679552808447        3.13241162867302     
   6.03215104226274       0.559739843347928        3.69401602506730     
   3.74093191248854        5.00157468436111        1.55922084110653     
   4.32598647738195        2.83620847498974        3.23131665307246     
   2.05445849484723        4.49970518961056        3.67263954803744     
  0.270273691851130        4.40840133766062        1.44914627706686     
   7.68093212550277        2.83051852538722        3.72321816608065     
   5.98848147228844        5.04769539086153        3.22951751145483     
   3.82660490694247        1.06806746979018        5.36397545117450     
   3.83653167852853        6.71405509537752        7.06712497395530     
   2.04053866265809        1.11453854973420        7.51665589018569     
  0.375452142004954       0.631987312825641        5.27313378099055     
  0.415222541293952        6.70882885477577        7.60065645113758     
   5.96932323198889       0.577884597774742        6.93277188258566     
   4.29523365748531        4.53319418336609        5.41993523413862     
   4.17857649934795        2.78554675457486        7.54495885230569     
   2.05557722082519        4.46700302069232        6.97325424595425     
   7.73583241690272        5.12503200449065        5.33782699521842     
   7.59214390804911        2.82147088906782        6.96596134882904     
   5.97440960766812        5.13194327422890        7.55863959327358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.355499333185     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.278534155828355       0.559920861494014      -0.283974505381350     
 -5.365032082797785E-002 -0.143853192449181      -7.598046060378387E-002
  7.548223569531408E-002 -0.367885908360122       0.182723075441301     
 -0.217351795887860      -0.224725908501815       0.284502109663562     
  0.256668547553588       0.363946015137350      -1.394453289126154E-002
  0.535871646945905      -3.244480348208938E-002 -0.373842669756987     
 -0.265626327348492      -0.136912624234134       0.268120037292777     
  0.344501464546385       3.431355390196097E-002  6.390831142060170E-003
  -1.10639395564607      -0.353505209276080      -0.186491884311649     
  0.956084065834868       0.348263946203583      -0.636088565331028     
  0.287326703647521      -0.140894873656594      -9.743994234847683E-002
 -0.224074178985979      -0.322093488302080       0.450786137199541     
  0.174053283501911       0.265288937401710       -1.14101064477520     
  0.711311034253936       9.292303165480645E-002  2.035355788147466E-002
 -9.044014553702462E-002 -0.220701166889132      -0.434177737212836     
 -0.213747628261884       5.942672396066025E-002 -2.370633262162584E-002
 -0.215971378140621       0.287340496947570      -2.971026355105283E-002
  9.298338116843485E-002  0.534113338241523      -5.398426501064645E-002
  3.092873697760798E-002 -0.454359824304524       0.497317026609206     
 -0.182423587203197       0.344328493715963      -0.125708257773699     
 -0.189534581645906      -0.337624345142703       0.423719886890108     
 -0.539482208792702       5.700182503219656E-002  0.102257052895272     
  9.636024523930128E-003 -3.868612982210917E-002 -0.120301816534723     
  9.443932529796274E-002 -0.260762736810353      -6.244515147292158E-002
  0.226079619857040       0.133910469133268       9.476540522662578E-003
  7.796691505923026E-002  0.381819270932945       0.584065891757345     
 -0.275906252492811       3.830760047827239E-002 -0.115773387296738     
 -0.114484095969400       1.937437086796992E-002 -0.228967024917446     
 -0.296288065239792       0.149949956975368      -0.404875897570221     
 -0.578274520191526       0.178149654068114       6.866005462596300E-002
  2.550987053663995E-002 -0.276858170395181      -6.503131101012964E-002
  0.406960849708264      -0.177735393025901       0.565264106053368     
  6.882595387338727E-002 -0.313446644148046      -9.613586012854305E-002
 -0.480470998059326       0.187947907804009       0.539460123825350     
 -0.102096492915770       3.861081580882023E-003  1.617664556341146E-002
  0.502676041440646      -0.114881349366582       0.332441072514935     
 -0.193359736800691       0.108084713610401       0.143986190241179     
  3.767393228886436E-002  0.147968316478775       9.981644323053840E-002
  0.159355256934367       0.219844014229584       0.110823914208656     
 -8.991549080795093E-003 -0.597279872523707      -0.149708105859943     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.75113796127695        1.61361149461132        4.12393710951611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.34398549437251       -16.3728963077023        7.46749577027775     
**************************************************
     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
--------------------------------------------------
  4.892144035861452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83835290851876       1.224514104953048E-002  3.697475377146922E-002
  4.867997292708807E-002   7.82496830803334       0.131202841489266     
 -3.994679072816296E-002 -4.350893530163329E-002   7.68893841725338     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.23692731403425        6.92124746116774        1.65419174852009     
   6.25597812120645        6.82431183343838        1.63262972475884     
   2.17417835291032        2.90376212677372        1.49605927841000     
   1.97329777081526        6.49396124710227        5.42672813373418     
   6.01998226712156        2.93101259912086        1.51368207201062     
   5.77928858527070        6.57574026605886        5.55491919068045     
   1.94980940107858        2.71601221971606        5.36466883287737     
   5.79274995415168        2.65132718371006        5.43000053355196     
   4.01226723954731       0.817619031239695        3.43525245565344     
  0.161506998566968       0.853636132154684        3.45117356910873     
   4.10799591336632        4.74595384954787        3.47086823360726     
  0.163214481676141        4.67518697150595        3.43716372283242     
   4.01249059920581       0.884822830382991        7.24382216500354     
  0.150816808925313       0.903185115021613        7.28403268914978     
   4.02907320614599        4.75067473410412        7.36178536786664     
  0.119511510174825        4.72486559107671        7.27521449761688     
   4.21231404779836       0.623382851008943        1.47518233155654     
   3.85244618932521        6.75630895958013        3.79615011822122     
   2.13931966593049        1.04512455557684        3.30993338467427     
   7.75736738040489        1.19168648922696        1.58441549535385     
  0.405953579796902        6.65671539866404        3.21133770011136     
   6.07764691404851       0.547133580579529        3.72040590885962     
   3.82742543493972        4.93207857641725        1.56959205159097     
   4.33818940654241        2.78858655508733        3.25751577677273     
   2.11486287141886        4.47727166028069        3.72204093266413     
  0.402768475128943        4.46611823261287        1.53313254670485     
   7.76302409260108        2.76607813918576        3.81337450216757     
   6.02302758808754        4.94457415105722        3.18230329871034     
   3.81451795336453        1.18998974022149        5.37096904197060     
   3.69550313172174        6.68784369714480        7.16310098231677     
   2.07381901176965        1.14384586764822        7.50751301463438     
  0.402575228098320       0.584175083237360        5.40345527762518     
  0.363474219454476        6.71686206925213        7.66517979345484     
   5.97942638540586       0.673230241605868        7.17161323392181     
   4.29482222511688        4.56597650051432        5.42148907323388     
   4.30207451489624        2.79210453843212        7.51686796424892     
   2.12909944695732        4.48231429000608        7.06246645123981     
   7.72893158022396        5.08989299040002        5.43870039585459     
   7.74129819150834        2.80964559320431        7.00969031148771     
   5.96550726309098        4.93004772459076        7.60166707249836     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.006151021422     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.736888965186506E-002 -0.352179240868712      -0.579877755935242     
 -4.836080539676985E-002  0.178322428060787       0.309774799913435     
  0.437167922257224       5.580290320523554E-002  0.491405461666916     
 -1.738778003070060E-002  0.323222243399148       0.232600732305277     
  0.436612757490997      -1.219117732759770E-002  0.205199318133619     
  0.441502744643548       0.663023181777469      -0.472605711600888     
 -0.375444259709844      -0.135680314080783      -0.178602369532287     
   1.01030119564005      -0.151932341100814      -0.324207535291290     
   1.19501997387337       0.696257221278733       0.182203403557702     
 -0.437853741197862      -0.234278386978695       0.341097313710442     
 -0.551356353559579      -6.113422389476006E-002  5.373438902835791E-002
 -0.442379139220735       0.646418243249666       0.268995938611474     
 -0.213796923485169      -0.804715057927828       0.989668674203474     
 -0.563009335667131      -0.950580808013844      -0.127335905362819     
 -0.187180907028408      -7.341058529775799E-002  5.792071822442613E-003
  0.182517629495280       0.282726153935737       0.752252588066231     
  0.334445362906946      -0.123356203597280       0.655730952499852     
 -0.133562018186868      -0.874846610582023      -4.732594959266128E-002
 -0.957049524989884       0.192496684057559      -0.678578352616940     
  0.190899909894743      -0.166781667048979      -0.580226546842315     
  0.214521871791261       0.424309993640355      -3.808848947589385E-002
 -0.700863134880588      -5.630302424232630E-002  5.165246877104345E-002
 -0.373412164438366       0.319035427149981       6.310581610714777E-002
 -0.104088421438819       5.048192797877930E-002 -0.184878324772453     
  0.237723441980826       0.191791561385102       0.113693222631314     
 -0.275829137231360      -0.230479622214460       7.114415900473034E-003
 -0.221068543073556       0.240583506720749      -3.323483450099690E-002
  0.195306239710998       9.716797372798788E-002  0.118254602635483     
  0.440840591103628      -0.570218618219664      -0.317382288510670     
  0.358549248351727       0.537420229074222      -0.373570698028411     
  9.518743438314146E-002  7.867845816937538E-002  0.136161384224006     
  9.734429187049416E-002 -5.033575819910717E-002 -0.216128438582400     
  4.267353243516768E-002 -0.376638766044288       0.225280467606651     
 -0.118614502902782      -0.537199224430858      -0.614400043067924     
  0.162845893793134       4.042985569196132E-002 -0.141819372392324     
 -0.184038380759806       9.213334085903566E-002  0.171365535021785     
 -0.861139667636087      -0.150325533991954       9.229759694456890E-003
  6.017694387278225E-002 -0.146314617929636      -0.521618070894814     
  8.738408300445182E-004  0.488254790044077       3.458706202295107E-002
  0.593298005443675       0.451407600783100       9.484340211369473E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  3.520987622349995E-005  -2.23512485291743       -4.01215258457036     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  3.901931457008830E-002  -17.9381008002794        9.52374038536539     
**************************************************
     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
--------------------------------------------------
  4.892144035861452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78178805981659      -1.277037702557261E-002 -3.810541586870705E-003
  4.908256420522885E-002   7.83363880207447       6.377578368929684E-002
 -4.036326895673138E-002 -4.396255182445515E-002   7.76910193962829     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.23182280931174        6.87176431602961        1.60348811411210     
   6.14374280054952        6.84156216514706        1.64346468688676     
   2.26603814623361        2.92861342624608        1.64595318198487     
   2.04038863120462        6.50473213074905        5.44294928823067     
   6.13908531558772        3.03213675450341        1.55688894330694     
   5.88232655051323        6.63763669780072        5.42365766555849     
   1.83424414200437        2.62122480465362        5.56487997930504     
   5.87977097205104        2.62404929379612        5.43850727246801     
   3.89260738940026       0.868981557867334        3.55917669934009     
  0.106535168666226       0.845103565090891        3.51867483301702     
   4.03221470012865        4.73285733953982        3.61448743349385     
  9.129630204608304E-002   4.72694509283143        3.52526118409889     
   3.94114727340435       0.853370688236263        7.36997357506611     
  4.882163847251619E-002  0.789386281752605        7.39739466437668     
   3.97724035768214        4.66490834531384        7.44487657889536     
  0.108181016333358        4.71799669598000        7.39424535041458     
   4.16901781948386       0.552155877062422        1.60126712490089     
   3.72186251496868        6.71794037130020        3.90763043558370     
   2.05788264722458        1.07455882283547        3.21676115893799     
   7.62274331067644        1.12110502854725        1.53788351881382     
  0.382479537531009        6.73604116028197        3.29004074704936     
   5.94075757208983       0.623876474805463        3.78490722235265     
   3.73380097309526        4.96316291986065        1.65394721242276     
   4.35353451448079        2.87459704687765        3.26660681857777     
   2.04348522126946        4.48440885068386        3.87209701309287     
  0.332366465028592        4.53512028908384        1.60401580386191     
   7.58899378584427        2.74064993672861        3.69369305688510     
   5.92688531738745        5.07535045148757        3.30116505516572     
   3.78655980558659        1.17601442296053        5.43770304652918     
   3.73684698092379        6.69175824416741        7.14096815473562     
   2.00768177456621        1.09004658685726        7.69174829474981     
  0.443436751000410       0.639402546083847        5.45758248690424     
  0.233180604865628        6.66088742090376        7.61470554356856     
   5.90682906524667       0.557628093488712        7.04300470598153     
   4.23438182317355        4.48495624052834        5.51478318811738     
   4.25986030443022        2.74824638982670        7.77190892794926     
   2.03763167022284        4.45236821361496        7.22371963354896     
   7.67805383719426        4.94026153038075        5.46933536012928     
   7.69607564485597        2.70910039522196        7.15178962834757     
   5.94930603486920        4.90082995850870        7.71676578476510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.121587192894     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.348289648147269       4.428417652000155E-003 -0.382144142078751     
 -8.370965955651749E-002  3.193594210983722E-002 -0.389068653642891     
 -0.162848328848731      -9.346757682580135E-002 -2.757342733499319E-002
 -0.680660817549949      -0.224985866206896       0.712815244164420     
 -0.557040345730233      -0.541838658391690       0.114355735483197     
 -0.251670568960160      -0.288206548974996       0.549357308771156     
  0.259595512698879       0.789456721313982      -0.501529868740010     
 -0.235225803708445       6.489321837804192E-002  0.214861530376394     
   1.86211611342980      -3.081264451161714E-002 -0.439029274325365     
  3.544741939194489E-002  8.184964787982807E-002 -0.588376940052811     
 -0.535150652017115       1.167545585457869E-002 -0.461252015453634     
  0.587011854200453       0.459870194509769       0.350522474018708     
  0.363166598421164      -0.717569305230982       0.477791938760167     
  0.428155970402783      -3.818663896990299E-002  3.228596973351740E-002
  0.341168989783664       0.881767927655667      -0.205877060534074     
 -0.220677053296016       0.130758222984526       0.435442348671938     
  0.142975108128487      -0.255876247353373       4.115372676766835E-002
  0.367705043727582       0.144176481381810      -0.590747281864403     
 -0.747869594312149       0.138593797507947       7.980210241814588E-002
 -0.198888700255361      -0.649087853738126       0.140120787148804     
 -2.195569017630463E-002 -0.129129213508505       3.021758985971688E-002
 -0.250270495065173      -0.411730907659165       0.164102425718287     
 -4.652481727466289E-003  0.376218923190037      -0.401044796059379     
 -0.412689340123175      -0.691699897916603       0.130101518913448     
  9.370157004452204E-002 -0.308508765444894      -0.180243952030725     
  0.346837743565948      -6.263297909446780E-002  0.186908148588950     
  0.217210453428369       0.546952721628540       0.414873213507041     
  0.357385678541145       0.146462905004621      -5.444140250872589E-002
 -0.375672499533160       0.117686117514227       0.161773128402829     
  8.792534746788933E-002  0.105051187259615       0.146478396066610     
  0.408083880592675      -0.172468955252733      -3.475303289590877E-002
 -0.243810139754385      -0.314286047504351      -4.200313853035327E-002
  0.414567588591665       0.195391391190883       0.469345511986928     
 -0.274425983835577       0.114773156883561       0.238920720143301     
  0.400441749556814      -0.116220686327274       0.364540989177736     
 -0.316039906703869      -0.178757083722422      -0.250805152011432     
  9.098397909836574E-002 -6.493398794098786E-002 -7.222327898869331E-002
 -0.259069691709904       4.090090274752346E-002 -0.406230864810572     
 -0.466114546203525       0.653883427455650      -0.304673683873997     
 -0.150738506554555       0.254175963851500      -0.128316088346499     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.13774243732997       -5.88469419009378       -17.5639955140182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.81689659943887       -10.8779088617795        9.79296826194056     
**************************************************
     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
--------------------------------------------------
  4.677990461049094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80251277030384      -4.229890408672564E-002  2.165795520467239E-002
  4.876867565966869E-002   7.81703626172293       0.104314457555044     
 -4.003077411020139E-002 -4.360040766972306E-002   7.70510349688811     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.27324996340934        6.94355188907958        1.82671023979280     
   6.27681563128912        6.90635430500295        1.78743855691146     
   2.27394644329784        2.97226849511294        1.87441781270103     
   2.01980657596635        6.60154471811309        5.78140606043867     
   6.14729930309457        3.07075865864454        1.90131803010545     
   5.91998017800716        6.60257218113918        5.72394779844955     
   2.05210849084852        2.82112594791160        5.68781711096554     
   5.99110553061551        2.67525906197360        5.79762423019296     
   4.07526690227663       0.892060937013723        3.73044708188710     
  0.186999493301139       0.945719920120764        3.74928433914632     
   4.05688292563442        4.90025562393199        3.85913224264542     
  0.145273051595616        4.90468437552793        3.75684891858030     
   4.08905434904636       0.859582246953470        7.63226093433529     
  0.214160330980239       0.885251864234724        7.58837856383141     
   4.03137283043084        4.81041328283275        7.73355690412674     
  0.145170208129401        4.83357121349996        7.68302611060492     
   4.35276934706394       0.549957360097107        1.83477161470374     
   3.80605975953479        6.80540137018570        4.14151685137297     
   2.14407684429186        1.23324277603042        3.50820898509116     
   7.69753245957220        1.18947352771343        1.82154431066145     
  0.477650252507032        6.84211763888246        3.52458815620160     
   6.06721057199613       0.581767195636008        4.03824358641756     
   3.80516310315195        5.03250293156424        1.96718176702615     
   4.38190826488224        2.79523277636672        3.52001632850290     
   2.11316336853963        4.61023116751453        4.11240831242729     
  0.412471223430659        4.70971809341911        1.88575011279936     
   7.76118678447011        2.95926434731553        4.08262780598014     
   6.03437696196994        5.18465261947070        3.56378604054401     
   3.91566522626615        1.23868425152633        5.74379876454991     
   3.76852132711016        6.71282036237877        7.42485453433236     
   2.27825284392338        1.20810996082257       0.167477400159000     
  0.503131085476809       0.783981673163971        5.63497336586180     
  0.493018686714881        6.85215450436645       0.145676372291730     
   6.07106994566739       0.570653737076496        7.31631770298043     
   4.19700486242082        4.55616118206254        5.72762636953727     
   4.47080735514738        2.91029481072280       0.220721762118388     
   2.05691998361814        4.58862232293709        7.50832785566597     
   7.74607889392618        5.04790386055650        5.78517916398053     
   7.72694808107459        2.80923599770612        7.45970432886132     
   6.06219074234074        5.12440085584586       0.212712702322303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.017721319680     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.890724866460992E-002 -0.208884688412230       0.525799682062535     
  0.163631225365811      -7.687251489028046E-002   1.23337450190897     
  2.345767076873936E-003  0.309765661325314       0.152848655166853     
  1.560088678156911E-002  0.145554075473794      -0.388609247125012     
 -3.018125597758753E-002 -2.567034452240547E-002  0.189126367917245     
 -0.427958024974835       0.307685082986730      -0.261226241904856     
 -0.108853473449811      -0.139993107297773       3.641347368605741E-002
 -0.250408108965079       1.504112400873668E-002 -0.378490170531010     
  0.798880962064912      -8.371022783626093E-002  0.721135953964369     
  3.096462168160835E-002  0.376717219887531      -0.363840871701149     
  7.191368458362585E-002 -0.942767613855154      -0.375021613669822     
  0.709102054849629       0.104534425117384       0.903638130007689     
  0.483886551601488       0.526546051377698      -0.330048739420681     
 -0.302949581756739        1.08270198767918      -0.266459711151766     
  0.401693116016943      -0.270267170657772      -0.554824683985129     
  0.343152225376385      -0.182060155842506      -0.230985521352802     
 -0.317885208246696       0.250807561813633      -3.693850999751873E-002
 -0.243025252295335      -9.066683729245663E-002 -2.958594366634941E-002
 -0.274398132097416      -1.906810413367793E-002 -0.349122920686861     
  0.387242770229026      -0.381136730308061       7.400858240511256E-002
  0.124020164000359       4.155236433575460E-002  0.129207010847243     
 -0.151921165330866       0.349333124753150       0.107863490371714     
  5.536055917844680E-002  0.220587991669331      -0.748262253757092     
 -0.117964376693130       0.909345269802253       8.287355163788503E-003
  1.261267424147908E-003 -3.385518173300510E-002 -0.252006551890466     
  6.252258482518022E-002 -0.365822727433581      -0.150136118675763     
 -0.321654403821257      -0.972233768330260      -0.294231082106280     
 -0.434843402668060      -0.159713083960900      -7.114405405595869E-002
 -0.128986877237478      -0.151617442147152      -0.692820229950676     
  0.220773144025309       0.420339928195382       0.112733092493356     
  -1.12629370950867       9.673722329803895E-002  0.226494983516242     
  0.131942930316438      -0.276179084611668       0.725755029066907     
  0.233563023509608      -0.322021400304037       0.348399392521433     
 -0.476252451142284       6.815124329346431E-003  0.104834464062808     
  0.717309436078413      -3.927935519915004E-002  0.911858015170709     
 -0.324077680106149      -0.303689018958990       0.159750278254192     
  0.490385762202697      -0.373442439246201      -0.239679424704073     
 -3.828828386362718E-002  0.147021400668995      -0.362810233469013     
  4.774462277855404E-002  0.222594772415097      -0.151385456638407     
 -0.378429857698599      -0.119250682006380      -0.162632629731308     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.67326093130584        9.57566099382301        1.34912765064135     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01600393167157       -16.6126214093881        10.7029961937970     
**************************************************
     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
--------------------------------------------------
  4.677990461049094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87905155943381      -6.418491880573921E-002  7.381146862580422E-002
  4.870506257551387E-002   7.85655246237519       0.164951389873971     
 -3.989080109231161E-002 -4.344795294447955E-002   7.67816155996446     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.24176514280032        7.53540933012897        2.24014332013095     
   6.15719440141635        7.27589138358755        2.19129623631414     
   2.24502102458838        3.42635552047271        2.10085196245933     
   1.90271038850158        7.02554514074067        6.02994296172755     
   6.05309946887740        3.33705304542897        2.13150017887243     
   5.87375956042176        7.05360615104165        5.98777090869540     
   1.85279319009792        3.17536733793562        5.93483013990425     
   5.93057429095236        3.09069214372890        6.00850319745188     
   4.00693936831969        1.34122865481301        4.02979205974364     
  6.838277635783450E-002   1.32290722308690        3.97134005991936     
   4.02878156994151        5.28456893051711        4.08146072509964     
  6.033174816736083E-002   5.23607160398695        4.01970577123008     
   4.06268123644500        1.28675306366437       0.134857608091031     
  9.487838035018013E-002   1.39043510522976       0.137116409785305     
   4.06044411399219        5.22897521582486       0.207368785688196     
  8.136004728026418E-002   5.28513800329514       0.240405939912847     
   4.26161351416001        1.09369459877485        2.08548290240327     
   3.72970750047481        7.23990335217567        4.35600842516344     
   2.01223382037886        1.66255060923544        3.67558761290482     
   7.62055319656646        1.45509107430037        2.07052969189066     
  0.397486507980765        7.30663398537326        3.81720049179165     
   5.98832096238223        1.01095221728586        4.32371589326395     
   3.77440094838678        5.54202146051568        2.15078803865259     
   4.34264992341884        3.28567888729587        3.71920345296330     
   2.03270428623525        5.08717618471397        4.31005440723573     
  0.191005610239463        5.03499690278202        2.08576804466877     
   7.65646378809093        3.20962184275562        4.25008831923975     
   5.97543584880347        5.53530404317637        3.86925501682958     
   3.71577261025217        1.60348525303819        5.90224038259298     
   3.75334633090715        7.20687327882825        7.67539416924414     
   2.06675751253380        1.61964189721098       0.531394857981469     
  0.479383782297094        1.20540982835375        5.87672274422371     
  0.461062748873676        7.27360540176183       0.451610233234148     
   5.98128412083467       0.924564236544515        7.49579962579773     
   4.22953078632245        4.98242894504497        5.92913150337860     
   4.34890442714241        3.25295681404970       0.379293136603196     
   2.04476640370446        4.93603502720965        7.62574912873160     
   7.73186768902813        5.45874409984753        6.01255394757453     
   7.57671094592128        3.18909066635286        7.64635917354215     
   5.93044713490251        5.56648865870224       0.522592859551732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.157551235949     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.358557632559700      -0.691036962130667      -0.490247733490952     
  8.549725083342745E-002 -2.307840122521813E-002  9.767586124316753E-002
  3.600023029232131E-002  0.405694368659580       9.896781616200663E-002
  0.545057920544347       3.011268059575017E-002  0.265901381477792     
  0.233071698451841       0.239183570244926      -9.820325972828894E-002
 -0.536394244375484      -6.124208267293681E-002  0.229529609703800     
  0.561982030596794       0.408186694737767      -0.239857965293464     
 -0.792965277780002      -0.171720549059924      -0.535855957346238     
 -6.699170658978834E-003 -4.620060435563409E-002 -5.599415155351984E-002
  0.143607376603161       0.590519736767965      -0.530630606922873     
 -0.301213847103586      -0.341565745337125      -0.593156558444465     
  9.080098520053191E-002  0.757746936629157      -0.399562763939791     
 -0.303269642145989       0.410918642031252      -0.230949816963301     
  0.108293547806670      -0.979615646984139      -0.177360146843654     
 -0.619453944480375       0.718846107341262      -7.349734000375409E-002
  1.350876871765606E-002  0.274966929026132      -0.616496220880047     
  0.426358642049076      -0.188673607706183       3.569844022484114E-002
  0.120685614122901       6.898933856955734E-002  9.521970397249359E-002
  0.296414671598067       6.343312376963899E-002 -5.655017220716333E-002
 -0.237176396054882       0.200889219743169       0.339589689514302     
 -0.307808006753734      -0.815997511987553       0.329985350013921     
 -0.101313135087676       0.190700174911168      -3.403024604211235E-002
 -1.589623160535417E-002 -0.297751552222403      -0.170996006178548     
 -0.531251836047099       0.139256112091797       0.364108249359323     
 -7.773615114527647E-002 -0.615184231784486      -6.628827832818644E-002
  0.439840560335840      -0.299445658570392       0.611066276171170     
  1.752573596720603E-002  0.226954678026049       0.280464141218291     
  0.254984685064076       4.738547058786245E-002 -0.101659006520367     
  0.138735272797724       9.008700574239750E-002  1.563836476894391E-002
 -8.944263903197644E-002 -0.191838194718901      -0.126379703117946     
  9.676448958845087E-002  0.352121134753528      -0.434824116893448     
 -0.419495542667155      -0.354376688609155       0.406470171554048     
 -0.165932594948452      -0.376803261265334       0.150647143509572     
 -0.173528456066033       0.286772028078208       0.213694780241037     
  0.420815664880747      -0.100179240391073       0.976464481847034     
  2.206246174244536E-002  9.673297561601255E-002  0.350830660826225     
 -0.413995286917609      -0.202732375456643       0.213809283493895     
  1.217263516192040E-002 -0.313080807071900       0.255299752185820     
  0.292297794000467       0.770588176324326       0.111132996447977     
   1.10278215538636      -0.294412359934586      -0.411961158341820     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2250952149850       -13.2741743356822       -6.73255404500422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5090957747454       -19.9655166461740        2.41636813081090     
**************************************************
     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
--------------------------------------------------
  4.677990461049094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79403463504597       5.986361331504129E-002 -1.280663446856933E-002
  4.930511716621184E-002   7.88093361664043       7.845983783013277E-002
 -4.008182436228721E-002 -4.365601018604580E-002   7.71492962398454     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.89700173602268        7.62492478717271        2.17368246949266     
   5.92723986599305        7.55571781060733        1.99448329979878     
   1.92807220401596        3.63046946403946        2.08719340326969     
   1.78506965353534        7.24560074039084        5.99531882505809     
   5.82214997455610        3.68705128168530        2.06428567045689     
   5.49031220712691        7.24655876043222        5.90756660666818     
   1.55761537799156        3.41792624971952        5.92707253834204     
   5.53524091179268        3.29054515452188        5.89251142669250     
   3.72591876437815        1.53177160067576        3.98173119676681     
   7.61310911526026        1.57629751637769        3.92293622551675     
   3.72824730329035        5.46486273061383        3.96532960169696     
   7.68232584993877        5.53367809749350        4.02194434211850     
   3.70305647249060        1.50681294226600       0.110329828928094     
   7.65310803499864        1.52658638399325       6.585603553405187E-002
   3.77020379068457        5.45730658811161       0.153506108740186     
   7.62956676497542        5.47437979135048       0.145173227438832     
   3.87400352881789        1.08339507234338        2.11858074904001     
   3.47225058432861        7.37840608568810        4.43416521606073     
   1.78512249667871        1.79333615945943        3.75821908653410     
   7.40504995971713        1.85447110805209        2.05745296011706     
  9.446779447879534E-002   7.40082110455407        3.75080485874953     
   5.62687060621104        1.34669727993871        4.17921525389432     
   3.39440281942035        5.77002642351138        2.08268070320392     
   3.94454013392102        3.50523507022498        3.69329844865287     
   1.81439644210974        5.21276656711156        4.31580959918275     
  0.137393054699379        5.14803785084106        2.03847795415243     
   7.34129758584648        3.59089276046990        4.27524915788000     
   5.66793633197118        5.82497900004376        3.61890405835252     
   3.47475281640968        1.84698276331754        5.88734460889723     
   3.44534457090827        7.36744877809995        7.55831762210848     
   1.83379381586268        1.80694957712351       0.445075110434861     
  0.124409371825880        1.27284940903602        5.89243324915252     
  6.122556334310086E-002   7.41860060773901       0.439647700436006     
   5.61531934207007        1.27445145687897        7.56187545046086     
   4.20820323779584        5.24379322666675        5.94786825167526     
   3.99012371810911        3.53133839541745       0.513748828704954     
   1.75935640168062        5.22839885010920        7.52185352710715     
   7.42095904304303        5.82182903406623        5.87586346234773     
   7.34938768287747        3.53756040825132        7.57554866259569     
   5.67326832553953        5.75021562798872       0.488495415210174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.040617761704     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.993353472115850E-002 -7.913413337387998E-002 -0.367931518335748     
 -0.396390630552122       0.174712950450507       0.872684547880050     
  0.500277922926957      -0.365707994452894       9.506748873569720E-002
  -1.34711481417963       0.188071932435978      -7.689995192913569E-002
 -0.302385258343533       0.201413587009666       8.176052976067395E-002
  0.424336214065196       0.831190547400156      -0.215818871894697     
  1.821398673694818E-002 -0.427450863458386      -0.253918549234890     
  0.274829353625400      -0.180208105997604       0.226053404333992     
 -0.357621324933770      -0.232850333040766       2.976558296910185E-002
  6.580223145331236E-002 -2.796995323209107E-002   1.12394862316259     
  0.436999388235837       9.672006686735489E-002  0.570394248809913     
 -0.906987384706388       3.877516658726845E-003 -0.616171181973974     
  0.267362944019635       0.458694639022648       0.495097564463606     
 -0.247610269729332       0.793217543448912       0.186010569618428     
 -0.360381954921000       0.275202292303592       0.465728359463338     
  0.444868660522240       0.895473724622759      -0.574631384326331     
  0.287809845814056       0.276811394371499      -0.821547234331278     
  0.444882784983408       0.403656035571012      -0.745968921987205     
 -0.490485706155381       3.606388684927191E-002 -0.275340946408687     
 -8.462204893631038E-002 -0.272905120070592      -0.910008017759055     
  0.255316786862290       0.506482509321532      -0.174371830542313     
  0.762871839732770      -0.143884405345567       0.260848443276226     
 -0.131004586928987      -0.289699946159637      -0.421100199783082     
  0.435330753898408       0.209815635112936      -0.155726820237082     
  0.180345490934748      -7.654129034512984E-002  8.676715520227173E-002
 -0.367840272424583       0.121889653384436       0.832149506586770     
  0.171212754285282      -0.592519585820871      -0.203873890700805     
  0.145013651709096      -0.451687867836087       0.252182625781524     
 -6.450079595715624E-002  9.809585433980310E-002  0.303198037168500     
  0.651867229078617       0.523077846139504       0.356625559256965     
 -0.498560551808240      -0.325912273690868      -0.504151810191684     
 -0.122682452545108       8.805344782567616E-002  0.284589376764023     
  0.293691771269514      -6.539777068109603E-002  0.128876954926822     
  8.021455578808172E-002 -0.251899394756446      -7.609177289899607E-002
 -0.754579830301979      -0.423060418480625      -4.709015523901855E-002
 -8.755312880485300E-002 -0.465739328657235      -0.272473950638012     
  0.129067581531734      -0.464306881304232       0.120220957611463     
 -0.227656492303459      -0.278542711031557       0.529145610887152     
 -4.466661026836338E-003 -0.534042337636985      -0.232498172880117     
  0.519703053072064      -0.242021581337715      -0.354453855195300     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3374786961627       -4.22438442447237      -1.004967141356739E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.97189277086711       -10.0185491994458        13.7950920626203     
**************************************************
     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
--------------------------------------------------
  4.677990461049094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80947800696008       0.142053984747094       1.105667260078650E-002
  4.924473203541133E-002   7.88028588744191       8.937130035306892E-002
 -3.965938950249553E-002 -4.319590586612906E-002   7.63361957222025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.89053812516176        7.67944015495717        2.14513061153756     
   5.91808956644441        7.60359534110456        2.11097681746915     
   1.95621328463150        3.65609737935543        1.97790172533753     
   1.66408496825249        7.35469859729436        5.90477839352680     
   5.74889471363015        3.70814972466545        2.14422476931498     
   5.56997871735704        7.36211578157776        5.94128551981154     
   1.49949325305179        3.42075776056693        5.83539207497470     
   5.56413230919956        3.36680500096287        5.88000406789082     
   3.70196718522004        1.59734104890342        3.92441414026074     
   7.61604989810110        1.62770884756260        3.95190969840700     
   3.74451643138613        5.54787598509347        4.00804961844040     
   7.58091105769237        5.55447653802614        3.97163812391327     
   3.74224888350929        1.60636945124749       0.112514465243501     
   7.62713773865338        1.68392555677117       0.136862581737849     
   3.74729766661887        5.55368833124266       0.161091718210226     
   7.68104283169757        5.60623437976456       0.182125803460963     
   4.06235613187842        1.45495890724298        2.04033372521543     
   3.47686826447692        7.50253357135239        4.22477817274069     
   1.75070065735062        1.77962795128137        3.59954093472559     
   7.13413779993303        1.78925000407723        2.08097731288203     
  0.119337765570705        7.39598308413677        3.80602626581299     
   5.58804856881495        1.26259487377030        4.35036152392831     
   3.46857923028238        5.73388177596532        2.12308135929392     
   3.94220668548696        3.53311973639499        3.71540156269017     
   1.73583054086370        5.32391675775288        4.19810981269161     
   7.81775499449477        5.29578688448763        2.04108637980040     
   7.39005298767339        3.54870858354160        4.20661951674948     
   5.65508954378787        5.71989512576293        3.80676480465949     
   3.43198807254076        1.89212938499441        5.85656141198726     
   3.45795837817120        7.46113889402898        7.56781979818450     
   1.77525017350769        1.82448191503467       0.384120607487742     
  2.062125382952672E-002   1.25884760562327        5.87370950921965     
  0.238712335557458        7.46254052835172       0.416187874915002     
   5.65839215112026        1.25511907603629        7.45309675778109     
   3.85670731863203        5.30593195732230        5.90921406682037     
   4.03128434440918        3.61997063304156       0.397656054686157     
   1.73282070990320        5.10477241406019        7.56388841103537     
   7.41408848169682        5.80147895624606        5.84694850284596     
   7.30114337475993        3.60437281611069        7.48722442657526     
   5.68711929358554        5.90735960129859       0.451087410142577     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.021031991513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.627895105757063      -0.375274776131613      -0.250472201603599     
 -0.590386203426372       2.234382951140672E-002  0.185987173001048     
  0.392949141612404       0.132228871333436       0.668878947020754     
  0.489449998404913      -0.775885050547131       0.201719576635902     
 -0.498471052206631       0.259296796404760      -0.896646332661088     
 -0.561128471617323       1.806593807796601E-002 -0.129409762498693     
  0.642663189706912       0.300881701344170      -0.262182458811082     
 -0.708679691699877      -1.524097430145312E-002  0.124754216832088     
  3.813936614958002E-002 -0.295030717380050       0.334985409845638     
 -0.666722107276419      -0.547864445521566       0.266610397412501     
  -1.08291127206692      -0.480044726103780       5.457696854121282E-002
   1.22685073956536       0.329485015745730      -1.858693537765401E-002
  0.248552763952418       0.112078069881888       9.371798630062225E-002
 -0.309502314363965      -0.254286445640704       6.433551593571468E-002
 -0.228817916928938       7.839328848355294E-002  0.234429789509296     
 -0.560413763941587      -4.216715028183791E-002 -0.472378682900079     
 -0.262174336339343      -0.630809908753936      -0.196812955509425     
 -3.075410968936102E-002  0.176676741930438       7.020503675919672E-002
 -0.516004414751652       3.085836278945065E-002 -2.239331971763246E-002
   1.00573734652587       8.074184486197133E-002 -0.549514461669917     
 -0.436786912203214       0.482238233553724      -0.407343360397510     
  0.975918113265599       0.619591151538006      -0.451568531763569     
 -4.913774395897076E-004  0.169253307065885      -0.808795190506309     
  5.062817232298404E-002  0.454238472825776       0.121026444401622     
  0.156637236791410      -0.522776511370194       0.180887116882615     
 -0.104675965389085       6.878690691242959E-002  0.734062070098121     
 -0.406359220122480       0.240778821608683       3.369732507873159E-002
  0.225034346852829       0.198700359767881      -0.360433954379899     
 -0.269798789035087      -0.175793641563317      -0.109216454936039     
 -0.149889841961267       0.421166414621771       7.121426491600519E-002
 -0.208254717734612       0.320166892405476       0.231961936165387     
  0.446477328718323       0.363326233460126      -0.350047691910416     
 -0.409932768367547      -0.380149256677330       0.275762234628350     
 -0.259585577218525       0.348672520348991       0.291629446017731     
  0.754229797555040      -0.104515587845185       3.448443697595321E-002
  0.190587553628026      -0.568894632060857       0.124896060885014     
 -3.107657903989591E-002  0.235834578132747       6.129884909833044E-002
  0.187985566887496       7.988115820639891E-002  0.857447158330603     
  0.105071156016688      -0.224603392114408       0.280453558624633     
  0.522646570377732      -0.150210599143756      -0.312439364591063     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.64812029462765       -1.53262781373597        15.5683742995307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7370905150972       -11.4335121578047        14.1756922159546     
**************************************************
     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
--------------------------------------------------
  4.677990461049094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84802794044578       0.144535043425559       9.331036453517960E-003
  4.936474663068189E-002   7.88017816641208       6.597946401697141E-002
 -3.953335034508176E-002 -4.305862751546544E-002   7.60935961786928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.94160813441008        7.65163490663640        2.05325912151000     
   5.87240243504924        7.60752092921785        2.13027011104951     
   1.98907995316351        3.66595441387611        1.93744494935460     
   1.63851127843725        7.34030168988302        5.85556214668098     
   5.73764809494439        3.70017803889418        2.09632530586332     
   5.59205044603204        7.42728662568340        5.92169660953512     
   1.53569912121795        3.42161027996265        5.78434861098798     
   5.55506693041680        3.39590442091955        5.88262779342158     
   3.70460075359243        1.53778138305077        3.92668247240025     
   7.58744002028427        1.64165020171012        3.90405833673066     
   3.62724213840515        5.52325557174843        3.94084062372426     
   7.67227093569124        5.59751697636783        4.00019567691615     
   3.73614026567393        1.58883303150937       9.461338996237073E-002
   7.65166697227948        1.69463770704921       0.170437091286382     
   3.77916654321052        5.60408709657980       0.140230813687744     
   7.67054477130022        5.60771343873552       0.220929593783500     
   3.96076470686061        1.22761067543298        2.05172073867469     
   3.40877313248818        7.47533557590109        4.22045554767067     
   1.74328397522523        1.81582976344185        3.57255349927617     
   7.36816098430131        1.84077862776993        2.02690056219037     
  4.922366889652949E-002   7.39684298410492        3.70414441031320     
   5.67085375652805        1.40073695197932        4.19930905687274     
   3.53551829420894        5.82976147978904        2.03090291591468     
   3.94626558954443        3.57002433237022        3.72135695688767     
   1.77805660823469        5.13694892906962        4.15159297956884     
   7.81346282034469        5.30632237744454        2.09135288588375     
   7.23180850452700        3.67429359346636        4.24706908219162     
   5.69485453905812        5.91187400248921        3.75451063068066     
   3.38899900058167        1.77934472576012        5.78387436374328     
   3.32385005485039        7.49194394723733        7.53649054102116     
   1.77022128573498        1.88887661515410       0.441129467320745     
  0.194660573560456        1.42584253615439        5.79105620855617     
  7.301253407640533E-002   7.40253363116924       0.454819715277605     
   5.65244115032137        1.32531241798489        7.40325172818813     
   4.08291011272248        5.37113321721904        5.83126728925505     
   4.10786628893823        3.58908281464541       0.369097300385351     
   1.79535491870168        5.18765548830576        7.53041382892574     
   7.54807442368222        5.92420051994661        5.86965943308191     
   7.33498804021970        3.60742613580042        7.55334336462608     
   5.71887447808809        5.93936819124649       0.342728432188000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.995117640690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.696195964081763       0.282265889792460      -4.738026499629593E-002
  0.432238941390274      -0.398918506182294      -1.061195141675749E-002
 -0.223251587678427       4.161791668895295E-002  0.764589374237939     
  0.299146147047143      -0.153224662728997       0.229606121678489     
  0.507862195568068       0.611456366849528       6.911390278233479E-002
 -0.345316167670920      -0.660494911700191      -0.663975969738370     
  0.164634956462092       8.130354170432816E-002  1.098733365558434E-002
 -0.325205811008532       0.252255703658807      -5.232172688344521E-003
 -0.594177575410502       0.494995832372974       0.103979415711764     
  0.799112222789758       0.553586679518690       0.238734645844575     
   1.95234502678852       0.608122984150903       0.369299692509242     
 -0.941901928114501      -0.115199935413448      -0.681848455661090     
 -0.376792036546873       4.648275267524475E-002  0.136426138774907     
  0.269912170238334      -0.198087769935895      -0.280960337484917     
  9.753815667368106E-002 -0.390920532466682      -0.331097151008819     
  0.242744120801594       0.199581311804754      -0.658285953236648     
  8.921063102899505E-002  0.691524823939717      -0.655228880153179     
 -1.699159481171562E-002 -0.109522895781008      -6.377690103620774E-002
 -0.329485959114922       5.352578401319252E-002 -5.967866597103660E-003
 -0.624811005926131       0.107173805404913      -0.155544800090490     
  0.517561113382822       0.566573845349117       0.116870247809730     
  7.813929066563581E-002 -0.143666237525518       0.194895734616079     
 -0.151179857410291      -0.578405946232896       0.116516886652311     
  0.241943891879951      -0.413937518801414      -0.328492078223512     
 -0.393257272772841       0.236811074577413       9.100066798414785E-002
  0.132696944564374      -0.290937823289108       0.106741797612319     
  0.721078943853373      -0.603935585234660      -0.317546389085880     
 -0.224740327937645      -0.243785569629271      -0.130476770176891     
  0.294498828695380       0.338963054547007       0.577023733164271     
  0.429445852800857       0.252953246488444      -0.106543262820605     
  0.223669922034318      -0.289184737469268      -0.448111605563073     
 -0.770425125822445      -0.676122664767160       0.670209387714087     
  0.163930460936173       0.762118480225184      -0.149870660631712     
 -7.614474495483291E-002  2.380314367824763E-002  0.274735517205114     
 -0.626888155423078      -0.279467929711743       0.448486468194669     
 -0.359427235947342      -0.239214879179617       0.194717663344845     
 -0.329939905704455      -0.173377902526438       4.675856772646037E-002
 -0.271515661251737      -0.213584651918384       0.344390215100510     
  3.210963124139953E-002  4.212860848923742E-002 -0.264926474314309     
 -7.232634593144749E-003 -8.821242806426721E-002  0.198370583600334     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.53399404647369        2.05181760627352        22.0334599352496     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0257796364296       -8.80673851568537        11.0566361120445     
**************************************************
     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
--------------------------------------------------
  4.453928743742090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72856595097946       5.045729217876823E-002  5.218609712990783E-002
  4.929591750696539E-002   7.87630175539312       7.458044572861862E-002
 -3.998088055006115E-002 -4.354606498837115E-002   7.69550000916264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.74818435661097        7.74361527202311        2.16400937414469     
   5.71008394282116        7.54924532956288        2.20787400042914     
   1.68864304191209        3.72677742119856        2.06672720296742     
   1.60891645914362        7.40552606128848        5.97183342711820     
   5.51930813208870        3.59724177207051        2.21879804650049     
   5.33556360018031        7.46908168098913        6.05566977698161     
   1.36267743906859        3.63945217653794        5.87677382702944     
   5.28372661225795        3.47552230565859        5.97728628139379     
   3.53681228002927        1.58229261851397        4.01039190917365     
   7.41246981660393        1.66688173302692        4.04563609853860     
   3.51037622995920        5.61900213228267        3.99366740385448     
   7.37848715726696        5.59622765826457        4.06367776290508     
   3.47155428805563        1.66739364407494       0.194503614918116     
   7.41239242622527        1.75185043755494       0.155221822959552     
   3.57124946515989        5.61432369147034       0.232226258640208     
   7.41215848798736        5.61167870531290       0.248452821885838     
   3.78188954430273        1.30087411587459        2.07274094994337     
   3.28201256877099        7.53903475590037        4.36127907422435     
   1.59236261360517        1.82818339351827        3.70149767347536     
   7.07336146645630        1.98995758298994        2.09999572660176     
   7.57177525056201        7.60710037134168        3.75816979623810     
   5.42419327901162        1.46651867227812        4.26629566088517     
   3.37383665801862        5.94938684082877        2.15470398678719     
   3.67106544737157        3.65346172059823        3.69833871934043     
   1.56005596428845        5.39648558991629        4.13592246099406     
   7.42393765362062        5.28962518989209        2.14984689556127     
   7.09251159353677        3.66108514982728        4.36819196306728     
   5.38955645499531        5.85614311996456        4.00187986669101     
   3.15566745641732        1.98278111927308        5.93323630719251     
   3.24024885661995        7.50166213350699        7.58263403013465     
   1.55247687678788        1.96809845341599       0.446165031561739     
   7.66947180610511        1.52378747416128        5.96410028770341     
   7.66143690011679        7.57979028679067       0.556220748027203     
   5.36527639957540        1.45213300379454        7.54009611986710     
   3.68515327764249        5.30682863578827        6.01239677475888     
   3.77913149179144        3.62109776363761       0.534645011383892     
   1.62320466618269        5.29624337651450       0.101910069570903     
   7.29674944966123        6.00052147708194        6.01410697830982     
   7.11949148508408        3.70038198745934        7.58303484397434     
   5.43055101781647        5.97664337993618       0.347666622372163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.022864074352     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.329916937586709      -0.261045208882805      -0.488736757604685     
 -0.345076234372573       0.177435390796284      -0.316404636441737     
  0.362810273699342       0.127812119915552       0.198208630429881     
  -1.04649930536122       0.231081364505829       0.332941189628716     
 -0.718521982949226       0.960780387058904      -0.679195023600176     
  6.942798076732334E-002 -9.875603570069674E-002 -0.206786599555279     
  0.451693154744409      -0.299145793312074       0.301774004351641     
 -0.268811823868766       4.675213530560875E-002  0.341848682891313     
  -1.01452823334054        1.31713400776367      -3.718585998226172E-004
 -0.578396957638156       0.233270162739634       8.166278355681054E-002
 -8.731053453852164E-002 -0.338073239548287        1.17821030590597     
 -0.746901998574437       0.720366395963226       0.253476491294263     
  0.301420473381393       0.254093768713064      -0.681568520398067     
 -0.796132940877760      -0.311084536537347       0.102399326097720     
 -0.633507211688639      -0.210466334804947       0.180039564009131     
 -0.252904112911308       0.926483151538911      -0.154161958944148     
  1.374296575313865E-002 -7.107334361678880E-002  0.577541184920755     
  0.248085445101743       0.185577141577121      -0.165671622773297     
 -0.204215738103159      -3.634977778308495E-004 -0.148099184983282     
  0.652998091814441      -0.991543191030930      -0.132595544832884     
  0.437233868084076      -7.913629843161123E-002  8.334030018589822E-002
  0.600710505054260       7.976159403340712E-002  0.289077262568516     
  7.661972088336884E-002 -5.702379818174605E-002 -0.753669680428473     
  0.160239197801413      -0.574726994311259       0.236521697674329     
  0.221723734809121      -8.148832610034576E-002  0.223759234300177     
  0.106799896983532      -0.131107848216458       0.413744310234501     
  0.342661504810858      -0.310110837084737      -0.139146202074139     
  0.982529081019282      -0.145583619717185      -0.325520541801961     
  0.455385005236588      -0.319147760770810      -0.244547608526989     
  9.425186803744018E-002  0.855874346082216       0.244016627080125     
  0.476950381276127      -0.212085958609445       9.124289127468113E-002
  0.181609696607486      -0.507546058439721       0.147524385308455     
  5.744627895483009E-002  0.535958718719251       0.178838492365460     
  0.325517732714061      -0.157880676479560       8.699733100927017E-002
 -0.345487339186391      -6.233819545228855E-002 -0.406495046765642     
  4.027150693869055E-002 -6.261933097749810E-002  9.448518847091948E-002
 -0.159161714542979      -2.569289362162187E-002 -0.310733581419570     
  0.121090181668841      -0.397226731349883      -0.372891791355421     
 -8.709451326653132E-002 -0.700684538478219      -0.195350521012478     
  0.843611433697083      -0.247412115594122       8.136468026464888E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2625677594551        4.38309184028600        13.4052110075743     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.43597421380118       -7.75770695004289        9.10886383801028     
**************************************************
     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
--------------------------------------------------
  4.453928743742090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79972704533650      -2.993611633785209E-002  4.599448970698231E-002
  4.905196593590343E-002   7.77223816911867      -5.355372196208720E-003
 -4.021042613142226E-002 -4.379607966200442E-002   7.73968282852453     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64320982341792        7.57886888969643        2.09256552176063     
   5.61800706137971        7.63330905190505        2.08667115456118     
   1.81351684458796        3.61951068283562        2.07662790482741     
   1.37476093063722        7.13751842568855        5.94718356274046     
   5.58465788862427        3.85650014067977        2.07848933300803     
   5.31916058767245        7.37758867498227        5.85969640298437     
   1.40707688351520        3.36556064051908        5.99359490757543     
   5.33485772235403        3.37145631568121        5.94532729301423     
   3.41908500736487        1.56907124001454        3.97336890722691     
   7.35321597554882        1.62953305970680        4.01610014380961     
   3.54792648251401        5.44839817171126        4.05009712630499     
   7.41427506579378        5.47335571097518        4.03299155536390     
   3.46960730950507        1.60364521705174       7.717413688637262E-002
   7.40985037675415        1.60504903477083       0.120677798519104     
   3.50857798533224        5.53249772213447       7.883879895271041E-002
   7.38030178469440        5.54040567598267       0.222726462484721     
   3.53176314916195        1.31164931668582        2.03019079865818     
   3.23507459641213        7.39676787036852        4.32949952228737     
   1.48914719154003        1.95328342015698        3.74878424189993     
   7.05608641415880        2.00088029835275        2.07157896925967     
   7.61860412247297        7.45707960857859        3.76020995139852     
   5.37309710339287        1.29946419385967        4.21851129541402     
   3.10301234944400        5.71096091467881        2.11431267414539     
   3.80949494576222        3.55657906780597        3.67805112005504     
   1.54045881039698        5.19024389975845        4.32423493413982     
   7.71415911347392        5.18181070648709        2.12107589964496     
   7.16505714100443        3.56221996771552        4.29645928986533     
   5.49443239710480        5.78025421747843        3.77964630622909     
   3.36461057926841        1.97876584391661        5.87659432382482     
   3.23133675710623        7.38068920718733        7.48129920535653     
   1.53783736805734        1.89839962307050       0.292204809811547     
   7.45944296847244        1.30199914283429        5.94419547320455     
   7.64249253596817        7.46568335228066       0.483559514340578     
   5.36578304691485        1.29296156376936        7.71993040292412     
   3.78002418865316        5.12415790064272        5.98476290746029     
   3.89774130738347        3.53995224447838       0.440153016390299     
   1.49301017185981        5.18389672362601        7.55346355210831     
   7.13313495453264        5.83176775461766        5.96639733009887     
   7.14839239047592        3.51019296479035        7.61468158655383     
   5.43652023499070        5.92996812176413       0.453911159064635     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.871149110164     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170343427960737      -0.291515826033381      -0.164597759646541     
 -0.215804849073235       0.344395053852980       5.950159973608535E-002
 -0.532356544949269       0.238031207462703      -9.639327185738993E-002
  0.453021210269771       0.718136002859867       9.741550807355412E-002
 -9.648687822769744E-003 -0.597555891242391      -0.350100749053062     
 -0.206825053655956      -1.863007454026610E-002  0.671489909653980     
 -0.489600405729048       0.573451274752793      -0.835313159920328     
  0.759550915966615      -0.259489524349896       0.248853268286983     
  0.556118283733136       0.669388193511818       0.124402343925707     
 -0.259030351365152       0.111671233232374      -0.226564591731824     
 -0.878466891728711       0.300131444386534      -0.193669887428821     
  0.146424381904695      -1.627063284459184E-002 -5.593300611713452E-002
  0.591075816780626       1.967355670477094E-002  0.420723944872008     
  -1.23480502443140       0.687801959226750       0.507516997248794     
  0.296689136310433      -0.383648235227000       0.902752019289981     
  0.355470490427456      -0.427599042323444      -0.750400435121113     
  0.286951688445033      -0.330757946670730       0.507766848149870     
 -0.285582954858858       4.345876990047833E-002 -0.180770663140584     
  0.145975030839390      -0.492304570558573       0.194249906181805     
  0.699297315518207       -1.06971286368608       5.347885288039056E-002
  0.497416549312260      -1.542316338180703E-002 -0.252566267867790     
  0.203122936289778       0.286684444663166      -0.181977605142188     
  0.587566676475121       0.155556638691108      -0.729383525184951     
 -0.226384931866209      -0.191294671138999       0.259159564354947     
  0.439640721185157       0.141016134575556       0.264290626691096     
 -0.223769942734127       0.320245169600119       0.115842516141195     
 -0.611088949671686      -0.283875771743571       0.356161629909887     
 -0.647136364694738      -0.101063822877773      -0.369399817009009     
 -0.426863798713849      -0.500666828824121       0.208098038799266     
 -0.285614373197486       0.453028872701995       7.787602844798111E-002
  0.267198358851639      -6.446312401175353E-002 -0.122359573124994     
  0.718257268056132      -7.267932180349487E-002  0.348086771714084     
  0.438647407563014      -0.329054918688951       0.211489428359107     
  0.130213010320025      -0.168547933337489      -0.470455226373835     
 -7.766132271599549E-002  0.544572520737650      -0.470294669477829     
 -0.732780268182519       0.322767947855381      -0.127443848962939     
  0.175850027614860       0.340110366990086       0.205826416813084     
  1.180022030604531E-002 -0.462113411906119       0.130435284096646     
 -0.362577034437861       0.621832130812943      -0.264867817862587     
  0.119968077401046      -0.812521444445929      -0.124229812572179     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.7933906187341        25.1227239041939        1.89708812103200     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.72423288156317       -2.71552015267964        11.4738622002610     
**************************************************
     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
--------------------------------------------------
  4.453928743742090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89269380238430       4.361389516968001E-002  6.536965704282995E-002
  4.774423417579135E-002   7.68046266638950       0.135903127822044     
 -4.016126654392622E-002 -4.374253640380339E-002   7.73022061554681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.55080857510022       4.265225783301650E-002   1.75014652229664     
   5.56478745986704        7.60104143156681        1.92065642318394     
   1.64761975548773        3.83194512758931        1.89009145539729     
   1.39758298393313        7.20570813341773        5.67400184798351     
   5.59525573651517        3.85411277979130        1.88531654204655     
   5.26425775816438        7.45054691648635        5.86300958099425     
   1.30119330400914        3.52495739321048        5.71728313173670     
   5.37041203435977        3.72540785213992        5.78563837124148     
   3.50064973622394        1.78467678479852        3.79420908433315     
   7.42009517274442        1.72897775015040        3.80041395766262     
   3.54344582035243        5.58491902234741        3.82603779430782     
   7.37532345233192        5.55654753573762        3.87036969240896     
   3.44369280077574        1.80667859896579        7.69122253853742     
   7.36197266112987        1.71735329712898        7.69585954039867     
   3.49867034019324        5.57585740321482        7.72915914848478     
   7.50082937445971        5.59768716508919        7.77370144719994     
   3.65327218417610        1.37995283018685        1.85290171149191     
   3.26442270047262        7.48783376953927        4.27584013174074     
   1.49684248735370        2.02080767563033        3.56426208018946     
   7.21978263941184        1.92674079390545        1.89416508391868     
   7.81975974152847        7.52089569274726        3.61117809936099     
   5.45492088484387        1.48445228027258        3.97735747584041     
   3.22223759450403        5.90180515920499        1.93071267331201     
   3.78010747952122        3.65621621106389        3.48559608751422     
   1.53413418238511        5.26786540105120        4.02575103827578     
   7.66179863412808        5.28061956416420        1.96706345703667     
   7.13723614565731        3.65108009384621        4.12747159837793     
   5.47966986682849        5.82519062937486        3.58277141761907     
   3.35617456067798        2.10822566122525        5.78136534888145     
   3.15659752912503        7.58983316718206        7.45365952626534     
   1.50879120477788        1.97992738840476       0.225232583411475     
   7.72763045711032        1.50693918701108        5.76945936753539     
   7.67582428836794        7.49078274445579       0.286528994680873     
   5.40367419421000        1.55445376222860        7.47617036438474     
   3.75010507190426        5.34897653041080        5.72979138518499     
   3.77711701242249        3.77427517243737       0.293894082713588     
   1.53011812762569        5.20268964431437        7.41402723811895     
   7.24520456453517        5.76354005913661        5.77733143801133     
   7.20838292845130        3.67465286766767        7.46721182474493     
   5.47616633860404        5.83811468045626       0.258930332378462     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.821068850106     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.229123472804773       5.001294290307777E-002 -6.211895029596898E-002
  0.348319356724361       0.250047770621893       0.517273010985532     
  0.499613667941010      -0.667259397078377       0.112598543932358     
  0.237519217156841       0.569113314300706       0.758854580859315     
 -2.962563315889928E-002 -0.705144896813872      -0.101669982820822     
 -2.518387691645009E-002  0.618544672871149      -0.171296831219974     
  0.186166316971209      -0.512232213976413      -0.223503625426997     
  0.301003310629625       -1.40827743735955       0.224548101863295     
 -0.169910573993769      -0.679101697009166       0.392895595928407     
  0.118145484284656       0.230852546773035       0.423148037429909     
 -0.911710598645732      -9.615297833293240E-002 -0.304511662994063     
   1.49477537353216       0.440341252969234      -0.195608463198245     
 -0.179801759147923      -0.435395752151799      -0.408269180067859     
  0.917225639228692       0.170219264623674      -0.107364738378795     
  -1.11459039068603       0.836785194899178      -0.101326870706972     
 -0.839976749503125      -0.954387614128596      -0.486674884821580     
 -4.690792814414623E-002  0.485276537193965       0.587464640550172     
  0.315798188475219       0.301697302715092      -0.578571533601502     
  0.206440109562926      -4.978324684632588E-002 -0.175426822002114     
 -0.517733222081517       0.371450178017275      -0.495419539764069     
 -0.644961938607358      -0.445701395661832       0.548650381109222     
  0.145278549587088      -0.269276468078404       0.271587660676228     
  0.225314076797960       2.649198819526450E-002 -0.570858805297736     
  0.227467784873786       0.642601833612146       2.692454505146069E-002
 -2.809289419086623E-002  2.163929635361160E-002  0.290524034216653     
 -0.248712557659115       0.398542003190059      -4.106569246012638E-002
 -0.305148244009278      -4.924823672044498E-002 -0.172069429898603     
 -0.280959677169551       3.365602789371541E-002  0.127302375611660     
 -0.191003891499507       0.372961650325265      -0.879107315791033     
  0.408674653121258       -1.13189434644834      -0.282653151353201     
  0.115062493126834       0.552148226672979      -0.195349289507815     
 -0.433741783407970      -9.615857500002764E-002  4.798294399428470E-002
 -7.442773914817258E-002  0.362288025278169       6.967709152013819E-002
  9.778873758020896E-002 -0.402780654557961      -0.115588086709366     
  3.508011635010497E-002  0.291040974705298       0.977582356927853     
  3.033530427875931E-002 -0.828760900756148       0.130313455424116     
  4.620539162673706E-002  0.698995536285781       0.278936202781040     
 -0.389991004590188       0.679253972261538       0.146302023287354     
 -0.258652243216247       6.606455501425676E-002 -8.188122888663188E-002
  0.509280898785651       0.245501006010133      -0.154378908241239     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.80297864783683        37.8554102410051        2.15527704425969     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.04144306851792       -18.2567872548917        3.96670308835758     
**************************************************
     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
--------------------------------------------------
  4.453928743742090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88641055068142       2.699251723349909E-002  6.539158097386510E-002
  4.784669774102410E-002   7.67961722767545       0.115011024371778     
 -3.992672619082947E-002 -4.348708156344195E-002   7.68507640499999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.53412806387550       4.132922136577730E-002   1.76421716959077     
   5.56978987302814        7.61015333519795        1.86479152881890     
   1.64422580121224        3.85755054496503        1.89934545672197     
   1.38633004459796        7.19337019917873        5.63222521056907     
   5.56172831508944        3.82816307131386        1.86805683685371     
   5.29305155896366        7.45723908861682        5.81920111849332     
   1.30448716380558        3.49138921029425        5.68757495144537     
   5.34771540387562        3.67142319967577        5.77694578980940     
   3.50678371840086        1.76072882456481        3.77036149477597     
   7.41932305277983        1.72651219144783        3.74255797547751     
   3.51306858379008        5.57534919151969        3.80545253381678     
   7.42974981422922        5.52647318386683        3.80897571182386     
   3.43185054209006        1.77233293044391        7.59749124567305     
   7.37816940268352        1.71619105960918        7.60437361675221     
   3.42391320345408        5.66541240373001        7.66820454649066     
   7.44632291476446        5.56837078813070        7.68056510197919     
   3.63909060188997        1.47100506481077        1.84916250000271     
   3.31867535417799        7.51299078670887        4.14325711084136     
   1.55272426580086        1.95719182684829        3.45046301081315     
   7.12446760132148        1.96972463168836        1.83154383260579     
   7.67639915203560        7.44550240675690        3.60446678287632     
   5.44104727363526        1.42848046308683        3.98435077538466     
   3.25272681322742        5.89919295335406        1.90112096477529     
   3.80547660904136        3.71410678854562        3.55421019417341     
   1.51827086757497        5.23304781307443        4.02221879244099     
   7.71057878288385        5.35454387333065        1.89611364914308     
   7.15844477459505        3.62362339913736        3.99670761739443     
   5.49000991775149        5.77062936099193        3.60917896549999     
   3.38554278596771        2.20174898463303        5.66641076842022     
   3.22722903574733        7.48578292246455        7.43800852854775     
   1.50130576120910        2.02056699587359       9.216302725711031E-002
   7.67696810095540        1.52836569935892        5.66045110547276     
   7.67241001936383        7.50734518036687       0.182711671991614     
   5.42678622594973        1.48676098455644        7.41149258081213     
   3.73687311825437        5.43739070693579        5.80226864886504     
   3.77042260348232        3.69690758676154       0.268448313446756     
   1.50689476932991        5.39619869284223        7.34981480946971     
   7.14649827240787        5.77577028043254        5.76817031954443     
   7.18127864934511        3.65200732054442        7.46147489086247     
   5.48287612734272        5.89994285343594       0.230477863367626     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.966959945537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.163393472858373       3.570662707928800E-002 -0.334186038874883     
  3.881116998918269E-002 -1.464918368210002E-002  0.985573250517653     
  0.606036050735386      -0.803761032656178      -0.377824137511521     
  0.230859936640083       0.591763001181653       0.608162483858772     
 -0.185414885328804      -3.453919046955156E-002  1.895555408972386E-002
  0.215043366618246      -6.523489834544748E-002 -0.569088117799753     
  0.228612297533130      -5.600379461497538E-004  1.669768157291968E-002
  0.158661781738392      -0.321188382323447      -0.248297806269646     
  2.021575557363908E-003  0.226512341523319      -0.204224195281940     
 -0.407014430511095      -0.103909076749666       0.220546467095646     
  0.202260145461193       0.523379887461855       0.305777936932844     
 -0.287832478724990       0.354770132922469       0.242748713133311     
  0.117431983918583      -0.127024058849571      -1.755917924346215E-002
  0.180361347964784       9.841543132633454E-002 -5.465185590261956E-002
  0.858002279633526       -1.61641475611359       0.430831325750551     
 -0.511033142470073       0.183368569948844      -7.786636935901949E-002
  0.160445117833914      -0.106595464969254      -4.878683855452577E-002
 -0.607126589026495      -0.177903990892297       7.253222841492020E-002
 -0.677951444947672       0.109966634004313       0.135523679764172     
  0.302221227269426      -0.378049388711867      -7.753487360284765E-002
  0.512847375665004       0.565544277370989       1.408076843802380E-002
  0.490884539729146       0.341634237639614      -5.922603541193874E-003
 -0.388988098085476      -3.015555168804044E-002 -4.515884725220586E-002
 -9.151861747251376E-002 -0.364530725130740      -0.351896921158038     
  0.262630776067445       0.267980397950047       0.224495184145047     
 -0.228477296870528       3.848816549089753E-002  0.371422346722546     
 -0.109760500495418      -6.140484441209240E-003  0.219439320753549     
 -0.367188889283349       0.126800995867041      -0.339878756743361     
 -0.505975629025775      -0.639194575105488       0.222222371995434     
 -0.165146307468200        1.58924542245467      -0.403972415904611     
  0.286648931274517       0.192080677661686       0.285960408537415     
  8.915248195524138E-002 -0.148498592794441       0.443449465323170     
  0.198785017184205       0.225404982588492       0.426102049179693     
 -0.355629525122687       9.550182186163740E-002 -0.107916472429734     
 -5.216446128952811E-002 -0.318705963002502      -0.735813546348565     
 -0.206456365407671       0.445278637822693       7.377992377594342E-004
 -0.386471030136593      -0.623879746025451      -0.116642722666801     
  0.345229829474506       1.700615976953798E-002 -0.729734575509829     
 -8.695914724237980E-002  0.253778498576994      -0.413175339381318     
 -2.581302129014921E-002 -0.397722818794379       1.984996751614741E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.97360243789029        43.8241611834339        13.8267514717190     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.23589374898265       -16.9017907856387        5.30676401436922     
**************************************************
     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
--------------------------------------------------
  4.453928743742090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87846372148811       2.222449847460722E-002 -4.924418063125598E-002
  4.880646607947022E-002   7.76961858638404       3.902279650767612E-002
 -3.995328085201241E-002 -4.351600416250535E-002   7.69018763296876     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.60820766850885       0.125000836381802        1.69627651913161     
   5.62078470247062       8.480988798196805E-002   1.66147373437337     
   1.64554593420837        3.89606299705086        1.60848810145423     
   1.37164297561489        7.51268348892662        5.54065487662506     
   5.51926225909101        3.97797134133935        1.62891191286685     
   5.22449982340116        7.60351934445205        5.57557124831014     
   1.27645124476409        3.67099271273142        5.50751835413349     
   5.24548149661725        3.47773573375045        5.54762837122888     
   3.40177901278646        1.87955961568438        3.60409984952623     
   7.33600275625550        1.86878825355024        3.59981020792275     
   3.49548322968996        5.69279743138838        3.61004834686621     
   7.34969356016338        5.75029008114836        3.60391977351260     
   3.37177227810228        1.79697511064485        7.44012778620989     
   7.32606706038900        1.80549514897543        7.45857034704544     
   3.38071671470384        5.68163494077756        7.48059067823460     
   7.31039359948003        5.70950727175414        7.43879197770660     
   3.68688995358950        1.60182846811066        1.64857893221242     
   3.22798705895721        7.71817480108513        3.91415535836288     
   1.47329860568389        2.18040480073543        3.28245046687413     
   7.08131087872264        2.15528579702441        1.68441516915360     
   7.69541190304859        7.71788296653621        3.25438372437594     
   5.39165961453447        1.51026496361680        3.93040390956551     
   3.11488586710129        5.95932161242334        1.71806683681507     
   3.74837940588816        3.81025788169640        3.43885201386464     
   1.47310756311924        5.44872374728714        3.87831395697978     
   7.60638057020928        5.40473451691195        1.70671547827876     
   7.01222328314347        3.75074493022815        3.96501140855250     
   5.39601899274397        6.01217441792402        3.24144569966853     
   3.18984829719144        2.10468122663021        5.54818769745637     
   3.14478017008314        7.62458815850683        7.19466623986224     
   1.48347600537840        2.11664265363644       4.546359813346598E-002
   7.67225734049567        1.69014895746520        5.54448728203460     
   7.69787586423917        7.76264840684863       8.312125506310195E-002
   5.33273356890336        1.60114478367771        7.18879269927203     
   3.76767324122405        5.41395028636926        5.49003142139569     
   3.70030864479687        3.79872948195790       1.095763375879362E-002
   1.40028501974611        5.43381834955798        7.14827733976854     
   7.16142447508762        6.15284870190309        5.48566428603320     
   7.16436754348724        3.79466223718307        7.18653297859583     
   5.38430491805154        6.01764493406486       4.980206834265938E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.241648407959     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.854529442431950E-002 -0.236413913535522      -5.693885332237260E-002
 -0.416035676644203      -0.558145195370335       0.291649384060018     
 -0.279414023622278       0.309492135823578       0.578724716244259     
  0.210754402770408      -0.203032575907462       0.216706481936637     
 -0.230919279525328       0.212976467704692       0.226253825369483     
 -0.371911138738204      -0.908947074738627      -0.163470887759444     
  5.312136385078634E-002  0.168763524370599      -0.147453652366058     
  0.187302578868645       0.955487354474870       0.108437553977649     
  0.483152103388227      -0.211998991914049       5.869589954162709E-003
  0.351356300733534       0.215269050854716      -3.214501827395200E-002
 -0.576064094506990       0.354293277627636       0.230583492183080     
  0.235092137760215      -0.185949749587507      -0.187942565187812     
  3.767462384605409E-002  0.258520665183015       0.294843717910646     
  0.457442124171059        1.23479829654317      -0.325675485137952     
  0.363498827528359       0.363136894465919      -0.546578077395146     
  0.496393973380640       0.333180864821420       6.490520745573877E-003
  3.135360461219935E-003  1.978638355655587E-002  0.578467750778677     
 -0.381798889270563      -0.374699797541603      -0.139577983070944     
 -0.431341387970129      -0.218906056592689       0.243112828342212     
 -9.280249797697501E-002 -0.216602437547093      -0.282162247237152     
 -9.129678440545701E-003  0.110716982704840       0.372255825135510     
  0.107031877165430       0.298416774113028      -0.335790673491045     
  5.755730469085496E-002 -0.120821669796359      -0.633594073462768     
  9.200421180065631E-002 -0.667311527597190      -0.663708464682098     
 -0.143394574012120       0.151429698944117       0.290437797337438     
 -0.252690266036535       5.388894918410363E-002 -0.210203223394960     
  0.285781264996840       0.557363027461710      -0.498320328655882     
  0.388588405865075       0.102845923975949       5.900890311596844E-002
 -0.405293189109758      -0.164619749152407      -0.497603006383369     
 -2.026905866164951E-002  0.122540369758005      -9.216664589644676E-002
 -0.104212829842960      -0.175572983203505      -0.113437358792198     
 -8.614829643564952E-002 -0.706225226968815      -0.132570750116728     
 -0.297748559902537       -1.05522613491225      -3.381888327067958E-002
  0.357466760386618      -0.357220302059488       8.794900317563493E-002
 -0.198352210374013       0.582468872583800       0.957436546554400     
 -7.893019229020392E-003 -9.457917272785658E-002  0.222119111646408     
  0.231309277294239       0.259454525540961       0.233653834239934     
 -0.142647379312593      -0.256936816459344       0.209957276242679     
 -0.403333410332387       2.740806809537456E-003 -0.131311066203892     
  0.498664017326423       4.824628868040120E-002  1.697812519924087E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.10496567089201        20.3915818492934        7.75841825882186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.61509124337044       -10.3194364314729        15.8482031524108     
**************************************************
     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
--------------------------------------------------
  4.323079823562843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85529264511024       4.456717849323514E-002  6.467184277635254E-002
  4.933057958811655E-002   7.85340181913848       3.986769306492874E-002
 -4.004143993370907E-002 -4.361202458650542E-002   7.70715644920253     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.76314806255956       0.150242408831564        1.02191594774527     
   5.67389870422073       7.934529301612779E-002   1.11461063202232     
   1.56150165318880        3.92979018989105        1.02080747957601     
   1.36478796260540        7.52451671788635        4.93087139590869     
   5.44335121847418        4.14069039313411        1.08978863642865     
   5.34262535721931        7.74445840035500        4.92491670248129     
   1.28469370463844        3.73095571095200        4.92387727148042     
   5.32760640888312        3.72755047709012        4.99901767663796     
   3.46840173959995        1.95261342407025        2.94259952149749     
   7.35602651201021        1.94371211413633        3.04458930372088     
   3.46616006348613        5.84836971496016        2.99246095683988     
   7.36833140644218        5.85473688748005        3.05059894261114     
   3.43473002380053        1.86326805615952        6.76958394063799     
   7.34345821979884        1.92100778260586        6.89189963898611     
   3.44496269686541        5.86587532216454        6.81985052750725     
   7.38508399644518        5.91003572860738        6.94628744052492     
   3.63023152327124        1.71506585556041        1.04801301036403     
   3.18644826061891       2.847896188048724E-002   3.18792176515270     
   1.46143748526365        2.11639571274783        2.76023593795719     
   7.14318287887619        2.23364940289476        1.11943353074541     
   7.56695496824661        7.81644722359815        2.76531195077883     
   5.41046537795779        1.73808073250617        3.24062810355376     
   3.10755019170319        6.07375955279697        1.07081702307043     
   3.72666185776852        3.91359828959627        2.66451726460065     
   1.50075779330728        5.63952649482571        3.34957245205905     
   7.64189211115137        5.57190039497648        1.06431089696612     
   7.21750414946364        3.92378186707410        3.40685992507327     
   5.42661322241559        6.12207313989728        2.62086678107324     
   3.27429285968322        2.23371178016603        4.88326128839073     
   3.24970544160750        7.81999927297688        6.48037648831622     
   1.45308779725296        2.13441926368482        7.04621578961917     
   7.59795731091525        1.63790487294472        4.95152425321406     
   7.76671582024563        7.83881591382667        7.26166763870535     
   5.39627362816007        1.75307286844708        6.57774006218052     
   3.80142931126978        5.56901501708824        4.93782274778286     
   3.62946995492741        3.87645352188346        7.10565420912246     
   1.50948160279756        5.55822679543104        6.55153603450836     
   7.09615510712181        6.24034142548297        4.99977957807672     
   7.10334675122488        3.92470351315149        6.66346807556273     
   5.42297437795262        6.09656441533483        7.20608688421978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.082585609605     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.27987203653774       0.118799437605996       0.189720650626584     
 -6.624356590123179E-002  0.626373394124944      -0.307820267470451     
  0.493707509476607      -8.241103217960644E-003  0.179574405662990     
  0.447492030739892       0.791004520472297      -0.156024103766457     
  0.337038167304913      -0.567811289361592      -0.677634212569370     
 -0.821066485251368       0.563579505302319      -0.116698719872751     
  0.399859635061062      -0.179812992059131      -0.100851157580386     
 -6.775264176737709E-002 -0.137689453094052       6.382218819398783E-003
 -0.420723542913074       0.276861045425195       0.700203735052305     
  0.332057799795102      -3.099731692049533E-002 -0.261976000795477     
 -9.476415055603235E-002  0.151487814078126       0.154248039395092     
  0.425593213180667       0.335424533215431      -0.407126801160835     
 -2.361444227270919E-002   1.13319704218473       0.624583196444696     
  0.269741137831906       0.259108148169337       7.628607770183451E-002
  0.167900333229033      -0.776255226937460       0.303245958379902     
 -2.506297195542264E-002 -0.579794392102872      -0.696710939204006     
  0.467940824972014      -0.415059769702452      -0.364872425263184     
  0.147079627330995       -1.09962966451396       0.187267816700551     
  9.088970538819950E-002  0.323843343096828      -0.309684928409470     
 -0.195292917421040       0.214800655921993      -0.324725481667072     
  0.452952067528565       9.343450895965390E-002  3.551091307300090E-002
  0.141143434194897      -0.110073773071707       0.125292825860756     
  0.301936990362941      -0.160695803174394      -0.332937703176156     
 -0.471390190101586       0.144479515425866       0.520733584743042     
  6.129628221153324E-003 -0.206656402371182      -4.635301308996210E-002
 -4.456789714565363E-003 -2.163338617753629E-002   1.55353053359698     
 -0.433687063925956       8.760124035390948E-003 -0.220006246529256     
 -0.196636946331154      -0.233677715739903       0.515555624663296     
 -0.164228410200313       0.170349724637523      -0.274693958932844     
  1.475144193039791E-002 -0.338736715855083       0.219312167439075     
  9.915630886055057E-002  7.973767317621425E-002 -0.125963032600466     
 -4.023386702213281E-002  1.891555540654652E-002  0.434104039510356     
 -0.467923725546638      -0.251508556583383      -0.130670570393233     
 -8.921703160868351E-003 -0.703674658819291       3.883434446534991E-002
  2.484452956536892E-002  0.592818633494096      -0.209637480095453     
  0.160927744082063      -2.732292412230320E-002  0.170779790967191     
 -0.520250618588894       0.126313764050894      -8.543171231963999E-002
  0.407684567288719      -0.552206079202160      -0.335567990386306     
  0.189762165293713      -3.319588960404773E-002 -0.384078298289347     
 -7.713275110524866E-002  0.407110935283925      -0.154102042375340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4731993078574       -7.55721522473819       -13.2122584562363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.12608871120819       -8.09412642947541        10.1291542000306     
**************************************************
     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
--------------------------------------------------
  4.323079823562843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70874644624764      -2.053897956775444E-002  0.150446073614978     
  4.880070436188320E-002   7.84778526629783       0.135697181760011     
 -4.027029102428013E-002 -4.386128284004524E-002   7.75120559332234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.46614714330402       0.153546928841459        1.08775415187037     
   5.47727356077768        7.76139511431401        1.16745605860618     
   1.74038903890583        4.03440411364066        1.15523041418222     
   1.44160989708883        7.63917256966443        5.13402792240926     
   5.49357185918438        3.83078396023812        1.23028092605552     
   5.13237623561418        7.56232769177268        5.13075361896922     
   1.29457650211186        3.77319211079490        4.97712547746642     
   5.21472000085867        3.65108019210753        5.03067241894805     
   3.40209742954428        1.85560769052092        3.06696860479773     
   7.26531959646436        1.82902723657097        3.18677850956730     
   3.46495136844873        5.80006088154669        3.13638402635516     
   7.30574428589003        5.84529749521120        3.16016578604115     
   3.33454130984567        1.80915221190996        6.93455317147135     
   7.17736472133293        1.81282909118029        6.95086221705110     
   3.37228469195228        5.69042576850866        7.01689377506021     
   7.25275438430339        5.72962158279570        7.08832486834430     
   3.71962978501582        1.55314236963611        1.13374382380622     
   3.13615502698017        7.76316056312996        3.38356065048849     
   1.52189573302400        2.21137695802870        2.75875510465619     
   6.92597406316638        1.98266943410935        1.17766782111196     
   7.59321167822180        7.79929285712790        3.00970748274124     
   5.28338420280292        1.61848245831829        3.40372265984456     
   3.13244282830040        6.07322082930307        1.23927344436561     
   3.76825307904708        3.84181852202517        2.96283002397748     
   1.50678440365884        5.49167658509353        3.26576104705068     
   7.46064320499961        5.51677504504844        1.24084785104898     
   6.98760419553995        3.78814059582251        3.47730826218981     
   5.42712983982427        6.11156128989625        2.89372978687608     
   3.06783256507572        2.11042615590981        5.02598838881241     
   3.21265383729794        7.72882900276082        6.69844862124208     
   1.44697567140666        2.00062816133381        7.18976907367511     
   7.59736135028643        1.62900552846224        5.07063902103802     
   7.51008577261099        7.67539741931395        7.32748949440051     
   5.24513695366717        1.51615432468954        6.64001879422054     
   3.63056078292973        5.52575331807210        5.09730242853688     
   3.57030664916267        3.76994547766303        7.33796394322271     
   1.46626419547473        5.48088071671926        6.74391730083263     
   7.10638839814757        5.94799867436097        5.05793784740904     
   6.97956060481370        3.75952582006513        6.74899415184250     
   5.32133913496321        6.03000061218187        7.24703724580645     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.063868654288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.793442316018686      -8.586693523311342E-002 -0.181203793378356     
 -4.036305991717636E-002  0.328954813004337       0.553377852634453     
 -0.679822945472514      -0.601111101425018       0.193505404627822     
 -0.260617130372755      -0.165732894943998      -0.240920375257052     
 -5.584384916475700E-002  0.279476108855573      -0.182285309766452     
  0.575543524825557       0.220442037497168      -0.457762989093480     
 -1.633069968759752E-002 -0.106794577187811      -0.230624686818561     
 -1.608147948885881E-002 -0.233971381885139       0.427834179058486     
  0.122819122424567       1.160615471918356E-002  0.260418388362936     
 -0.275534441695473       0.410618250282247      -0.540869150294657     
 -0.451473744050118       0.185039696425380      -6.532812539978214E-002
  0.211084628343526      -0.929471973599293       0.407336360935536     
  0.366337410985909       0.141331164938279       1.361151165691594E-002
  0.624738380343754      -0.450188448668356       0.519527458836124     
  0.248741776804570        1.06484934191505       0.103135668106915     
 -0.122091159916977      -0.190276533360247      -0.669436536510432     
 -0.532622605700069       0.313563940689726       8.108925051717319E-002
  3.619412531587599E-002 -0.359541704713278       0.356408558655246     
 -0.767007071812409      -7.496303398304160E-002 -0.352677497947010     
  9.049420904313114E-002  5.459283126811921E-002 -0.159592106472761     
 -0.113145797221149      -0.393157954471753       0.161071418997429     
  0.802542833914282      -0.117059195071841       0.246565614006305     
  0.486624649739451      -1.121193450458357E-002 -0.769542420698052     
 -9.155555896467206E-002  0.149249544340206      -0.652316824435971     
  0.200398970938161       1.890374783536936E-002  0.272870452508780     
  0.106528740868883      -0.119110926889504       0.161756163172367     
  0.134907850844335       1.891506028678948E-003 -0.620367896391840     
  -1.04079121663308      -0.157241529182989       0.152096791488044     
  0.151929365862677       0.119541520311590      -0.508626408522738     
 -0.204664009164080      -0.699536599122295       0.279027840585423     
 -0.323749283200718       0.491958588980871       0.254432361759961     
 -0.320640045233010       1.562318153452345E-002  0.375127890492250     
 -3.276774185008877E-002  0.143878765459517       0.100432496663213     
  0.369578559413847       0.410578166694528       1.884509810097926E-002
  6.755097036126939E-002 -5.574707865654278E-002 -0.288110963901342     
  0.492029343326411       3.836721561687726E-002  3.363373911034347E-002
  1.099907326478754E-002  5.788336610681472E-002  7.649848622745165E-002
 -0.215474124077803       0.625240600846507       0.835019174339459     
 -0.158363373243893       0.186071190405307       0.145178984958731     
 -0.176612989384091      -0.513697346732195      -0.112966813035252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.7775653948255        6.89362675213308        6.14389839874172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.825856627352521       -16.4073285037068       -7.33886434711021     
**************************************************
     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
--------------------------------------------------
  4.323079823562843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70367169811698      -2.647442778972081E-002  0.122329594102210     
  4.884428955033406E-002   7.84380259670936       0.122381133459728     
 -4.033648187292441E-002 -4.393337607452027E-002   7.76394597495738     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.44788457846062       0.138129272965792        1.08175176945323     
   5.43516676792523        7.72990659533824        1.10404501161510     
   1.76121492472672        4.02632280316533        1.17586617732805     
   1.43423155560118        7.63721982288335        5.12396178673146     
   5.50525153930094        3.79671142452734        1.21099680642334     
   5.14427317757483        7.53891263274922        5.13987190795240     
   1.33772030995195        3.76484649081428        4.97405617722410     
   5.18997113895688        3.63125982608317        5.02069968864498     
   3.41879692470490        1.87519931918027        3.04114921013321     
   7.27670226385890        1.82444345553468        3.15885786476490     
   3.42143369472814        5.81200727546860        3.12697488751272     
   7.30868183929427        5.77972260932167        3.18301412395878     
   3.32308410306097        1.78838973954108        6.91350074871010     
   7.16380065693827        1.80025315338570        6.92579522909961     
   3.36502137563121        5.68764965058411        6.99579080491703     
   7.27709232149642        5.74720392684283        7.03832909537636     
   3.64036824186227        1.49530348347815        1.13334151320680     
   3.03200165725510        7.75160316307131        3.37374168198472     
   1.48755485631482        2.15284614137124        2.75166784491417     
   6.94534755173972        2.05245446936686        1.13046878514802     
   7.65504868544780        7.74324685661684        2.97808817246492     
   5.36887957727937        1.57409631674109        3.38696661576137     
   3.14461266949409        6.00939301822925        1.15649464066329     
   3.70007685668315        3.88064869648834        2.87053329820142     
   1.51060571600484        5.51457482055898        3.24785978279312     
   7.47292617464807        5.54154880606517        1.23296430696579     
   7.00010561661534        3.79688146385035        3.38434237013187     
   5.35530296125954        6.01230778453541        2.91595287272283     
   3.09538078005724        2.15417902131244        4.98477512131687     
   3.16911384160520        7.65430571792006        6.63422371681357     
   1.40900184641078        2.04156637372940        7.21336487655043     
   7.54825791178197        1.57277802344007        5.05994463995863     
   7.44700923932838        7.70732954168728        7.34043501310650     
   5.26149663513559        1.61051811568333        6.64865827580451     
   3.67071072199285        5.50893560188424        5.01428629616516     
   3.58484067427479        3.71509736098601        7.29775516614797     
   1.50508376105816        5.51195089501673        6.69198006240475     
   7.14258846132687        5.98176809193536        5.13792683585469     
   6.99540905013687        3.77955543016523        6.74484460129267     
   5.27263218919254        5.92463174069182        7.18427907405190     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.966093122697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.702659643937247      -0.270514458291437      -8.342112186686824E-002
  0.321141209155949      -0.163162958464485       0.957535922039156     
 -0.871468895029768      -0.601893559657542      -0.264896542461532     
 -0.571923616541335      -0.175797785233670      -0.648074250484419     
 -0.142363212704737       0.996561463589577      -0.479427243304278     
  0.485948763109975       0.179496437413348      -0.751193800044327     
 -0.476796705765576      -7.418697717583568E-002 -5.584804587210640E-002
  0.484099553154889       0.160041344132025       0.364361847325626     
 -0.400838237643354      -0.689425158950639       0.237479310374783     
 -4.340647829485417E-002 -5.114584930150622E-003 -0.614088426973221     
  1.043670026234286E-002  7.206268464417399E-002 -0.626439024334048     
 -0.420461513592595       1.436628390458066E-002 -0.156483775552269     
 -5.573305460813847E-002  0.422211871935078       0.286256520364597     
  0.886078565571837       0.425456855373530       0.589700472419758     
  0.449212546032358       0.266714860647318      -0.327621230787419     
 -0.375250600716627      -0.740380645685701       0.324409788116582     
  2.750257812934691E-002  0.334197146565601      -0.206564466978113     
  0.860803827130344       0.124610627912905       0.174619748285959     
 -0.133639943976753       0.243254465929633      -0.166736304918611     
  8.471180580371389E-002 -0.762996562472722       0.230218124955749     
 -0.813550207423930      -0.128229323475033       0.346819067425331     
 -0.542760683693113       5.909970571477095E-002 -2.122392526092597E-002
  0.344161071735096       0.632835166009430      -0.129900300225914     
  0.133375164599691      -0.913929581254741      -0.252013808187540     
  4.555733954436591E-003 -0.228620628789853       0.533256680252500     
 -4.797707503967140E-003 -0.182142467191723      -8.380980944956033E-002
 -3.135753520993911E-002 -0.139192223893018       0.163986296854789     
  2.368114583306494E-002  0.528007013551388      -7.409625318069357E-002
  0.250497044233347      -0.133896721359620      -0.279910703654688     
  0.579555551155002       0.441512667423016       0.679683627257137     
  0.458526928443708       2.407164502778245E-002 -0.219997323983824     
 -0.116421383440132       0.390295552801948       0.206969150226030     
 -0.202499871827060      -0.283720272646227       3.440242187007714E-004
 -0.470171065076238      -0.501095703069328      -8.672684905929177E-002
 -0.248420750845131      -0.133492432213025       0.616238830711233     
  0.168505900148706       0.233613389295331       5.006793192913887E-002
 -0.460361277950675      -0.128423230881310       0.275533549331511     
 -0.362588515428020       0.405897683033902      -0.524441683715288     
 -6.969003165325907E-002  2.845147401194239E-002 -0.254534421611052     
  0.540269527558059       0.280885651402502       0.266985852720961     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.5915378336528        3.86399443944080        3.93203180144019     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.671568712522254       -13.5723879443870       -3.24011496085085     
**************************************************
     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
--------------------------------------------------
  4.323079823562843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80219624944967       9.959996562090668E-003  0.142969474408597     
  4.868267416661448E-002   7.81086750099838       0.113441267124007     
 -4.054665962715151E-002 -4.416229584795991E-002   7.80440088449561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.56235828237495        7.53707018456495        1.35293659742744     
   5.50577573333231        7.70184197533655        1.43693549210384     
   1.44198415933271        3.61569090586105        1.18186963147288     
   1.37709084767815        7.25463011456577        5.19522424829278     
   5.25420774994625        3.83321786839233        1.30350616348721     
   5.16482928308410        7.36931525412969        5.28786678615347     
   1.13430621036028        3.37743541664367        5.18889635122821     
   5.13080271689326        3.44197168936001        5.22067402237250     
   3.26293465447422        1.64822377287024        3.23492482362568     
   7.20470729789432        1.62904962162398        3.28239058524288     
   3.37897527827304        5.49230297959875        3.25002704353783     
   7.20261495882420        5.45425313036480        3.34905865029301     
   3.28273451931546        1.58280375066320        7.11640290200041     
   7.14706773056474        1.60541586941504        7.24309726423524     
   3.33618352632360        5.52320239504014        7.17978345756443     
   7.19137663417251        5.53683780350400        7.29271922344373     
   3.49378788221291        1.35111564718096        1.21064936273466     
   3.11689695453606        7.47751314843678        3.49642998473954     
   1.38550198540672        1.84005541461142        2.88774804379934     
   6.77273758457682        2.01131966195946        1.45892544872969     
   7.41266725080080        7.43430155232558        3.01697704926878     
   5.27588218436589        1.39379571158439        3.50562455775444     
   3.09172096644786        5.55801062521095        1.31232156187554     
   3.58479151806880        3.60363236681495        3.18136373185094     
   1.35193803584761        5.23756781893447        3.42027116886957     
   7.44398966351455        5.19495731895668        1.38770167569388     
   6.98888880132863        3.59111591244281        3.76390106774846     
   5.30980583547167        5.73535217453199        3.02001743544465     
   3.07072027699763        1.84641282679640        5.17276815710269     
   3.09435083787815        7.48477458171554        6.96318127926307     
   1.25418486899469        1.89303437294080        7.42602483562893     
   7.56394878917929        1.35194906217271        5.18273315215381     
   7.49453796711827        7.47386096670772        7.59914490267769     
   5.26954938847180        1.29514598536669        6.84958950853820     
   3.69923453572627        5.38731136958420        5.23560428935524     
   3.53091687890971        3.57810339847082        7.34015436496968     
   1.32977887406223        5.26697270826596        6.82510953579072     
   7.00058344900934        5.85382625562066        5.41598174357570     
   6.90336238040145        3.60109962506911        6.98778507923570     
   5.24431988067632        5.88015121280124        7.57141446086285     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.804127269585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.430412335030577      -2.509960487698842E-002 -0.213066326258034     
 -2.481234679382426E-002 -0.376249828257643       5.530468365773804E-002
  6.658118483432254E-002  0.555802209470860       0.772708518783722     
 -0.658730331689498      -5.858688187605648E-002  0.263098617088045     
  0.232446737186400      -2.328805759008152E-002 -5.549514711315611E-002
  0.331719548561832       0.285095435428597      -0.175924362635694     
  5.965724434330809E-002  0.540166561730458      -0.325772180146067     
  4.690211143531375E-002 -0.300995248072781       0.321537688741635     
  0.949169345745686      -0.292774272376340       1.165675239323444E-002
  1.119673188774470E-002  7.422326198817812E-002  0.502625069488809     
 -0.682759186127096       0.176999125644814       0.691119400638129     
  0.448434982748235       0.879296391992154       0.114946278214741     
  0.137128150149385       0.240084830866710      -0.162678020113833     
  7.740109980177265E-002  0.174977874703275      -0.359208834121296     
 -0.204851231359012      -2.950342145075425E-003 -7.621686848593763E-002
 -0.118811331887893       0.134179513299769       4.379947233979912E-002
  0.107808948816498       0.394984881714295       0.772380205032564     
 -0.151748566993404      -0.145214122211844      -0.205252676256223     
 -0.870629331942130      -6.075137530905421E-002 -0.223876966073894     
  0.740497638532855      -0.311496556860700       -1.48144299699282     
  0.646134369997455       0.417594130071310       2.203766962991727E-002
 -0.414717860315964      -7.840832113169087E-002  0.467696688761300     
 -0.392305127043741       0.625105662729104      -0.192063482056931     
  0.208309353300745      -0.531890010647734      -0.656400221469101     
  0.390228085605174       0.348277899539934       0.650179206027463     
 -9.094678770429358E-002 -0.161366699850547       0.300474743049901     
  2.683445980883533E-002 -0.464882708330053      -0.342304775391913     
 -0.268716485544529      -6.126139699632201E-002 -7.927097138630006E-002
 -0.192899338579886      -0.117408590062670      -7.339196527892844E-002
 -0.462068878509476      -0.255263226385532      -6.790461354224302E-002
  0.456225033813362      -0.519705591764571      -0.532701198446698     
 -4.685317686995163E-002 -0.249643050229855       0.992955610930198     
  0.230811035116721       0.599484445425503       0.430727711088758     
 -0.471981521104314       0.366708996384871       0.184983100226656     
 -0.442801626543919       0.122094146971597       0.129697190716194     
  0.147007629239129      -0.629788935468305       2.396092353915569E-002
  0.468417968105308      -0.152113882923158       0.199165961218275     
  5.186764260662205E-002  0.110860672057080       -1.19365144017089     
 -7.595500198736979E-002 -0.822949737312858      -0.207884364837218     
  0.171092227753782      -0.399973126977928      -0.332815038170952     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6150015571607      -0.650182650284213       -17.5527222469988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.19067772829673       -10.2353301971882      -0.538647764350090     
**************************************************
     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
--------------------------------------------------
  4.323079823562843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89489570579924       0.181747017708936      -3.124531109883873E-002
  4.928322658297029E-002   7.85495130786017       5.093945530651119E-002
 -3.988624847775375E-002 -4.344299436091818E-002   7.67728527482281     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.40466919865595        7.70956544475148        1.34639976682835     
   5.39589634295873        7.56413263917589        1.26911262089511     
   1.59005772078258        3.71623175711500        1.29531077680133     
   1.20048776357153        7.28987780406178        5.03318972066602     
   5.42224207278294        3.74826703179675        1.17064854217165     
   5.05779252923956        7.40937594706902        5.10364949867687     
   1.08914667982909        3.41193132145357        5.18366972131702     
   5.19107671348009        3.52288629780122        5.05024406908235     
   3.34841121237145        1.71028877801298        3.12831478552580     
   7.20278557815456        1.76618404480893        3.13857495180614     
   3.27524116340230        5.58422857810688        3.17179998882446     
   7.24806881467966        5.59921042894361        3.16015844267428     
   3.23225646795445        1.58009431973775        6.99788702683925     
   7.17920000542031        1.70723775646150        7.01861453795756     
   3.27195634544498        5.59044441854473        7.04392713874226     
   7.23107326322647        5.63821504853044        7.02059594254160     
   3.55885072074634        1.32123062808395        1.15971495196289     
   2.91446279181801        7.58964808015383        3.48826392259315     
   1.42135363633882        1.90749986950813        2.81165581062806     
   6.87197212304951        1.91907797584725        1.28867257454975     
   7.48088008957933        7.63902208387949        2.87741743787554     
   5.23146970410413        1.40614846158962        3.43789542107775     
   3.05170703507580        5.86359455830020        1.33109247487682     
   3.68188188453433        3.63957844080976        2.90876701537584     
   1.31099810067352        5.31075949609491        3.38399080079914     
   7.44001104920655        5.24920468040643        1.26861057971105     
   7.07429783786685        3.63641326017321        3.41821396800334     
   5.28133294721323        5.86618023065894        2.92477125648568     
   3.05680616608281        1.92971637270336        5.06982614246427     
   2.97004055051187        7.54085719786774        6.77936228909671     
   1.28075242238894        1.87323345264899        7.30012560420382     
   7.52716537467589        1.61097529387019        5.02909659774914     
   7.44591896498487        7.60342931294814        7.33433896906613     
   5.24143483119886        1.50400653449495        6.63296195388911     
   3.57463268442858        5.38155007357033        5.11356769513948     
   3.46690767763737        3.61919648663278        7.32120021205168     
   1.30596087233031        5.29338979902592        6.81088899168204     
   7.00501606245993        5.85903668594402        5.13398998561419     
   6.93137998802661        3.62674770045761        6.83309102261927     
   5.21808177658960        5.78305542370839        7.33653609626025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.797183875657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.183270575388627       0.210140383951342      -0.570605387409286     
  0.496072409294933       0.797396594230630       0.270821377599626     
 -0.182464062254443      -6.397786026063028E-002 -6.612934571091843E-002
 -6.982677404442239E-002  0.213635256208856        1.00566160558367     
 -0.526661663158543       0.165796700912616       5.776494908735936E-002
 -7.128521768153077E-002  0.703384772935364      -0.132615824277121     
  0.443450732147473       8.466211174374980E-002 -0.306681257666527     
 -0.291277169015152      -0.503808677412491       0.271477533354632     
 -0.682481243079934      -0.701140991283777       0.307029857047469     
  0.258831457050376      -0.732031380632764      -0.165660554153828     
  0.360179642595302       0.128245751757041       0.578503809008370     
  1.249535277890222E-002  0.397390335579056      -0.243966028252819     
  0.437023987092905       0.993741890147757      -0.505359647363111     
  0.141764745518321      -0.175886829113943      -0.187010765114014     
 -0.494643376362376      -0.497916929457571       0.212656578616069     
 -6.900568231083838E-003 -0.284494828140400       0.726272181978099     
 -0.119094093740337       0.100043233477924        1.11072875031727     
  0.873887922669843      -0.599580007135450      -0.321861423849205     
 -0.921742562678160      -3.715804187109874E-002  9.253256120959813E-002
  0.291466315229734      -0.347567279296430      -0.866500228959765     
  0.161340219761601      -0.344286866634161       0.493545855681435     
  0.444452286124332      -0.109477574899765       0.292417321616938     
 -8.235857770578437E-003  0.114963912548151      -0.934695771083686     
 -7.437409017280736E-002  0.218994329509184      -4.981973986258558E-002
  0.117446463304152      -0.259674854378616       0.620689434356885     
 -2.754409179934838E-002  0.617771089027825      -5.583215819743440E-002
 -0.692782201551275       0.778794308374736       0.307890119000652     
 -0.127245323260053      -4.671633994826328E-002  0.286072301836856     
 -0.195181741722736       0.387811355780135      -0.264317682037981     
  0.226282290052168      -0.494443804806605      -0.329152981418715     
 -0.208107193187524      -0.183124168699804      -6.674610658856708E-002
  0.297234973841340      -0.622234887950359       0.748495876205104     
 -0.150187500481032      -0.231111308886902      -9.885590813118021E-002
 -0.296558689324269      -0.527376120323258       0.127445648603467     
 -7.757483558471767E-002 -2.231453862968077E-002 -4.030870409940330E-002
  0.134687803279990      -8.549059781179975E-002 -0.100280391492782     
 -0.255385159878549      -0.211433541500750      -0.260926159449146     
  2.508625755720654E-002  0.261502063734963      -0.702309571623290     
  0.140660483051452       0.672666635955273      -0.696501241847780     
  0.425555846988427       0.235578439203892      -0.541403035470035     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7291299512626       -5.47485483005462       -3.17396738835808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.5894113764972       -9.70952358936873        15.8660528871537     
**************************************************
     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
--------------------------------------------------
  4.257124727885082E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79796980648403       0.191333160916635       4.475478372333134E-002
  4.898403155471739E-002   7.85934596522224       0.114299151963727     
 -3.985458395783578E-002 -4.340850624501694E-002   7.67119050377338     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.40299853697894        7.71825204734655        1.36022338404575     
   5.38111844762966        7.67715541883413        1.46710267548072     
   1.55570925201317        3.64495622217671        1.35019219958384     
   1.14464529609246        7.19622170235915        5.13625343808115     
   5.25518164003004        3.81172404098139        1.26583347924542     
   5.05128726071641        7.44465687341434        5.20079144279181     
   1.01049962582668        3.39798866303465        5.20637558732248     
   5.02975521352061        3.47289696607551        5.11471553557594     
   3.18591981749722        1.57727531706115        3.27565087411363     
   7.09571999490340        1.70205030053750        3.23257212246867     
   3.27597684330041        5.53909463588403        3.27537691663774     
   7.14787742500324        5.66739490681745        3.26777637651826     
   3.20731203682021        1.60193454094920        7.04583937277522     
   7.08665589279752        1.62357913101381        7.02137100876593     
   3.23257093750523        5.51457534955794        7.06486387798188     
   7.09665420239658        5.65499431525285        7.08213192637863     
   3.42701650906374        1.38656783431480        1.29147281410897     
   3.03274431919956        7.55615615562764        3.59008975411738     
   1.24144099015640        1.81526033052919        2.97525332414296     
   6.80523510869986        1.90176547104658        1.35749978903575     
   7.48703804357498        7.59300924049153        3.10069479955609     
   5.14598847903547        1.41411271040961        3.47704783504647     
   2.89597544247808        5.74723828888846        1.33134327310724     
   3.50054058279119        3.55511448950750        2.91448284265765     
   1.32343173466013        5.13743907552814        3.51423323228814     
   7.44611834139549        5.45850955256928        1.34850187252148     
   6.70125921122656        3.66484257801702        3.47104924516860     
   5.20135234935630        5.88450017914283        2.98522728108499     
   2.96230215187342        1.91102109674881        5.14230843364817     
   2.91181851614373        7.53446421327734        6.79697915355001     
   1.27563893958629        1.80282239309179        7.36713253575691     
   7.38457581525081        1.36662950055140        5.08779105415774     
   7.45218768266260        7.59654917090279        7.41441350188311     
   5.15792608509948        1.28268366295309        6.88432578475051     
   3.47222234602364        5.34260588951076        5.20270040658173     
   3.53587498993277        3.58228440682872        7.30918509952072     
   1.27586428590356        5.10680873085431        6.79487128608609     
   6.97821900571132        5.93748326236283        5.23784246800457     
   6.72328131489923        3.60127447178899        6.72236017600914     
   5.14345272393484        5.92797869226350        7.36416043992238     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.999211319184     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.221873464619079      -0.322993782329358      -0.332873262977335     
  6.668244634836236E-003  0.595732829364920      -0.615660476928095     
 -0.528181091202817       0.135043184044636       0.124972128930652     
   1.10049959187566       0.331977478961547       0.605399358057395     
  0.789453920102714      -0.158510051173150       0.264578429216979     
 -0.568403159483324       0.403771271751848       0.343778344370063     
  3.509822453652996E-002 -0.326722796143930      -0.593169970777742     
 -0.304376861389965      -0.449090776262017       0.123332920060966     
  5.916485582712903E-002   1.04787853484902      -0.674912501274371     
 -0.136070347874930       0.193910273868181      -1.577531118160938E-002
 -0.677790031654139       3.210770995823420E-002 -0.420276480429126     
  0.160523085288813       -1.01271945754122      -0.363801651012857     
  0.189922704877123      -0.297406417114786      -0.120007133047450     
 -9.734625021894280E-002  0.445300755382690       0.519096247988135     
 -0.687836989862423       0.789445632508496       0.436410707181766     
  0.471566465559223      -0.493089585618121        1.29870686565776     
  6.483151319738924E-002 -0.307468552769052       0.489607903676110     
 -0.267137496282493       -1.18695010755424      -0.196173966879957     
 -0.158596740782128       0.100300991992300      -0.218698642951932     
  0.198195270016357       5.466102147018152E-002 -0.964281859648296     
 -0.266786719704643       1.426232081348113E-002 -0.189897421283847     
  0.315642987170739      -0.421366231737353       0.386465847820026     
  0.548668704216159       0.178860468735709      -2.491697554430904E-002
  0.110390697046113       0.568074712961035       0.375058312404546     
 -0.198455198414430       0.184311710399456       0.293115778699565     
 -0.602638734097920      -0.463530904460334       0.113959486076802     
  0.815222629103855       0.384830015974097       7.246219717236450E-002
 -0.282683060196306      -0.198518381023933       0.317167523393648     
  0.302275626130139       0.200732498270021      -1.250377531522655E-003
  9.355147850293159E-002 -0.567434567223851       0.139348683812361     
 -0.618427223195019       0.357402912991529      -0.472438255840871     
 -0.307590177157648       0.573188012560918        1.03638022673824     
 -5.650065194431783E-002 -0.410841058394279      -3.139283009001027E-002
 -0.133794822769913       7.912829127257455E-002 -0.622856888387891     
  0.521632754427252       1.983780415954658E-002 -0.578388653146413     
 -0.186066035972582      -0.260530127813587       9.976191674148530E-002
 -0.235957816415686       0.271068736171921       0.212165853393181     
 -0.614584207820309      -0.310111325710849       -1.13970066584459     
  0.389665530702941       0.324441799581820       0.341912859988762     
  0.530460416745897      -9.605269426034532E-002 -2.340767492422945E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8004873762260        8.03778640241806        13.3399357964950     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4018675296324       -15.0991136656519        13.6729272825425     
**************************************************
     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
--------------------------------------------------
  4.257124727885082E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75413778347431       0.150455721246293       0.132605416437509     
  4.895816476912627E-002   7.86472115679617       0.125883518022056     
 -4.001416038124739E-002 -4.358231245459171E-002   7.70190569440708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.43830961221589        7.63810397743714        1.32600330183840     
   5.37847876132971        7.75276029942217        1.50115472329291     
   1.43293070612376        3.59661504149319        1.35025385762426     
   1.16944576070105        7.13583694142962        5.28901743359400     
   5.21128445651989        3.82856189178958        1.40901885833604     
   5.02852989233039        7.44804665125260        5.35550601764426     
  0.959551783896747        3.33394726933811        5.15708551007390     
   4.92557304523846        3.35400644803562        5.21762351528077     
   3.15560226014731        1.55785097324743        3.23746333004258     
   7.07237150185362        1.61349895681444        3.34508647443431     
   3.19424748393186        5.50979690487557        3.30903865556143     
   7.04449273759758        5.49716084138627        3.33864742715131     
   3.11945689902207        1.55993906980059        7.06903546550870     
   6.99576826261804        1.67209304645787        7.21374083217811     
   3.19446429436700        5.49584796339225        7.18658574026841     
   7.07919976445982        5.47806199872400        7.32726864791131     
   3.35922880190067        1.28431029279558        1.32748442977351     
   2.91282185582372        7.49574854508207        3.63168539185904     
   1.17490499475810        1.79450376046701        2.98634247303413     
   6.80459801940577        1.87919769732949        1.39963482262164     
   7.36731000548763        7.51815871814930        3.09649041234969     
   5.10785711832309        1.32621899546229        3.46267203903680     
   2.94839928078682        5.75461477920373        1.36681027212675     
   3.46829585688547        3.52832818504095        3.04634148265809     
   1.29500432885708        5.17854960015521        3.59318376446541     
   7.33886978215672        5.14594917473541        1.51154091289212     
   6.85886860251751        3.53714144153107        3.66809879624581     
   5.12490476864949        5.77956635493229        3.04945218948693     
   2.92780641375480        1.85124567817676        5.09986842879783     
   2.87752672283681        7.53138420474550        6.93011285085066     
   1.25201958320978        1.85885382289096        7.29093967671429     
   7.26865543436177        1.37981041917881        5.26452483345939     
   7.37331836262700        7.52039586900448        7.48843964676946     
   5.03628920369960        1.28514678232666        6.89277952424490     
   3.53889516130522        5.30580487952977        5.32709917041380     
   3.42183377305605        3.50435101067471        7.45697889750141     
   1.29537096662935        5.21255129139790        6.81699094680627     
   6.84342843316339        5.78336343133628        5.34506465135130     
   6.75976586837710        3.62019782042205        6.98782163708033     
   5.13420999235615        5.85060370582363        7.53328665334451     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.084786045263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.356396289845396      -1.333856391281792E-002  0.429422731513575     
 -0.214872824596510      -0.805685299936624       5.433908062413286E-003
  0.733472801250679      -0.489695478813884       0.217655296232249     
 -0.351920373318238       0.375308444068050      -0.581416236996116     
 -0.263400707070555      -0.453415132734040      -0.235175439975609     
  3.726041676164193E-002 -0.750226546665224      -0.335800562700285     
  0.329413354597444       0.238847421805771      -1.414892530250977E-002
  0.393309398304162       0.340239854313949       0.191164299296329     
 -0.287171620060059       2.047243171094620E-002 -8.138495655735330E-003
 -0.303952897423171      -0.394784487446253      -0.382169788290258     
  0.117207995355955       0.390288443100737       0.383391354661568     
  0.829698244282258       0.757005281867358        1.43483796869909     
  0.283001330518489       0.334598805061621       0.220142426645317     
  0.630802777735257      -0.654754214350228      -0.568793142394625     
  0.371492981687935       7.877748061742595E-002  2.720954728490479E-002
 -0.276042230668709        1.29848378548570       -1.15916077309231     
 -8.276085330518805E-002  0.109659072213025      -3.089145838993758E-002
  0.232406257100439      -0.660350600867879      -0.245342708307392     
  0.684529170493345       5.738762422903975E-002 -0.339951378883208     
 -9.465468427981316E-002  0.278464841308233      -0.205515658492910     
 -9.348451179273598E-002 -0.214097576948127       0.118463764849770     
  0.170618961807013       1.761647739416030E-002  0.558757417971861     
 -0.426895385790424      -0.225290022532625       0.282245335494393     
 -3.255231871433566E-002  0.265518072359252      -6.830769944920345E-002
 -0.178538151300038       7.823930181952330E-003 -0.119389571991112     
 -0.296729133928851       0.667324735551745      -0.315697949114260     
 -0.813999761694996       0.504900505218052       1.467042463886805E-002
  6.855225855596829E-002 -9.180300103974114E-002  1.718100322962407E-002
  0.225494421186846       0.185593748347125       0.741010670810306     
  0.195684756017727      -0.787867527230643      -0.174067421250836     
  -1.04532810777682      -4.047405889289293E-002  0.138060141966038     
 -0.133075294564434      -5.128768774041087E-003  0.388338326093748     
 -0.145888838579258      -6.990575360953231E-003  0.597142977662524     
  0.561760119346679       0.320820101164712       6.821800834744794E-002
  6.881135413323662E-002  0.150657031613216      -0.776053616470543     
  0.252793852148407       0.156136535810836      -7.556135474633581E-002
 -0.743742443570901      -0.573991104778524       0.501667477079777     
 -0.109859086677631       0.246347147890894      -0.547460115180078     
 -0.197458912169285      -0.542088064418751      -0.262275042513565     
  0.258062300008089      -8.877899796638833E-002  0.110096586469674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.7229127375366        6.11337462002290        12.5310010722059     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.08753036340570       -12.7846832369852       -3.76416529172674     
**************************************************
     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
--------------------------------------------------
  4.257124727885082E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77508547972154       3.347406590139174E-002  0.140089885282971     
  4.972560924849526E-002   7.90436875779177       2.561298720036403E-002
 -4.053200063072578E-002 -4.414632967590155E-002   7.80157932813665     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.37841970911014        7.51059751710910        1.35180903657625     
   5.38088666768698        7.58900704413595        1.39932519611249     
   1.35231907712164        3.55029028147092        1.28421908043819     
   1.20414238444587        7.21572476422773        5.24144069162302     
   5.19466890256862        3.77622507897086        1.47807740393786     
   4.96505428775480        7.30901554678212        5.37247859336693     
  0.962741202767025        3.29411203042185        5.15233499034287     
   4.93151353246084        3.28059522827763        5.29551336337633     
   3.17180754001316        1.49981835544633        3.34323697523610     
   6.97414649324134        1.58308567316856        3.37421132566636     
   3.12447029478275        5.44175040766001        3.31970751589500     
   7.08207098832031        5.59260782131396        3.40113837238923     
   3.11622523527855        1.47631952239795        7.22121450922830     
   7.03752239883356        1.47647631775035        7.22559403091614     
   3.10808985467665        5.39326109517113        7.18022283751167     
   7.01373730393857        5.48668351040357        7.27407709830329     
   3.47925698448212        1.26293642281637        1.42406552240215     
   2.86899263794599        7.39836236253710        3.64220348884113     
   1.18379397647177        1.78883183990026        2.90079249724679     
   6.67166106889960        1.83140098390904        1.31436688104981     
   7.42681415863637        7.45570638976461        3.09731522281280     
   5.16188200556861        1.20623085179475        3.60481844383874     
   2.83319689455746        5.50054583497068        1.37719535477737     
   3.45050801391679        3.49983674883663        3.06396893437808     
   1.24242639436911        5.17948477055212        3.58935269558180     
   7.24937186530868        5.19491018517274        1.49390100509271     
   6.78425560980491        3.53832721940406        3.59492549198498     
   5.10125053023593        5.87290908612875        3.08688483119573     
   2.89895699939897        1.78639657782320        5.25342577802527     
   2.83713999652354        7.44524470132855        7.14238322556632     
   1.17190565655243        1.69672793817138        7.43392202670151     
   7.28788874532219        1.17950663548412        5.37197138157152     
   7.40538699943739        7.39075008105939        7.57924348446218     
   5.12017903911618        1.22637510982928        6.93530073084012     
   3.48822540878530        5.28117087860575        5.29904054762964     
   3.41420163660188        3.43890675905978        7.45398767009104     
   1.19998899802933        5.10792717922174        6.86975083063878     
   6.91293987944303        5.87704077724432        5.33648188902081     
   6.79766431760545        3.48223298590023        6.88008403715864     
   5.08317646013864        5.78188164742000        7.51891493983581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.940872824649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.310135944193032       0.457509383121609      -0.213385647707865     
 -8.194801889738428E-002  0.367730467392045       0.182080229133101     
 -0.126876351697515      -9.637167653718802E-002  6.607616949776671E-002
 -0.586222292773704       0.186361280450492       0.701255840106969     
  2.155388523260938E-002 -0.358680156046630      -0.782791419470332     
  0.137029160271305       0.125488192712557      -0.507814651491642     
 -7.553898884474708E-002  0.328174351846475       0.147868875656452     
  0.440808634662842       0.140268558199387       0.468945250403953     
 -0.369409952197820      -0.142429285735814      -0.860253825776216     
   1.13477143762493      -0.799981436634186      -0.676066378360425     
  0.724108360182264       0.293399210959208       0.408371562101005     
 -0.124039887226244       -1.13540371079567       1.395425472765476E-002
  0.269349483987229       0.165460956457434       0.421299278211220     
 -0.268096710427337       0.303892326930616       0.527224151325175     
  0.361668962468568       0.172890522578788       0.662354509493223     
  0.589244490279427      -0.465001541811051      -7.784797821976012E-002
 -0.454191275392452      -0.166107755688179      -0.112357299773372     
  0.413471087547383       0.470005895575919      -0.531539507480218     
  1.845627828298404E-002 -0.139258394233784       0.543929290927291     
  0.255017132108496      -8.785509528097038E-002  0.890081379610921     
 -0.308482093131690       0.745809619404391       0.109073039991460     
 -0.879494126462023       0.154394948439448       0.451810802117074     
  6.831441030843737E-003  0.628476269495202      -0.422144635080747     
  2.605854882781920E-002 -0.339680039931796       0.597205260191768     
 -0.228965645431117      -2.755662348821196E-002  1.164656853726197E-002
  0.151120367000133       0.115962002406896      -0.532374855575115     
 -0.382795987025037      -5.084374943777019E-002  0.535451968569821     
 -0.116984958641330      -0.335331605088521      -6.270122292857599E-002
 -3.704509912005387E-003 -0.271413661557026      -0.241642515369881     
  0.399421630967981      -0.589643536851751      -0.743159033192875     
  0.359558895810522       0.410722664966659       3.722820815844465E-002
  0.433493422267851       0.351702381878068      -0.924816659329334     
 -0.341167665384805       9.038370303332688E-002  0.440315658098107     
 -0.917092510664522      -0.181642356462126      -0.126543044206335     
 -9.709861890053055E-002 -9.889987113656605E-002 -0.139348715224760     
  0.155429407111849      -9.055300923550259E-003 -2.301777498681795E-002
 -0.138698383058448      -3.852550930925280E-002  0.129537238388319     
 -0.557923746270295      -0.168622269984218      -0.222706219133500     
 -0.217469720177790       0.240406395588584      -6.219117183743805E-002
  7.191673555091996E-002 -0.248702897744969      -8.477270562356991E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6482093406565       -28.0908219832243       -28.8131213131232     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.29398664413901       -3.45911785441820       -8.70116280703894     
**************************************************
     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
--------------------------------------------------
  4.257124727885082E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82626357024067       2.183595601977082E-002  6.828000845626142E-002
  4.884320132776946E-002   7.80970465080775       8.090776883742265E-002
 -4.005583498142404E-002 -4.362770327196284E-002   7.70992720072304     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.24109325005492        7.36622882532394        1.44863251530172     
   5.17136586936723        7.33724374351900        1.49540108810061     
   1.28377100563137        3.40010968676962        1.39313665577194     
   1.12801325719075        6.96932783680883        5.23233861658928     
   5.23528883876945        3.55186375560374        1.34362938745716     
   5.01794410442451        7.14375364761710        5.33456728194220     
  0.970195583295559        3.07190845809896        5.20567787897833     
   4.96260387378217        3.19345723958201        5.25813658840702     
   3.13566137600140        1.33151166396887        3.24813188325702     
   7.06841038100173        1.34827480496372        3.33839428134248     
   3.15832920232839        5.23956551553734        3.35164502716510     
   6.97065173206828        5.23023730994502        3.39947168609509     
   3.06849753600937        1.30188287852072        7.14587122795391     
   6.98982693745829        1.34390364100372        7.19810433690762     
   3.12375952951707        5.17224342443809        7.19099165131110     
   6.97893271466366        5.18034178312452        7.26821396256806     
   3.35807817086543        1.01746599564998        1.32821132549825     
   2.86766334277985        7.14423139494482        3.56435241756832     
   1.18306469674802        1.50717791124685        3.03865993203362     
   6.82251071200450        1.52348265297407        1.43304386112247     
   7.25494395074311        7.17798620109488        3.19235666994501     
   5.12751935837621        1.15261685542385        3.60133240664173     
   2.82362059582940        5.46377884086639        1.36741361150131     
   3.35195674701739        3.34282702799301        3.09440443109112     
   1.19013196056397        4.87349734240894        3.61485551097946     
   7.23537173932605        4.94214438602020        1.43731801375626     
   6.84699069668018        3.27460629200012        3.74512656915467     
   5.06736494066859        5.52394770392110        3.13110660419575     
   2.91236006341963        1.51921967870817        5.21409399443049     
   2.83177971800153        7.20107930261715        6.97540195706905     
   1.08224321490182        1.58890697168803        7.47247266818637     
   7.32920071922463        1.06673456602082        5.27554842244431     
   7.26308913347058        7.07878885250156        7.50113414852202     
   5.04838156783200        1.05649222541589        6.94600718055303     
   3.43163986565964        5.10814351285852        5.30084651650154     
   3.35808195250321        3.22488481319907        7.36284677059757     
   1.07059192656603        4.84221548423700        6.88156105750886     
   6.77414218690042        5.49367158474723        5.31078642411116     
   6.65142369662364        3.21601470568737        7.04099414973005     
   5.06798435773554        5.45081648458480        7.52638385042501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.042146069274     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208647998409476      -0.137498627040790      -0.560885738385658     
  0.880506531202573      -0.196121911760057      -0.195200011186948     
  0.346620069884477      -1.093617428559672E-002  0.167798573033046     
 -0.144288918458246      -0.365212102169952       0.553740541472317     
 -0.833232902424828       -1.01217714329880       0.337459686225098     
 -0.206020369141377       0.106018557084790      -6.485286408135693E-002
  0.405073662993879       0.461226482965689       0.223377721872666     
 -0.202666913965796      -0.382899626064632       0.103791677258277     
  0.183324489641032      -1.162691690541726E-002  0.694818708222081     
 -0.603306267518251      -0.455189441420128       0.330237100804409     
 -0.722159152601820       2.341232886877626E-003 -0.168737148931284     
   1.36736190656553       9.291143189172350E-003  0.349500776565863     
  0.142864474941695       1.958046744109541E-002 -6.542983037076963E-002
  0.179727563490531       -1.39423814453096       0.473740745968515     
 -0.948140900350711       0.616101917322446      -6.518232726187623E-002
  0.597145699117733       0.272759772552969       -1.17805591110803     
 -0.502183966023499       0.614878900755748       0.776443456147414     
  0.212427918365327       0.514112735132802      -0.155248235258627     
 -1.365566154099037E-002  0.146806301393883      -0.264337983524863     
 -0.543083605272196       0.454768570654188      -0.315465367371123     
  0.352626343249196       9.566894472564977E-002 -0.259590072489674     
 -0.500204103898276      -0.149220166437376      -4.735817014262644E-002
  8.867324237235467E-002 -0.211907174661233       0.247738198465196     
  0.475421539357930      -0.778613606954788      -0.274711075088319     
 -0.351627647432217       0.572192209684356      -8.552569679514041E-002
  0.117269969603292      -4.472019334361812E-002   1.16198239137757     
 -0.385680127166627       0.145269752276753      -0.671913355359527     
  3.251874587118188E-002 -0.191392088763817      -0.397743461876644     
 -0.171865828336526       0.336526627144004      -0.507515828983658     
 -2.382687970798032E-002 -0.543621393449338      -0.103061469908406     
  0.537272598536184      -0.153886982504566      -0.351163137634288     
 -0.160201569227250       5.036460496948177E-002  0.273281089657873     
  0.116321967300209       0.827747310567354       0.170353141563872     
 -0.132580506147170      -0.224364193166323      -0.138026574225092     
  0.221948421273494      -0.287607007321621      -7.992091300940179E-002
  6.694840289368488E-002  0.233478144052052       0.396448068567718     
  0.695717325233181       0.100100723826719       0.200353756035336     
 -9.477869937326552E-002 -6.516268521055249E-002 -4.724284524019524E-002
  5.544675952811395E-003  0.775141898124463      -0.520185708614997     
 -0.273897016844003       0.273507550873607       5.611539037409822E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.110817658051738        5.84477042503944       -3.66300801155474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.24259255237014       -10.0006963655272        4.60292132870511     
**************************************************
     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
--------------------------------------------------
  4.257124727885082E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79672003802966       6.596907753088233E-002 -2.692558270856277E-002
  4.918827499414963E-002   7.89352870253956       0.116502457078887     
 -4.015434544631242E-002 -4.373499813505764E-002   7.72888844602418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.35461675607630        7.34821078214726        1.49406999858760     
   5.28410339122510        7.46590322996419        1.48145979408683     
   1.40558889570248        3.31168153539220        1.37071706407765     
   1.11961973047384        6.98883625456540        5.33253738779948     
   5.09815954953364        3.58018438686145        1.37368028737544     
   5.01005641810984        7.18982257460274        5.29513722766672     
  0.867150921964003        3.12964369639361        5.24946428486894     
   4.85641479256564        3.14948362062328        5.27900274051155     
   3.01615890539308        1.32080654768261        3.36888428640519     
   6.91258683463642        1.42355521839098        3.30464660071908     
   3.14286813278606        5.25017631566297        3.41420632729666     
   7.05829280264175        5.31410859691515        3.26155739964355     
   2.98647313147869        1.33720550311953        7.16915002131304     
   6.92557520141961        1.35776032257025        7.13872057458203     
   3.11032830508456        5.31603698236005        7.19078110660717     
   7.03426881116234        5.32339481137846        7.23585038629061     
   3.26791591747079        1.12252157850924        1.44270870985839     
   2.74449394409751        7.25157267767659        3.62227839248261     
   1.12767310868956        1.74479647356035        3.19601050076362     
   6.65333314528157        1.62017743258774        1.38150861001501     
   7.17020936934743        7.31187029095997        3.00888017083811     
   4.93247123486173        1.11476354320874        3.61456307954907     
   2.78232344026371        5.48697003687196        1.42492121334566     
   3.42038386491423        3.36841062701646        3.06673958473286     
   1.18831497179156        4.94085034936405        3.73431894718019     
   7.29914299073601        4.91842257422010        1.43487583922765     
   6.69914846699968        3.37601543026707        3.65313922380034     
   5.06215792022691        5.56167824741681        3.05854711495807     
   2.86644267941303        1.57109842207907        5.27548755638276     
   2.86202115077203        7.26195571556193        7.02545406325526     
   1.03268604322159        1.61348505256973        7.46671233254006     
   7.17949268229780       0.972981069233830        5.20073241712383     
   7.32291837666125        7.30712257822721        7.59740945409369     
   4.93355968425860        1.04536343756589        6.99294487370878     
   3.38961589235320        5.09025506044714        5.31179068242479     
   3.29425517538768        3.30567748651485        7.41204781555121     
   1.17215435953148        5.00675092785641        6.94968153537945     
   6.86155437884813        5.62138894682660        5.23197086209403     
   6.66130408577568        3.34202367236114        6.87718867101227     
   5.04711378918862        5.64187227652768        7.53641857710487     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.000750659688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.405127882644260       0.288892890001380      -0.211962974926594     
 -0.396422853454366      -2.113051968770077E-002 -0.210311525336413     
 -0.208999764743432       0.636572343474709       0.604298089180389     
 -0.303158881690974       3.120182507396028E-002  0.243507332965706     
  0.382350316538992      -0.206600607821872      -8.614488856729599E-002
 -0.122397057214781      -1.031280184413654E-002  7.752411482332702E-002
  9.707290196329522E-002  0.415534485971442       0.186286987394819     
  0.243517457706649      -6.238848355608953E-002 -1.907683789450213E-002
  0.289146933192453       0.594612017141363      -0.318280274770487     
  0.226231315120685      -0.357013488393704      -9.334051967612948E-002
 -0.369890223655839       0.549198486415963      -0.789849804806495     
 -0.437989110687168      -0.242221153442703        1.07997431126155     
  0.719674186936000      -0.316537967639761       0.437654345728718     
 -0.182811492442896      -0.177938273184480       0.517844250436844     
 -0.239484494013601      -0.234967402069305       0.618536605552507     
 -0.194091376923900      -0.196157371438371      -4.558433792817500E-002
 -0.449224940856886       1.740940344433279E-002 -0.290698105227795     
  0.381867736796024      -0.251625595173861       7.021816141053121E-002
 -0.637125861702951      -0.491119448763913      -0.491252616206873     
  9.884593853582903E-002  0.556943915371740      -0.107865927827070     
  0.804593783447720       5.885393426539059E-002  0.215337470412521     
  0.890124450137646      -0.239228699556664       1.806068193785632E-002
  0.256559841012493      -0.334600732477168      -3.659377532392896E-002
 -0.219911117224376      -0.524902812451209       0.353513874328497     
  5.420589290841902E-002  0.362970209385362      -0.396231844557322     
 -0.114725811836638       0.422560363222682      -0.492873570335593     
 -0.298623525585796      -0.644090544991293      -5.291661354884536E-002
  3.271970170435420E-003  0.132976689942509       1.211947485152287E-003
 -0.472278145873408       0.275679671586020      -0.252590307189773     
 -0.282822422613376       0.140045879644858      -8.305001465656069E-002
  0.380583324114334      -0.314392512994307      -0.496624062178863     
 -0.151328266738969       0.577022787172404       0.430698256794313     
 -0.291193341993453      -0.518832409582688      -0.188233447722919     
  0.622952556763767       6.683146407133148E-002 -0.520981851586051     
  0.425584715122128       0.218592390573937       0.123682300335504     
  0.238850795339481      -0.106501391003505       0.269820829279736     
 -0.505696236975799      -0.177375981349496      -5.117316748225430E-002
 -0.364155511974029       0.360284291110530       0.395008824465799     
 -3.253098646286205E-003  4.888210704313098E-002 -0.150937259737224     
  0.534525174184750      -0.312716693586144      -0.264963487318028     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.16618730963980       -14.5381926614975       -10.9184665950910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.46342625295435       -14.4753613459910        17.2901350580869     
**************************************************
     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
--------------------------------------------------
  4.104981289190332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78590017061544       5.875312142222165E-002 -4.861088244136969E-002
  4.943937711575012E-002   7.88069707902757       5.214961865535965E-002
 -4.002078278646550E-002 -4.358952539444553E-002   7.70318037166578     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.32414731868241        7.32234831823590        1.41930435621012     
   5.35161804291534        7.38315265523827        1.33122868441992     
   1.40666486775432        3.38134078924489        1.41522823588969     
   1.01519364749863        7.08319778301471        5.31098407650558     
   5.12544235424480        3.46439224011917        1.48915656801869     
   4.89657232219053        7.09714677595371        5.26155840394882     
  0.821138759507088        3.20698168459750        5.30900265502856     
   4.80280418767521        3.08995914600534        5.19521156727398     
   3.08660004355214        1.24414447403678        3.25348742203206     
   6.97447134270137        1.28791293184445        3.20636327744257     
   3.12137800632128        5.34188215621390        3.32266474428685     
   7.04500819762649        5.30063652203431        3.27184436274066     
   3.01019784126642        1.25553889665706        7.09221295282232     
   6.98841664573060        1.33682051815866        7.10600250820650     
   3.12174528584064        5.20084561978676        7.15144763317862     
   6.97203686688057        5.22979232948661        7.15394698419960     
   3.38664887823071        1.01894081879082        1.32014211909817     
   2.85534738031551        7.23052912160055        3.70815235923883     
   1.16112601930643        1.53648448250886        2.90598619534013     
   6.63817685394272        1.54594491068206        1.31190044922709     
   7.26730768794453        7.28065266147554        3.08983413276035     
   5.02697090909924       0.979400580493323        3.52335576646507     
   2.76330924531773        5.51209446745686        1.39744368282794     
   3.37410805799378        3.34294017863800        2.94886410850656     
   1.15314856517805        4.97985432306795        3.65480428970674     
   7.22889398608878        4.94936238370485        1.37064236687342     
   6.61691128237953        3.22858447256714        3.48496285993560     
   5.02994103538557        5.58169050927643        3.02333896893262     
   2.83540465557840        1.64655451500148        5.19126848363982     
   2.80583485211873        7.19497711151529        6.94543472098515     
   1.13241871067355        1.56540393846012        7.44322834475706     
   7.30855276061931        1.07648340203891        5.17069167938407     
   7.27743878174697        7.26021613475883        7.51749711637250     
   5.06975508251157        1.02147090756393        6.81654391443499     
   3.35831553896462        4.98440603013528        5.28632427029099     
   3.39307974062417        3.21535791322746        7.44767753270382     
   1.16327540637413        4.91669824734159        6.96121669479246     
   6.83228626360167        5.54584675651396        5.27997273785930     
   6.71765994172650        3.31439824786670        6.74121648003901     
   5.10065621975494        5.52052436863202        7.46171390629765     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.967919720344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.188880699259894       0.688313955632737      -0.169644391175449     
 -0.652491358124998      -5.643604661602577E-002  0.384311605687905     
 -0.254479869161642      -5.739817143745755E-002 -9.370141757999368E-003
  0.407106229632585      -0.501578396917924       0.152685783601170     
  0.512916778577769       1.001888994119627E-002  -1.25339668397870     
  0.105679055324430       0.161238754709495      -0.282391542564447     
  0.530851413956493      -0.153346554032867      -0.678572861534637     
  0.676955340420228      -0.205017899587078       0.436566524370678     
 -0.147981182702166       0.840796853821293      -1.394276587392006E-002
 -1.522715029882081E-002  0.732621038033239       0.635054663157482     
 -0.330540894598862      -0.874461505397837       0.278838696435023     
 -0.820262949770091      -0.341501911326660       0.227627354918051     
   1.10253774610046       0.636513306854969       0.700775920675000     
 -0.396898025016594       2.237329105887223E-002  0.137829894013642     
 -0.332196250602115       6.960831492546829E-002  0.561412688992611     
  0.552650789365167       0.252067853071198       0.612395319386873     
 -0.327849328741482      -0.274583067192095       0.443526710264328     
 -0.217135769887694      -0.212550207412948      -0.277456802973474     
 -0.168941078683825      -0.150575371384266       0.303312491607862     
  0.256539961245032       0.285686884796933      -0.185458622183644     
  0.563206531854126      -0.768835514029181      -0.388003957214384     
 -3.842337085241987E-002  0.122724504994861       0.304946570351939     
  0.651688875062237      -0.265821498733691      -0.129237749072329     
 -0.390921400306856      -0.301761035983826       0.741354616388264     
  0.380906002894189       0.132610098189953      -0.224374340442821     
  0.126378359464690       0.241513847111833       0.436689441703228     
  0.560111492000534       0.524622892677697       0.388898063793462     
  0.312191410731212      -0.101082639008931       0.229823385713561     
 -0.292532386082069      -0.310808986046711      -0.435511327597443     
  0.152829041243796      -0.115829001349110      -0.301663779164684     
 -0.227233051964289      -7.365109219514912E-002 -0.264921766515461     
 -0.242428780115547       0.307783876321410       6.121861354405635E-002
  0.164604795995241      -0.503983436368145      -0.357437512286151     
 -0.667514678053942      -0.188078165724608      -0.272350887656963     
  0.397096319943734       0.341676707103243      -0.398513205776804     
 -0.185988245028775       0.229966723151570      -3.428405749167795E-002
 -0.239840245152010       7.482572842659461E-002 -1.148551671823625E-002
 -0.343693680052272       0.304626456545687       -1.18495280599002     
 -0.230278713616816      -0.442219502088046       0.253285777747947     
 -0.739912590772459      -7.354282848723191E-002 -0.415635774846365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.8295959590968        6.35532539045905        6.09994315566791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.80933869627475       -7.84195968953308        17.3551177882669     
**************************************************
     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
--------------------------------------------------
  4.104981289190332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78824048784174       5.227175401299131E-002 -3.096930593819633E-002
  4.947093834891882E-002   7.87586589859120       4.012665221395985E-002
 -3.997902494864383E-002 -4.354404391692885E-002   7.69514284380407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.30578188571052        7.35046613439043        1.39810184450148     
   5.34770051879931        7.34740186195006        1.33578000185588     
   1.37052126334863        3.39318088297061        1.43361668262425     
  0.990345924564052        7.09395451900628        5.29175941462280     
   5.16345518968805        3.43605619078437        1.50503071699305     
   4.87207783859264        7.08598264350763        5.25189657066981     
  0.854581610063931        3.21902641231240        5.29785410605234     
   4.81717975158155        3.06380104524662        5.18899972365914     
   3.11552440215562        1.25174245136269        3.25960062703249     
   6.98306093676544        1.28061141566850        3.25065523360654     
   3.10444457360493        5.31372583439368        3.36827664716244     
   7.04443269317850        5.31472991729258        3.24388929003312     
   3.04384632021853        1.24024111660829        7.12725949433357     
   7.01105304762705        1.30624769443192        7.12677391092164     
   3.05451473349373        5.16422384924393        7.12930711589129     
   6.99216755807615        5.26163466848984        7.19749371942931     
   3.38559080960573       0.963624756938327        1.33508427424784     
   2.77238111370191        7.18728966229138        3.69524124532456     
   1.17327952508366        1.54188602676435        3.00496209674128     
   6.66197686036491        1.48492565921776        1.35691467970648     
   7.31069931368702        7.20055760504590        3.07975116047482     
   5.01209597322616        1.00659829255476        3.65879626249220     
   2.78898436667355        5.51345605463279        1.43797034839237     
   3.44255076476160        3.26711087816003        2.94233666574266     
   1.13870776574977        5.00326824754594        3.69410474713793     
   7.23066154951678        5.02278689013285        1.38015176061763     
   6.68177722532701        3.23709159121514        3.53606722815738     
   5.10917689706621        5.52175148214308        3.07409698554271     
   2.85501937349252        1.58225359909342        5.15781444337305     
   2.78083907662842        7.11428620273057        6.92991894659331     
   1.17327180513573        1.57872392900195        7.47933674037278     
   7.31281871088754        1.10299494390053        5.18042875761335     
   7.36039232160347        7.23403288999167        7.49427679500670     
   5.07560853871236       0.886873462272597        6.81696268827618     
   3.32378826839716        4.97156862417263        5.21677155335747     
   3.34973659953171        3.27451350608933        7.46864136421615     
   1.11336594484241        4.87614663461142        6.97836121801327     
   6.79700010229642        5.56015670434563        5.22769576893876     
   6.70317729579052        3.24598524208821        6.78800765170525     
   5.02752746532443        5.48188156286825        7.36508362225795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.895128172109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.509402132641371       0.220970027322001       0.392696564360539     
 -0.664838731999013      -0.656429148729129       0.268165557696062     
  0.158533902197924       4.240609674251669E-003  0.264883877023709     
  0.508554021366818      -0.619897037330541      -1.723660804579538E-002
  0.304158210667406       0.358857100896126       -1.36254461899391     
 -0.118435261894921      -0.630208104576125      -0.267136721836248     
  0.226170059711872      -0.351659502944857      -0.712535733703928     
  0.808074967929396       0.172916707001858       0.618294703659809     
 -0.573033091486505       5.816982801797180E-002  0.108206961975816     
  0.159664877553042       0.291622998394538       0.693075171366748     
 -0.114606950744042      -0.602728782474829      -0.814381111987449     
 -0.385350570753705      -0.814452263589424        1.14566855870641     
  0.698188736858515       0.216775829797225      -3.696615950905942E-002
 -0.410755208844464       7.186237906336941E-002 -8.051182153420938E-002
  0.372637795207675       0.566899028570994       0.467833350298486     
 -0.450792213795088      -0.548955838868707       -1.04265849042279     
 -3.848742950224764E-002 -2.989391988734289E-003  0.379892787876479     
  0.428578173950562       0.287616118497851      -0.475246300661064     
 -0.313568463377374       6.450446610481932E-002 -0.303142713848575     
  0.126581110029267       0.399174870497658      -0.332697038269793     
  9.153491815731081E-002  0.869143245466952      -0.347706405295839     
  0.516419507822789       8.342162436163549E-002 -0.576871091846874     
  0.312358515531688      -0.332660454286284      -0.187065441515041     
 -0.825741483403765      -1.729154151813634E-002  0.852416671231844     
  0.481597476381445      -0.314603419603521      -0.440352276667793     
  7.386883257459281E-002 -0.188050279341041       0.211953057510588     
  0.217135688683768       0.186630792082347      -0.124982806380505     
 -0.816583518861145       0.241811458618784      -0.276063811305270     
 -0.276942256823979       0.125094969005396       0.624170907492930     
  3.165383811649081E-002  0.754732282831212      -0.207367567842656     
 -0.403708793203461      -0.124185834750448      -0.354312920597861     
 -0.206691642445633       0.181048206403175       0.390038273870352     
 -0.414325311968454      -0.224247634602405      -0.388017924479623     
 -0.577104167677021       0.671612666313531       0.383364069466029     
  0.175822998518765      -0.167055050775443       0.630053663332217     
  4.902991099173821E-002 -0.889855104927240      -7.539160021022115E-002
  3.566146733084957E-002  0.220589823299584       0.137198205784943     
  8.158904248618004E-002  4.015156304263820E-002  0.155741367114072     
 -0.143087924181019       9.744954077363929E-002  0.341111404655012     
  0.366549410127466       0.302031606725935       0.353931966816364     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0024854560891        7.82687888755795        8.50908884234271     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.95237666264845       -5.75932856712429        17.4881943846734     
**************************************************
     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
--------------------------------------------------
  4.104981289190332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87514234217114       5.479765962043742E-002  9.392005921324104E-002
  4.879941896625466E-002   7.81718038634681       9.853225696495085E-002
 -3.994027567038425E-002 -4.350183927904638E-002   7.68768440200014     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.25088522463303        7.36922325508705        1.57187757977472     
   5.21214120474735        7.17099470461232        1.66473893548890     
   1.26618418418457        3.36669488936135        1.48072379262247     
   1.01985607957383        6.96711222467870        5.36119801991583     
   5.13508114419748        3.37775393281563        1.49565891033362     
   4.80597226719095        6.99356281332401        5.49339135329873     
   1.13315223015011        3.07699994402568        5.32699108402069     
   5.08795722651173        3.02374092212018        5.45122242014650     
   3.09849553355086        1.31449281737554        3.32399046833388     
   7.04404941698598        1.22320428411340        3.46966028037441     
   3.07759671998329        5.19047660221657        3.40920694251075     
   7.03312641078197        5.18113008939729        3.54384866539793     
   3.12377142468167        1.21770139208401        7.23754858394868     
   7.02148148814394        1.21125200723293        7.33109307788156     
   3.02187579597626        5.18938817795405        7.30182890604679     
   7.05817112344295        5.21505366409230        7.37365409263650     
   3.36677880438574       0.976157233680712        1.44172669637697     
   2.90356043636741        7.07731842724833        3.72831193975636     
   1.10067597119345        1.52309551804804        3.03291371825034     
   6.71690885911331        1.40458736899183        1.53613415762505     
   7.37124759075687        7.13419285967351        3.22865282873409     
   5.00866762849606       0.941898830907496        3.71665175793186     
   2.83050896352786        5.51046842657975        1.50565257812037     
   3.27135987428879        3.23946083118795        3.16983487905232     
   1.12566049572094        4.93550354478788        3.76776990990424     
   7.35206423383121        4.93811344895049        1.59030442091412     
   6.69647825485802        3.12609951423420        3.75158640026328     
   5.09811233851159        5.37044090180994        3.30735288244992     
   2.94292562883573        1.59279566465624        5.29925825158612     
   2.81612788727014        7.16106945472222        6.95042260679714     
   1.12365642669920        1.41650243918367        7.54468926552920     
   7.33086073006521        1.09119261909805        5.37014601253122     
   7.30750439977495        7.11416669412495        7.57231989137298     
   5.04400705249881        1.01455643187863        6.91073651139849     
   3.33133478993891        4.89391400516735        5.37580381190871     
   3.32047816031305        3.20004435501504        7.58605527083243     
   1.07675829243787        4.98220653813017        6.99080396737910     
   6.86326621521934        5.62969662665298        5.47439434512576     
   6.81477195981503        3.22431947379071        7.13889833641529     
   5.01929658245796        5.36471863439661        7.64049675135560     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.937389173239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.197366320393521      -0.271472793279384      -0.659373602160857     
  0.405010034045197       0.151064593151914       0.230990194595359     
  0.141831738538366      -0.341001195688871      -7.037483616579157E-002
  2.860065793135568E-002 -0.201068147091296       0.178855803232242     
  0.403489469242396      -0.151485488673477       0.432254050922998     
  0.489018031734440       4.677787960170734E-002 -0.768160780826499     
 -0.508767774285133       0.348722060980927      -0.110816536620828     
 -0.667080699292132       0.162147939008871      -0.509210600094474     
  0.297691766249375      -0.795454141054077       0.828827405750861     
 -0.819360759770834       0.413112314038216      -0.294744653029914     
  0.252212287077971      -0.432732983221738       0.953542817896293     
  0.315241287775159      -0.102998829593130      -5.939873973486403E-004
 -0.611862023554188       0.445843588314911       8.776780758635215E-003
 -2.843621134541049E-003  0.548449579280701      -0.464507409854756     
  0.444809213686985      -0.356971684924401      -0.294002242621798     
 -0.392099037839319      -0.156164166321569      -0.273580723533697     
  7.901152967936229E-002  1.771802361274343E-003  0.457314711347105     
 -0.257310453567341       0.729042836923539      -0.186982053266528     
  0.290691858101113       5.260691229745439E-002  0.322899489285406     
 -0.268840784256323       0.311955547218239      -0.259614833423714     
 -0.286274912690589      -2.441514122363809E-002  0.369134643898937     
  0.537911261266428       2.242547921652625E-002 -0.102569550966950     
 -3.126849199587426E-002 -0.177283572131811       4.211475780873587E-002
  0.260370276909164       0.196308669597190      -0.616188839405834     
 -3.073599975043161E-002 -0.343988208374383      -0.218767042100530     
 -0.637535942973202      -7.146291984134727E-003  0.644144113199585     
  0.455905529013488        1.07636086176666      -0.304806773470748     
 -0.229014409759418       8.927997607536058E-002 -0.609376034546779     
 -0.395827452016126      -0.116661911293372      -0.168400211423454     
  0.231222484689919      -0.420480446352403       0.231594174372908     
  0.222392518132043       0.496646125373673      -0.137469418572541     
  0.277066859654699       3.934920515474797E-002  0.437392696695298     
 -0.136284819922740       0.203383523195614       0.672944523865945     
  9.695665597274461E-002 -3.457555746061759E-002  0.717101106949242     
  0.116808858805039      -9.727632932229206E-002  0.437407069120725     
 -0.324991967697723      -8.865291719558280E-003 -2.186821376425974E-003
  0.681822105254984      -0.676811770783709       8.438933086181394E-002
 -0.501766333608115      -0.838987255141160      -0.789595590659097     
  3.831455090333608E-002  9.486625373481336E-003 -0.153690797082080     
  0.239317536283654       0.210209446047219      -6.183510215732727E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.61661396049501       0.993965884924617       -1.77557303953649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.72366476010211       -15.4853128020547        1.58021614647473     
**************************************************
     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
--------------------------------------------------
  4.104981289190332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92658044529481      -4.519142052764671E-002 -2.499318272384190E-002
  4.892630512482517E-002   7.74978661601420      -8.447642272766648E-003
 -4.025724129859344E-002 -4.384706944042074E-002   7.74869378851621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.27538305755065        7.10555306479538        1.47761882248292     
   5.19944197780725        7.12486955861336        1.44975875370528     
   1.32187429921294        3.11995537734812        1.53210071580308     
   1.10935636446917        6.71719434666409        5.41399112280344     
   5.25279965918009        3.32664013734418        1.45923525915161     
   4.99822702063461        6.88528220982840        5.29669198122655     
  0.863355304448968        2.91187673627639        5.38996715573487     
   4.85176170110329        2.96728927936759        5.36187622206220     
   3.04102320354451        1.17092075518358        3.41659374059540     
   7.04361968733811        1.13508318237063        3.46027162604796     
   3.12319962526608        5.02928849389438        3.46924935730541     
   7.07321430823501        4.92605654679992        3.49274795640598     
   3.05486805266716        1.15319873286594        7.28053668277010     
   7.00853313312134        1.09081542072869        7.28399263943232     
   3.09653802599039        5.02870074137711        7.33482781139902     
   7.01092429598982        4.88033553619419        7.32490637866507     
   3.15779780872794       0.862873514197690        1.47478854344169     
   2.87825865881755        6.94416624344355        3.76078100406414     
   1.13492625580916        1.46779168780346        3.19885276979713     
   6.78350794998534        1.40059653401234        1.50474017906539     
   7.39210752687647        6.86333020884758        3.11803082178657     
   5.03709156459032       0.855329223199713        3.61582047839197     
   2.90202916584831        5.36737630427395        1.55227742418226     
   3.46936847972952        3.12460291831732        3.09815747112932     
   1.11554805252573        4.64717329126799        3.89798271786089     
   7.31177575320179        4.58792958275048        1.52552012265286     
   6.77455179383344        2.95816570854015        3.80137907861354     
   5.17453096463239        5.35001771231012        3.16314793841036     
   2.84036187393821        1.49220768716582        5.34869801633917     
   2.88472370982174        6.94884880041455        7.04873830030626     
   1.10825477100184        1.38367019420236        7.54321230289979     
   7.26994319139013       0.784234300389548        5.35712382390486     
   7.22722222824432        6.94898545092847        7.64159512044098     
   5.05704548563137       0.923647882871948        7.09489977023250     
   3.47473424570020        4.87649397269700        5.38007857207660     
   3.33716288298324        3.09748682446567        7.63044564812222     
   1.15231173597115        4.71779485372575        7.09995654556659     
   6.81829365441821        5.17714341397900        5.39476145877651     
   6.72511913233215        3.00374784093282        6.98017176274610     
   5.07644129979106        5.27548246097930        7.64452808455517     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.957172452298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.812203880088332       0.116641613258969      -2.423450422341625E-002
  0.382058259971962       0.100846822641231       0.429949304545101     
  0.142890400727535       0.481952064653534      -0.251021410066360     
 -0.587051100524037      -1.559281594717260E-002 -2.983191463658355E-002
 -0.316327896049028      -0.609538293456351       0.136826397072123     
  0.298085542886062      -2.018172241213266E-002  0.245329545651888     
 -8.942886556028851E-002  2.827888800703553E-003  0.482284796390502     
  0.714004923362554      -0.413286249306267       0.210452147238782     
  0.920870344100893      -7.832663616300536E-002  0.204299083193156     
 -0.228481099014506       -1.18101187007667      -0.850114835862053     
  0.408357205437099       9.543771494477309E-002 -0.481332275976502     
  0.391516183512240       0.379595314858262      -0.289409605431402     
  7.201240837243313E-002  7.511963838835944E-002  0.325808209124606     
 -1.879636898371908E-002 -0.129463700460502       0.359704882410616     
  0.293492608960030      -0.361274731210623       0.298774736014356     
  0.664295574391273        1.27292328900973       2.900972963473140E-002
  0.460371008488448      -2.819299419808350E-002  0.377478533792561     
 -0.436890819035866       0.205839322174524      -0.132196620321073     
 -0.528237302995609      -0.145317944257439       0.110210743904750     
  0.207066446792916       0.124959696890734      -0.141754408580053     
  0.258733262615061       0.443857470208346       0.351676088570833     
 -0.133817991846371      -3.307026201243172E-002  0.307389859209262     
 -0.333618591941609      -0.416091184962922      -0.388549890416373     
 -0.562669148608662       6.380516825571289E-002  0.504210768011842     
  0.496178219623250       0.599560821301666      -0.725689543905934     
  0.346404196485074       0.145223048878511       4.992319611704196E-002
 -0.239746452538308       0.896026003155196      -0.211325364050513     
 -0.715179454982414      -0.245073661063036       3.917889160179209E-003
  0.263554007051999      -0.161874903994590      -0.101132666457346     
 -9.849481316499865E-002  0.397756216373853      -0.287640744179968     
 -0.317551287608058      -0.102981845411513      -9.888710663366887E-002
  0.224424378441214      -0.201936877674478       0.385931765496530     
  0.468107533839644       -1.08312998353987      -9.610454157581437E-002
 -0.701868769508061      -0.338296007013750      -0.343170651067765     
 -0.220287271704180      -0.207503443332093       0.356692756571574     
 -9.263953518942684E-003 -0.214565672176468      -0.114453160264408     
 -0.633819586893970       0.240587083654239      -0.114464323410395     
 -0.132305711397417       0.501951491203616      -5.641694538966897E-003
  8.418448857409939E-002  0.294747204227247       2.424776525304257E-002
  1.447520019033335E-002 -0.451254649854963      -0.494076438854276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8178343180570        6.56749490669680       -18.0714192972963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.56252929663814       -8.03393585532279        14.4176212362217     
**************************************************
     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
--------------------------------------------------
  4.104981289190332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75349689809461       1.924048842723443E-002  9.615342574199788E-002
  4.903698443937998E-002   7.86750453398662       0.114010039521275     
 -4.040534250525779E-002 -4.400837716264590E-002   7.77720023514206     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.23199036249082        7.23135779794771        1.70381292011778     
   5.23260698625965        7.02197632903438        1.81708679664997     
   1.16028181088018        3.16958578667180        1.59647097739373     
  0.901898162069993        6.78684399669972        5.66238546521707     
   5.05553921510793        3.13740525815149        1.63848312764992     
   4.71130654803874        6.81642171678685        5.63433327181946     
   1.02034576676148        3.01544113860942        5.43337747646431     
   4.89769836893980        2.86927886307360        5.55298081300096     
   2.99976463707682        1.07972594248750        3.63528772744818     
   6.91227012052227        1.23209932036880        3.65966997747294     
   3.05174312022232        5.03165633573579        3.57132823122383     
   6.91396101219550        5.06300263621565        3.59683159104682     
   2.98453814374237        1.04987226681831        7.40017283143327     
   6.91493070972115        1.13748751306653        7.48858326410286     
   3.01192725673924        4.95942561320076        7.53352054197696     
   6.82548869647384        5.00153709651232        7.50553118279055     
   3.35867421299581       0.775096272800042        1.58383383162523     
   2.74949285746363        6.96994166750841        3.93398775622362     
   1.06473692336138        1.33736573192072        3.28287225007437     
   6.63537666340487        1.44419564134503        1.64777699108927     
   7.17932010468442        6.98593663912628        3.42634807782301     
   4.97221941215742       0.848599702938235        4.03363793227962     
   2.78062726184084        5.28812384750129        1.64856869078275     
   3.31238416345300        3.00080846459069        3.21865058717214     
   1.09553529111772        4.77938769282245        3.81438823867542     
   7.06679187014579        4.68942514162574        1.65068718564268     
   6.72834734655334        3.08696228077333        3.83195873678663     
   4.95522187853179        5.30336227111113        3.36644144721451     
   2.68842736353777        1.41865663071147        5.52034257842052     
   2.66643726134533        6.98712962363392        7.22367293359344     
   1.09111401892417        1.31376171919393        7.73283717136977     
   7.24810090490466       0.921156674561755        5.62813781717624     
   7.09753958619887        6.99243351853387        7.93214369101476     
   4.96778408816869       0.836884278165371        7.11589641453815     
   3.27528015263015        4.69436116415203        5.54210104959422     
   3.21324840989050        2.99913693171982        7.78507931550878     
   1.08167390384532        4.68963941442013        7.22224358997774     
   6.58549542914001        5.26296186813228        5.56905202457052     
   6.57144589178471        3.10885325777302        7.18848804784773     
   4.89587959514119        5.26263976271332        7.81667948649819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.011975691683     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.406254208837194      -0.137808620160361      -6.224498736054768E-002
 -0.423461367470699       0.738751767076730      -0.639802890145188     
  0.701633617784715      -2.879709707741529E-002  7.061053731147102E-002
  0.191381038515261       0.153204039258624      -0.555918756649169     
 -0.564518519838245       0.354995592479784      -0.370312887541891     
  5.061029367236414E-002  0.425362425730950       1.595876597442731E-002
 -0.466023209045414       0.111971300902013       0.374929692311145     
 -0.123810847323868      -6.206273570829666E-002 -2.330286493537411E-002
  0.316231328583845      -4.719675073401965E-003 -0.794599974591477     
 -0.177533036374778       -1.46526103448264      -0.270411775570759     
 -0.524946089511481      -0.399495461308957       0.102169795730790     
  7.851346383892739E-002 -0.541060662671807       0.384702550360598     
  0.620869302372676       0.206920263698725       0.962424598704624     
 -0.797783282921648      -0.563668170423829       9.077724164230649E-003
 -0.416913047466699       0.299730438497837      -0.283240214358255     
  0.278401524854867       0.184865193906681       0.503489670129311     
 -0.308691774982375      -0.223145492585803       0.660373444519932     
  9.610653301878204E-002  0.167088585148304       0.169373392308602     
  0.248117712040019       1.709822645896935E-002 -0.392923851097961     
  0.348160607058436      -0.563542308298606       0.165602365962509     
 -5.794482418564900E-002  0.578343397532080      -2.472102732571558E-003
  9.987823787029788E-002  6.669903679254385E-002 -0.395779519712241     
 -0.261130032505791       0.129971323270795       0.174539576177890     
 -0.440130961700690       0.459747883212569       0.708371687519990     
  4.665470296416027E-002 -5.971166520992670E-003 -4.579524538797172E-002
  6.397298457768218E-002  0.463944279675491       0.547800831370198     
 -0.466280599920765       0.264368731233481       0.336398129292060     
  0.103177466177416      -0.187252221723657       0.136585710410969     
  0.563896983720828      -0.364884490978914      -0.550152671627374     
  0.313477306870316      -0.418980675100714      -0.182530463056202     
 -0.285613793658241       0.190171902377970       0.204490459782247     
  0.180084113714978       0.178976431242784      -0.506712570777672     
  0.380495576688304      -0.285851659562873      -0.160766839252406     
 -0.499599677350104      -5.252557578044752E-002  0.130814216583984     
 -2.477811670585196E-002  0.135860453356993       0.129960003227892     
  0.147790798364894       0.102491181819505      -0.120748861001119     
 -0.562021289539600       0.118309894321441      -7.922749611650971E-002
  0.346899363338073       0.297766085083275      -0.138404465098513     
  0.361527586342920      -0.428555731164801       0.117655413451154     
  0.461411294538351       8.682592407969929E-002 -0.327563060188298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.59752174505510       -9.32734353747293       -17.7478665960027     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.21273574498231       -17.2031845512003        4.93876891686730     
**************************************************
     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
--------------------------------------------------
  4.091963099992444E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80907310809822      -4.248024404890479E-002 -3.693016900247513E-002
  4.988202455761961E-002   7.87078090972822      -4.576270697943071E-002
 -4.021943984056254E-002 -4.380589714199240E-002   7.74141778266977     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.21684410549019        7.02700902660451        1.50802633807332     
   5.16169994744635        7.07809162580663        1.42726290767280     
   1.29999049822047        3.11526886121121        1.57599840782581     
   1.01460422077256        6.71331711480155        5.37634857158011     
   5.08952234187204        3.20225505016023        1.53343518967447     
   4.78795142023852        6.84710632309543        5.38464021824577     
  0.852300415026269        2.75245039588034        5.43744998720261     
   4.87467391322957        2.86138098943431        5.40946705052835     
   2.98566246338321       0.995956793002435        3.48180818635864     
   6.85303113110205       0.938670864131396        3.51810784029209     
   3.00866638357817        4.91946212396718        3.47200943977868     
   6.96167569719763        4.86332471506201        3.47438768346053     
   2.92997731850624       0.978094460434550        7.34386397488856     
   6.89722802369592       0.894381411479787        7.38008232169156     
   3.03106970953650        4.83933023571223        7.36264355113017     
   6.87383466409792        4.82809545505150        7.33201202290753     
   3.11756272957302       0.765796581424665        1.54588889691828     
   2.73928801382891        6.84806270752301        3.92565772821669     
   1.07764485769500        1.38854916782449        3.33387238649711     
   6.71757371107206        1.17231064502972        1.59195028214000     
   7.23915152780905        6.82541587353205        3.21080757138298     
   4.87019705388761       0.727853330347620        3.70092252196621     
   2.69546511474520        5.27486293161869        1.56634106929684     
   3.33582071953994        2.99208332984387        3.21577180816913     
   1.06435233453859        4.66100095725085        3.83586806888035     
   7.20769045785925        4.57303531137178        1.52359584413581     
   6.61674656839644        2.87108708708351        3.70687417139902     
   4.99756081171460        5.17964754155938        3.11773290722338     
   2.82114898739509        1.25378864741623        5.40779269900969     
   2.81025196525689        6.82890319131770        7.12759504199934     
   1.00398372436763        1.30613999023344        7.51341259840286     
   7.17422862055868       0.657240172786062        5.41618031587263     
   7.29265657858611        6.82547822814719        7.61335865487679     
   4.96824224150427       0.663259644474453        7.18390904093179     
   3.50690610796685        4.72124111687618        5.42650506959190     
   3.31370111517514        2.97837262439279        7.61487949801619     
   1.04544627844960        4.59350440596927        7.09442622838389     
   6.63785187553516        5.02767624431288        5.43137423168355     
   6.59732701021158        2.84697655207239        7.04783736654952     
   5.04439603075859        5.16450503257602       7.165639273807735E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.879814507221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.575217070616617       0.484195999475352       0.114776097924494     
 -2.479164432385953E-002 -0.242457729376671       0.827152788937770     
 -0.418629405366922      -0.399611124513842       5.548206557947433E-002
 -0.843588197024817      -0.416868597876038       0.941186603715327     
  0.594248047231872      -0.621009872161678       0.360128974633364     
  0.286016843478977      -0.494489154920650      -0.343757366603852     
 -0.200307015732056       0.510792738092290      -0.121566924862199     
  0.134038621724637      -0.345450041338831      -7.037934389644913E-002
 -0.210827620364786       0.363104538266718       0.283751216159984     
  0.627093849762668       6.300343462292875E-002 -0.654518703570745     
  0.666786184805540       0.197409777151849       0.735134256006785     
 -0.643264915647894       0.171754695817518      -2.557659903314275E-003
  0.560568101959734      -5.523305539486988E-002  0.186392192471762     
  0.194995591931016       0.565801286695998      -0.123362569753613     
 -0.322724390655563        1.16364470125132      -0.219172659434663     
   1.00425939874683       0.173469714965012       1.990851106403048E-002
  0.114604204438715      -0.270493516666355       0.153938036497663     
  0.684726760025762       0.311476069127953       -1.26919552816827     
 -0.402644622322249      -0.266903083900677      -0.318500023915449     
 -0.226140638105168       5.013836146739072E-002 -0.445038171191456     
  2.341434509596014E-002  0.157494749349816       0.106996870946996     
  0.762660676044339      -0.535144104781410       0.152933174836500     
  0.283955183621616      -0.978902874109220      -0.164357475985297     
 -0.312685518933665       4.038593634774785E-002 -0.278054281461211     
  0.623101795020181      -0.147300263839172      -3.951203982980053E-002
  0.231316820245170       7.664569480960040E-002  0.263519855618882     
  7.261984695131965E-002  0.296712564929245       0.212571142625943     
 -0.282786218552589       0.233598576331214      -2.900914391774421E-002
  5.783787391479729E-003  3.330996159127528E-002  0.438510217176903     
 -9.685854544043301E-002  0.372861552014419      -0.373308638297707     
  0.588956386028480      -0.143804363961941       0.398371080504509     
 -0.482590165727713       7.850002857941364E-003  0.167468941467441     
 -0.487184573457061      -0.280317578499380      -0.171795579567672     
 -0.624797821444093      -0.215624234592859      -8.996941915844550E-002
 -0.695497645889002       0.137984155406907       0.221787877334882     
 -0.355132934659583      -0.796476378896701       5.438742801617962E-002
  0.287970128943424      -8.788294818590212E-002 -0.147184386841517     
 -0.165912899734033       0.598116114779194      -0.447159251331549     
  3.303602773185450E-002  0.173110623822736       0.164501044366699     
 -0.406601559987212       0.112957820803932      -0.552026098071604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.402797741487615       -13.7060599065115       -13.2397844756519     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.03691168940680        1.39182459324334        16.2911790325103     
**************************************************
     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
--------------------------------------------------
  4.091963099992444E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79689988872011      -9.636287057052000E-002 -1.839308978894583E-002
  4.947764537508979E-002   7.87692885531632       4.012620686793134E-002
 -3.967332644198975E-002 -4.321108559148620E-002   7.63630214725277     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.24837695684383        6.85277132484954        1.65824952715517     
   5.20761393615099        6.77914950189808        1.62499371242710     
   1.25506118885725        2.86061325051713        1.70783977561289     
  0.856915768685924        6.36324985823977        5.52470314334269     
   5.10890319867492        2.93754622386277        1.63857107866653     
   4.72170144850549        6.57635511766290        5.42117433473949     
  0.957625405318730        2.64722755549179        5.46746175081512     
   4.86038021785587        2.49495476963362        5.45883860111474     
   2.98299596992719       0.846442749798169        3.52048398109803     
   6.96111384496866       0.680134096702661        3.52478676886167     
   3.07989582978903        4.75580497073193        3.55608756838829     
   6.85556406502259        4.67661326058917        3.55399749268737     
   3.01564286693577       0.765862895770310        7.33710033334136     
   6.87428711065606       0.739346629753543        7.32904577680615     
   3.10601680337694        4.69684514002851        7.34020874209827     
   6.90349099639773        4.61858475817583        7.36520318431655     
   3.30626927062610       0.480216939658620        1.58441828561535     
   2.76690956728615        6.73110911750076        3.81924054489246     
   1.07525844763180        1.03687962353260        3.25406738821160     
   6.68800169563362       0.943549304377803        1.58831376002879     
   7.24713233928481        6.59010932255150        3.34635300271582     
   4.95688987968948       0.528857281518161        3.68141281011189     
   2.89610667794042        4.98382211150837        1.59407432751300     
   3.18403619691693        2.78204437149846        3.33667588586893     
   1.08988488839305        4.52434575374664        3.82114605334985     
   7.22683692233553        4.33921807913482        1.63598070872378     
   6.59864088411034        2.75905085502574        3.78225397023439     
   4.97290724323475        5.06278440233017        3.30901508398378     
   2.83307280910019        1.06311600872565        5.38549709308576     
   2.75353596469451        6.66757088113137        7.07711497203204     
   1.05111101281404        1.14273537721547        7.63801031526580     
   7.24057699695788       0.527116546872944        5.44933199286091     
   7.14587597666582        6.55859484308773        7.63027902531512     
   4.96385730653432       0.407464752507185        7.08720447885757     
   3.30176791845158        4.48659438245295        5.47236936222339     
   3.28643471180654        2.67180756598827        7.61246988518337     
   1.10780733217870        4.40953305130975        7.10973441084643     
   6.57966973326958        4.94262229808945        5.47529096040213     
   6.54904381625274        2.66542750346434        7.08459816512439     
   5.04074586451034        4.82575442920681       0.101048778041403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.973067800885     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121451944173737       7.809236352319800E-003 -6.950901394865855E-002
 -0.295697488809338       0.133783684492343       0.109370559966327     
  0.104776254308127       0.376638118939769      -0.481690749637453     
  0.782471043632168       0.902001251329214      -0.265537218711051     
 -0.161643966330277      -0.637706014843835       0.148206580003982     
  0.210433021391363       0.312870193386053      -0.147431698755515     
 -5.944934123175052E-003 -7.375082950628412E-002 -6.424386841319958E-002
  1.322089812862006E-002  0.370452035183683      -8.277025910496243E-002
  0.716235417690644       -1.39826573078249      -0.436080415988081     
 -0.629129239285438       0.557874465653977      -2.804158000497648E-002
 -0.958996039351210      -2.944697193913860E-002 -5.970612799575644E-002
   1.10947121173285      -0.264842075527922       0.148815690395321     
 -0.182028692883475      -0.252702077121314      -4.381476454822220E-002
  0.746030345867927      -0.624932187795378       0.247540783174122     
  -1.02957666724355      -0.492797319898515       0.657845276484448     
  0.171039846041805      -0.313706355856781       0.157473273950814     
 -0.541524677057622       0.219618561898475       0.384073940959979     
 -7.301242432638690E-002 -0.305918280124583      -5.809485969229927E-002
 -0.413762970978704       0.152476422259447      -0.121789521658477     
 -0.178978186718327       0.130791411328605       0.181348750009825     
 -0.115221768295023       0.546455843251496      -0.268921510382911     
  0.403542376727113      -0.219089661763757       0.651301489449505     
 -0.555926272300011      -4.857452020290579E-003  0.521908923418090     
  0.603447799172777       0.346147147308228      -0.420456383509584     
 -0.206101506152699      -0.295296302814217       0.219773776133960     
 -0.258096017487538       0.336416937273753       0.123508836123577     
  0.376891840058861      -0.586408244717573      -4.446000649662604E-002
  5.942682063300093E-002 -0.184612587264899      -0.217413819061710     
 -0.223914908263800       0.165715587351385       0.681548481075970     
  1.692059395544068E-002  0.141686639647598       1.377288579530066E-002
  2.648906458365399E-002 -0.435843721738127      -0.241531178154889     
 -0.293041043716799      -0.121992858289908      -0.301177170081468     
  0.378615986272428       0.226687623924718       0.191126161260713     
 -0.248273429949973       6.167180731027400E-002 -0.187942944507617     
  0.322729123081979      -0.151066309397788      -0.274925188835479     
  4.594745269864680E-002  0.303283618035203       1.806854558531583E-002
 -0.442802879364353       0.104927820912681      -4.609160448412246E-002
  5.351645667780144E-002 -0.132164341978379      -0.287797364084372     
  0.463291447329661       0.332304001834471       5.126959017887307E-002
  8.921643616474559E-002  0.797649161382395      -0.364445382096112     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.1324693601725       0.459389025645612        18.7375595880336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.9109383992871       -6.09185191835420        15.4858284037988     
**************************************************
     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
--------------------------------------------------
  4.091963099992444E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77269408560116      -5.604250307942113E-002 -2.243840885357816E-002
  4.981139760607612E-002   7.90234340039812       6.510287925239840E-003
 -3.977430407512764E-002 -4.332106762575771E-002   7.65573827187115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.25336921440627        6.84947300862774        1.62421648251149     
   5.18727614269411        6.85662926903613        1.60400202986486     
   1.26307031358268        2.84493248367541        1.68357233415486     
  0.863199795510649        6.36395456057006        5.47585380347098     
   5.10764264005468        2.97142897993508        1.65913204813459     
   4.73533742287409        6.62440806994576        5.39849829825118     
  0.957396423514109        2.66189221924957        5.48453858607316     
   4.82453067067461        2.52627869403800        5.45477398332509     
   2.97273115789037       0.820192645224994        3.53699891730280     
   6.93780352621308       0.752344032971273        3.54778611771317     
   3.01131703243281        4.78376817544049        3.54373587581469     
   6.92134552715070        4.67100858433182        3.54488640822773     
   2.98209313901735       0.752324683798006        7.32388191020765     
   6.86786408784309       0.733481732599342        7.39607056636133     
   3.11276608830633        4.64647789805877        7.36523872799597     
   6.85623890274393        4.63570251289780        7.36010636010497     
   3.27179523777294       0.615089719279819        1.60777770791262     
   2.68454432587566        6.76576484955497        3.83231891591785     
   1.09286450874557        1.13157626373038        3.28815489450172     
   6.70033202572991       0.956008303693412        1.64358202260198     
   7.26623770106096        6.67830835630239        3.32959451205383     
   4.95611882864307       0.565566849683368        3.79558852784445     
   2.83204158739807        4.91875604040214        1.66828975608260     
   3.12198751322913        2.83684269541215        3.36854231961268     
   1.06620169541676        4.50319631564477        3.79608610333807     
   7.15566124889135        4.33556432966804        1.61130925352816     
   6.68330840051311        2.77662899375914        3.76571086632865     
   4.96546904786162        5.01021882563326        3.30367213284098     
   2.87060022688374        1.05901421832972        5.46110895674718     
   2.71936816010564        6.64144851143392        7.14148692567417     
   1.09464774596739        1.05921304685542        7.62878154937249     
   7.17615401489234       0.611783064162480        5.44370740374557     
   7.22549280426382        6.70893385523463      -3.629172901315829E-004
   4.96596457825120       0.372914478692603        7.04012845046986     
   3.33889516409054        4.52557629287841        5.43017618366198     
   3.33921603945062        2.74439851794560        7.56370075676364     
   1.05836324036024        4.37666223902556        7.07420501969458     
   6.61872092694584        5.07397602030173        5.42387976703597     
   6.56469527254638        2.70416866740566        7.15501686655483     
   5.04220960839619        4.93611727504539       4.287678949595281E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.896374290613     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.265570223693892E-002  0.231076531369719      -9.206174417331153E-002
 -5.938099055740789E-002 -0.241918061993463       0.318682739862380     
 -6.135076030097576E-002  0.253256366755387      -0.273511607604158     
  0.737238574400755        1.34825846126655       0.296222445057623     
 -0.291470195537617      -0.367410593379879       0.155654544374632     
  5.329708731714847E-002 -0.211836149331603      -0.201614768632842     
 -9.350356985908811E-002 -0.607434877234841      -0.432965743889908     
  0.492019835126452       0.392781683811032      -7.583659973759900E-002
  0.364453554538213      -0.273832852699686       1.502242840849822E-002
 -2.544217308447885E-002  0.145151929695057       9.445967551085017E-002
  9.186825402115834E-002 -0.165556439650788       0.544203187105639     
 -0.543676148457383       0.830260890602936      -0.335214185048879     
  0.486911091449610      -0.192514720674487       0.673373352752978     
  0.648153512388243      -9.042510336072697E-002 -0.680721881224774     
  -1.30663651521791       0.840926213460885       8.699735872373170E-003
  0.611883443105395       0.229127661553119       0.145604252985270     
 -4.352787286794431E-003 -0.383338301906337       0.173493186655004     
  0.409565645548936      -0.237235436219605      -0.474999354530316     
 -0.436360913098740      -0.241115895552002      -3.814262095242241E-002
 -0.386067156567688       0.188857103979049      -0.274444974417132     
 -0.351313012060845       1.415018849301760E-002 -0.409792475552827     
 -4.227692488231264E-002 -0.282365303176309      -9.693061755896985E-002
 -0.283723251894508       0.216038124452642      -0.928575572450847     
  0.921308352009231      -0.624798324965620      -0.290585538316207     
  0.118531918362876      -9.388663592204080E-002  0.325386722141729     
  0.190642679410398       0.354908476461811       0.147693530854782     
 -0.263923166683326      -0.602758766488095       0.264171186194193     
  0.280928642653315       0.249555226727783      -0.558090643176245     
 -0.573588283501512       4.439501754037500E-002 -0.406364697255336     
  0.207407364115271       0.146381556930881       3.928090171402837E-002
 -0.412555761952145       0.106701265373560      -4.961390497617121E-002
  0.126764015533741      -0.329095810440502       0.298755346126388     
  7.275620956420524E-003 -0.491438912059557       0.144708358052201     
 -0.356031544069252       0.449032985496025       0.789274186069930     
 -9.594821339422568E-002 -7.649847981309804E-002  0.674557895115833     
  2.740057026494904E-002 -0.631460344068437       0.139633657424932     
  5.487996203379663E-002  0.387023703416770       0.279909553493887     
 -8.278813971397456E-002 -0.800677366821687       0.462631152620193     
 -1.583137967298017E-002 -8.679824772906669E-002 -0.299661329072669     
 -0.173062599341644       0.606171036176279      -7.075211743722656E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.0308136074925       7.473566244909600E-002   12.2195008021789     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.5194753478334       -1.45431736492187        17.5697186013726     
**************************************************
     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
--------------------------------------------------
  4.091963099992444E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75557591080234      -6.207898064093871E-003 -1.311756997355903E-002
  5.009054125041861E-002   7.92677339428985      -1.772548658966717E-002
 -3.992442824781389E-002 -4.348457870629120E-002   7.68463409798521     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.25718376747887        6.84658536507328        1.60479148473815     
   5.17074344573516        6.92924351819652        1.60528707052058     
   1.27406236639603        2.83798607515104        1.65741867544080     
  0.888537445767714        6.39314571888892        5.45685183639207     
   5.09745883644841        2.99397040396028        1.69805818008335     
   4.75244364185610        6.67687613501776        5.39308261796973     
  0.957135926551388        2.66174854070991        5.50964303515823     
   4.80763781698792        2.57506299406874        5.46327114041298     
   2.99308852949419       0.787678522627233        3.55923466765291     
   6.90649930060963       0.848113681367495        3.59077979027410     
   2.96711677237218        4.80315330990402        3.55745550514451     
   6.97840191547405        4.72001922399433        3.53144117863185     
   2.97578302065649       0.733294630704428        7.37208354944390     
   6.90553387025637       0.741655278604656        7.43776999928729     
   3.03967146379368        4.64968769588282        7.42161454703022     
   6.84903113738411        4.67774366510316        7.38141270632987     
   3.22308395519350       0.663442956571096        1.65955332908606     
   2.66099148477106        6.76389170258683        3.80663012750266     
   1.05725600907732        1.13529260037224        3.33437135070639     
   6.62128242876982        1.01477556607750        1.68068965903065     
   7.23363577958360        6.77028676937476        3.24484178781533     
   4.94454559243784       0.546717009026074        3.90083890985590     
   2.69302617568477        4.90486695590192        1.62215916815877     
   3.24433214683848        2.78947621403598        3.32786492641706     
   1.07187801186754        4.45406793298563        3.84061775646092     
   7.11125078922460        4.42484256623896        1.61994412447287     
   6.69980677724968        2.72397048451082        3.83201278306545     
   4.99683993073459        4.98978663907835        3.22586208844567     
   2.79877410501353        1.04959193553071        5.50807932006230     
   2.74570517944693        6.64716015455721        7.22255652565031     
   1.06115269705468       0.991570051838998        7.63766558044845     
   7.16370020665888       0.624579502021252        5.49404956708229     
   7.28288154747492        6.74490046498986       4.624684272705952E-002
   4.90189905454863       0.418037732621315        7.13535066097720     
   3.36609779821993        4.55076199542318        5.49332804667170     
   3.40100235710631        2.73632147441440        7.56715983993862     
   1.02497474232034        4.41907092375191        7.09943775065515     
   6.65784829230213        5.05182372772158        5.49639514545124     
   6.59184601939595        2.72278698065388        7.19569921992701     
   4.99499600496944        5.17256766926116      -1.111825293147439E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.897219975632     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.149529148378784       0.559960790847246      -0.175775104477028     
  0.171939348132317      -0.295644036598110       4.771670395377877E-002
 -0.243709224418334      -0.300358201615815      -1.470855288422347E-002
  0.499865131493816        1.42032711651445       0.830332167349695     
 -0.173551013280329      -0.199213502935032      -0.510811742731777     
  9.925060398902640E-002 -0.624844348964619       0.627727438022648     
 -0.394017365886846      -0.852070628372079      -0.199181537136697     
  0.599745301786086       0.147051605335436       0.428199312246514     
 -0.487503516921911       0.482721387876303       0.204647878415781     
  0.125821896945787       -1.13745245014564      -6.301832487891421E-002
   1.10452622460546      -0.665511636938336       7.667076390070983E-002
  -1.70520225144189       0.529557400489565      -0.101056756914452     
  0.302063710717715       2.048024875623963E-002  0.669039159234292     
 -0.639267745129913       0.233264414455236      -0.501370704149070     
 -4.712727416214323E-002   1.41927719477121      -0.555014414392568     
 -6.474073525368854E-002  0.576835073952461       0.712737769017248     
  0.156545130123974      -0.625176953684604      -2.955337281160272E-002
  0.552081216280677      -0.519724493145484      -0.234174411624739     
  0.437894971960254       4.935998104622129E-002 -0.268040865214175     
 -2.492859669289178E-002  0.228113321333563      -0.439447995496065     
 -0.274029230080387      -0.551498394155839       0.428872786157290     
 -0.133128743436901      -6.816309804392487E-002 -0.381256126145466     
  0.160176979212865      -0.168824017469886       0.345133629309153     
  0.153951281352441       0.235590918564871       0.190168096391846     
  0.509878593134204       2.536942000436877E-002  0.115548671993518     
  0.608517892097449      -0.110611848577384       0.281928488533993     
 -0.427258579498542        1.04238937103503       1.770364431849902E-002
 -0.354925406475920       0.383950070007321       0.102634762995867     
 -9.501801803301575E-002 -9.802141137016811E-002 -0.713989824380782     
 -0.194627150306327       0.260143125397647      -0.413094800590720     
  0.245017050638552       0.569511944351366       0.285318289545933     
  0.183514209194134      -0.615862603612365       0.343447024801717     
 -0.397658548353926      -0.292872670028440      -0.382261418100309     
  0.389651927498069       6.746402184297630E-002  0.242041813278959     
 -0.401467072769011       3.222872611535786E-002 -0.237945718208068     
 -0.378896859754988      -0.203760211761928       0.305450028144469     
  0.542879612953654      -0.166561485191217       0.110120746920077     
 -0.237247553195544      -0.254337270948199      -0.830974250947170     
 -0.119198873757020       0.152501737845610      -0.299023656889026     
  9.762460521858163E-002 -0.679605689790401      -1.226867306912027E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.3074279036600       -11.5076902511144        2.05816237309684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.04594295414503       0.728426019922498        13.9601056642057     
**************************************************
     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
--------------------------------------------------
  4.091963099992444E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79573765904408       6.334522955885499E-002  6.016706660559535E-002
  4.968783848066624E-002   7.97039514397466       0.113649734835983     
 -3.961542732627738E-002 -4.314802348165360E-002   7.62515775419644     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.33915555793494        6.66994889081344        1.88099721332371     
   5.31724435985935        6.48104119794042        1.88887742956376     
   1.47176797877755        2.49973882892132        1.78417514630126     
   1.12530394204707        6.21581053600206        5.62634965188040     
   5.31242565863672        2.49721951647388        1.75594392079363     
   5.01307362752782        6.19806716635290        5.70894090147532     
  0.877428847929965        2.25149192422304        5.59091998046587     
   4.89450295704480        2.18517088182538        5.61352696484104     
   3.16276956182719       0.396072568015345        3.67987431196242     
   6.97990996878775       0.348646052423458        3.74274899098386     
   3.24690921308796        4.36015477797934        3.77984165395932     
   7.08611714597575        4.36099301062443        3.82570184275963     
   3.09531040751111       0.367165109552981        7.48934423922597     
   7.03795802913391       0.370590058307939        7.50860550296853     
   3.11767509514378        4.39129483591225        7.59486691533473     
   7.16540320613242        4.43160228871766        7.63177946302830     
   3.39492775062844       0.161944864975871        1.79247413483671     
   2.88670365771001        6.35158327549582        4.12588849585973     
   1.22417244018216       0.622542355413732        3.49604600258556     
   6.65966865557011       0.598614811013231        1.82898885943797     
   7.24446067252682        6.38499382441314        3.47189472186225     
   5.05907856950075       0.148188637134791        3.98420396251568     
   2.93102619140659        4.54183248081120        1.84137145410392     
   3.53579876003407        2.37600171820048        3.55574406516816     
   1.27556273497572        4.09963282137559        4.10699451011799     
   7.37010133586289        4.15902145209106        1.94579541577763     
   6.82076818565477        2.36324256146496        3.97760608818913     
   5.14800275692818        4.63381577001721        3.47151013475553     
   2.78858164300011       0.748598731742249        5.58534348404831     
   2.82692181422710        6.36839194670197        7.33856029654424     
   1.18046206184520       0.679901374213582       0.187777068529863     
   7.31232726584403       0.119684987552228        5.56200988511988     
   7.48058114144817        6.45111448229424       0.320078003388623     
   5.01935241515877       0.106806454222455        7.15533238732122     
   3.52645081395149        4.12593568255854        5.66375214561534     
   3.47974423609353        2.40398031655578       0.231507007395182     
   1.21681430692688        3.98847584323076        7.35310474047366     
   6.82974450249307        4.65330373591337        5.77265065497150     
   6.70839139354049        2.37234563480120        7.26573656414371     
   5.14581748357305        4.78492342405523       0.277389237857429     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.821257001102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.357673854292446      -0.790343716016318       0.188668338992613     
 -0.194124256980694      -8.541319838191731E-002  0.160097850297943     
  0.112490475500077       8.956980929623613E-002  0.818715805646411     
  0.299199954245494      -0.297618967643619       0.347374962071298     
 -0.488727512723441       0.860005572967992       0.441006993032443     
 -0.581971092079031       0.311816222915580      -0.175070858049665     
  0.555781649258563      -7.709178050468969E-003 -0.203438452242389     
  0.261715839148333      -0.217742293413119       0.189946898764842     
 -0.334709338356412       0.123661472895423       0.658560517988284     
  0.429527914917143       0.806832627598188      -0.748724691359379     
 -0.794719142244035      -0.185113854644246      -0.337046679438110     
 -0.135432141435236       0.317127174356834      -0.465522640721549     
  7.330127208378596E-002  0.230087057717680      -7.052045287187193E-002
 -0.733431871739489       0.411184350783862      -6.935563174551536E-002
  0.902931097015371      -0.500786542284796      -0.160179132410513     
  -1.29164174242466      -0.540924074383083       0.596983559558277     
 -4.929362063860077E-002 -0.322274541540291      -0.107881107467812     
  0.681829237822225       0.134155159943132      -0.710864917173016     
 -0.752355725400515       4.034275033490831E-002 -0.901076336100871     
  0.627119795966876      -0.254768540508967      -0.640045966131925     
  0.372154395257925      -0.118347598592340       0.712804425552131     
  0.242888509144634      -0.290864142151253       0.308482146528903     
 -0.488536370418703       0.645103431347101       0.394074656007334     
 -0.311966519665952       0.198654785050146      -0.782391272028278     
 -0.270799616846383      -9.379559470684348E-002 -8.391800993957398E-002
  8.249260698250296E-002 -0.293849042955842      -0.507876173713863     
 -0.214084200416589       4.225995710441125E-002  0.301307653610562     
  0.134284881015144       6.671553787297665E-002  0.255777252513229     
  0.444087372133069      -0.435964116309913       0.427940439887256     
  5.295719688810112E-002  8.754214035709319E-003 -0.108379980611588     
  0.130551575954096       0.210744794083718      -0.109009384065713     
 -0.151252716816938      -7.511175536528902E-002   1.51638395924230     
 -0.385694462851918      -0.253042025045084      -0.370292556026425     
  0.444419731592388      -0.228798456656722       0.269474899945292     
 -0.238785520073130       0.567250814827291       0.568886650266338     
 -0.120374975910048      -3.174707327016935E-002 -0.237395718025868     
  5.779631513796035E-002  5.127004540560255E-002 -0.291667507310547     
  0.493309358232337       0.167761799121862      -0.827305842467801     
  0.333028159342025       7.193216190744008E-003  0.220397643570563     
  0.447263144322553      -0.267804811549775      -0.474301016865502     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.34656993483269       -17.3363932174647        12.3144000473686     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23157089532414       -14.1215674182839        11.2075518027922     
**************************************************
     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
--------------------------------------------------
  4.053145711186423E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89417180526952       0.106521889389245      -4.064513116073962E-002
  5.012661460710110E-002   7.97246306945371       3.113810530831920E-002
 -3.923149793347232E-002 -4.272985824705434E-002   7.55125921555824     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.27757927694333        6.22953836216903        1.84933316659738     
   5.30294841486025        6.22787219520432        1.73616875885525     
   1.46968000448178        2.13883455196820        1.69957333643413     
  0.981882809831316        5.67323998374993        5.57867971968710     
   5.27138318175290        2.41434345422046        1.67939883340137     
   4.77938165115797        5.98733079921846        5.51342022359232     
  0.919625381498728        1.80278509482446        5.45466413428652     
   4.96579009560676        1.90347863376628        5.44761843739537     
   3.19033323001236       9.798736521465808E-002   3.63127999423283     
   7.06611636380387       0.156341265076661        3.64732604768589     
   3.16043685425623        4.02846502102434        3.64897807440541     
   7.06567076182263        4.11784351362235        3.61303470329258     
   3.16537605087000       4.996402611324895E-002   7.42059545158217     
   7.06827992104734       0.113292027968268        7.44175282855870     
   3.06047481523688        4.05867618397182        7.40536976312501     
   7.08687261407190        4.05687175921606        7.42903583214853     
   3.46970752211200        7.72218892567970        1.78932704636456     
   2.89235761449697        6.04974104084494        3.90246802282585     
   1.17866409101969       0.360184263228356        3.45760571385330     
   6.90229763224910       0.389174175855673        1.80053783065917     
   7.31156106542161        6.11675653467482        3.38608599778389     
   5.05812881619451        7.82229900476930        3.89566781279120     
   2.79907060489954        4.28913108591293        1.72516311395735     
   3.54165671823302        2.10605274118022        3.34154096285921     
   1.13569927695426        3.75413556458161        3.94990709267235     
   7.34869247556777        3.76559994639694        1.77890813087396     
   6.65865668121813        2.08553858535556        3.88397047711321     
   5.07904011867703        4.44403833560277        3.37682058626791     
   2.93757034266794       0.438253455626905        5.50255236099049     
   2.77960268485453        6.02590187031648        7.04548981780175     
   1.20487537992255       0.346230039991944       0.182453291908173     
   7.40823031314231        7.84342244754829        5.58981108570934     
   7.43773333675486        6.08641891308011       0.138031517543946     
   5.12247811864357        7.73151191265310        7.17702562528063     
   3.35585812208924        3.80291709574250        5.50255814134702     
   3.41194963932962        2.08117748073632       0.179064627266261     
   1.18855498978145        3.69400847290886        7.10334414325063     
   6.72794293180894        4.34124938983313        5.55116779994720     
   6.79879938126434        2.06082192704998        7.13893929993057     
   5.13009571435703        4.38052081294256       0.179909946069678     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.852670718014     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.156069145380103       0.246256561331562      -0.174462857382630     
  0.474534299836099      -0.137998501730353       0.481101531300009     
 -0.454889060479323      -4.473777123888613E-003  0.523727851111530     
 -9.864668248968685E-002  0.481438686941570      -0.220445097421201     
  3.972611108085173E-002 -0.732290609877418       0.162269763283376     
  0.631997160029753      -0.393916323562559      -0.248528998518140     
  0.262019714793807       0.466426020044708       0.456523724171459     
 -0.152180759805772       0.288462563966008       0.898429017368718     
  -1.43747339748870       9.969934927567883E-002 -0.285069841644496     
 -0.404233898847822      -0.365255312741313       4.776645565547506E-002
 -0.324603154772119       0.445536893105579      -0.491830797327408     
 -0.254009350160003      -0.232339147023549       0.724970447469213     
 -0.872472472994271       0.125577687838891      -0.306172892682434     
  0.153435319046339      -0.388875786421664       0.118913333417255     
  0.870510415599330      -0.482327131723815      -0.275886949883592     
 -0.288133298183175       0.109829897243983      -0.454031707032034     
 -0.673023842669667       5.638583710042093E-002 -0.276732507748421     
 -0.377345640561442      -0.216620982491081       0.182956880275140     
 -0.137540932638183       0.139717033418932      -0.492767915097392     
 -0.503510296606386      -0.204792098599841      -0.918070481215447     
  0.349155096031202      -1.618590570406156E-002 -7.888117455664648E-002
   1.89733131661133      -0.470856188502285       0.509440057166056     
  0.112571110939543       0.207885522331926       0.276427592434628     
 -0.578414032704211      -0.132843269025146       4.607849830473477E-002
 -5.639369196979748E-002 -0.293622773645457      -1.900957202107219E-002
  0.197707282732425       0.369525461876903      -0.434252542898181     
  0.933416203910408       0.355649951096147      -0.170369241299303     
  0.223579120675715      -0.153548162144431      -0.333969022883606     
  0.113488396973488      -0.132331131733555       0.280447192472803     
  0.463364558264261       0.348643494625409       0.520380184694488     
  5.560943318141222E-002 -0.184728228897252      -0.236739024615393     
 -0.233712858112402       0.128256620920630      -0.383900139729324     
  4.576790699617708E-003 -8.444707499855018E-003  0.308488329862078     
  0.221523371328450       0.169806438495015       0.217897120669436     
  0.439216069632666       0.112978235343895       0.552799074910380     
  0.164335850417366       2.121088000335609E-002 -8.409857951874103E-002
  -1.01096024598178      -0.249719404220590       0.230955539192758     
  0.350270948704324       0.152691313071257      -0.408725535127758     
 -5.792535618282884E-002  0.341235580388617      -8.615936444814931E-002
 -0.202651538606147       0.140072486345657      -0.162084541002450     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.09900242089167       -21.5046284700137        24.6703635008070     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.56289113690070       -3.27573279738187        16.2388919972498     
**************************************************
     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
--------------------------------------------------
  4.053145711186423E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91703798047338       0.115683555866785      -3.201181593865028E-002
  5.005110903706658E-002   7.97120755137402       4.423706167357770E-002
 -3.925473414132630E-002 -4.275516647947319E-002   7.55573170929264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.28232616194970        6.22307798757016        1.85293298288525     
   5.33215979638090        6.26228753213092        1.78026604030973     
   1.46188498545304        2.13364095976437        1.71515405484074     
  0.971217533956067        5.67049441315051        5.61767521362316     
   5.26734798659312        2.43331970305793        1.68150199780078     
   4.82250820525460        5.97801829584015        5.54230626398203     
  0.932344962474686        1.78973938237600        5.44959544475275     
   5.00593272815262        1.89497212696342        5.45401416435866     
   3.14951195885604       4.713401749013103E-002   3.65400546852692     
   7.10877224579538       0.153713120148647        3.65599575191506     
   3.13213878307343        3.99020712695448        3.65439244226109     
   7.05553309759107        4.15028775956951        3.63780697020476     
   3.12764468928455       5.966272200183274E-002   7.44857174294865     
   7.10150096233098       7.968991336356938E-002   7.42970075555968     
   3.07689755626262        4.05777493962057        7.37283400272203     
   7.09758601448096        4.04329774816698        7.41529114300341     
   3.37386213619463        7.72149576367100        1.77282133194313     
   2.89516417400021        6.07668748623809        3.94852787485383     
   1.15193479895417       0.430799394777883        3.35657306806859     
   6.84951445715844       0.385090622348062        1.73852215254075     
   7.42934502312071        6.14434035995984        3.38379368914920     
   5.19680066593185        7.81976675454522        3.99657041704979     
   2.84076366703276        4.25772859217126        1.76803300865015     
   3.52913334714221        2.04391642221201        3.33627298730324     
   1.17180660789695        3.79253922177113        3.87575688852069     
   7.34153547227770        3.84503952664717        1.74976716846257     
   6.73183089772905        2.16124698887334        3.83759266496839     
   5.13759589792530        4.45627281720681        3.38003817602339     
   2.87269075485546       0.378818871091893        5.57996586072531     
   2.85528376892110        5.96408856017081        7.06278567659030     
   1.21308063004923       0.329846042357408       0.162657464539113     
   7.43445505631542        7.83993213408340        5.56956219035191     
   7.45198370050937        6.08772216594322       9.535973808149741E-002
   5.14818891229890        7.68337447510915        7.26149142268704     
   3.42478733878405        3.73192568951264        5.56989703787060     
   3.43266207702961        2.08688370921652       0.225773474332168     
   1.09631993992025        3.65717599985185        7.01259197339201     
   6.79444520791870        4.38269080903168        5.56103956605656     
   6.75184850442403        2.12092180984310        7.10107865689075     
   5.07830108616012        4.52215903075233       0.187142160769833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.915602327354     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.190428794757723      -0.183489987342173      -0.331940356640630     
  0.259104541499971      -6.643233422589008E-003  5.767820628303742E-002
 -0.502047759737408       0.390051706591233       0.164531475940542     
  0.202791601632181       0.518681193519566      -0.310331508128102     
  0.245308109573023      -0.401668908761035       5.157393007311817E-002
  0.542630850446797      -0.303424132111174       0.156511118968688     
 -2.184410015063345E-003  0.669563098243413       0.330679920532394     
  2.094483973966932E-002 -0.163765183461477       0.580679149817760     
 -0.157890867637017       0.533731631119996      -0.117712853100349     
 -0.391908071533693      -1.594578486686826E-002 -0.777134499454185     
  0.253509230226020       0.764417160235081      -8.185346842107394E-003
  0.569925794198318      -0.416782371474280       8.407958879486298E-002
 -0.168816584236350      -0.249798755081914      -0.541728704395941     
 -0.397947111673204       3.549281514812833E-002 -0.146092150044106     
  0.674019283647104      -0.553009630030410        1.05083755923479     
 -0.575084051816589       0.588724481091998      -0.117010498016193     
  7.944439920188097E-002 -0.129799114205247       0.946147381773670     
 -0.331519750631315      -0.478311485973606       1.237257636088306E-002
  0.142039439903338      -0.310904137741685       0.107285071678748     
 -7.474921064412415E-002 -0.152489315856037       1.600097833678895E-003
 -0.145112428285676       3.060090156306751E-002  0.194572513574082     
 -0.286395275105851      -0.253253984997327      -2.996425358211808E-002
 -0.310943769126111       0.297966266536287      -0.478575258659602     
 -0.537614695327458       2.373748333117246E-002  0.356972797955861     
 -0.103931154731083      -0.471147171791326       0.394529812262452     
  0.171004567288596       0.114674706615103      -0.112374536507503     
  0.373782579790544      -0.234058436347612       0.261277230395167     
 -0.600989519643523      -0.276814676070532      -4.208637786594655E-002
  0.595780362928682      -2.509093781876572E-002 -0.838136650504220     
 -0.282856005887868       0.688400458488131       0.348641512110237     
 -0.340300233190544      -5.580737348461140E-002 -0.271737535162056     
  6.995446453691472E-002  0.349085057961848       7.073915825982040E-002
  0.327774278627476       0.222930774726649       0.550337578550995     
 -9.198530281379566E-002  0.483235896938053      -0.213864388032922     
 -4.716221687979563E-002  0.276021507161287      -0.822721386256287     
  7.047348300342973E-002 -7.971077139084311E-002 -0.327979865522309     
  0.312054619045805      -0.153887322112726       0.695450112651179     
 -0.131190345534883       6.696417650607575E-002 -0.744646247422234     
  5.037281190944792E-002 -0.445009790363506       0.112413779371532     
  0.330235811887837      -0.692803384746254      -0.292626625374662     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4318365704570       -23.6952607891947        19.3800007582455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.31617470532047       -6.80072582157482        15.3344878423946     
**************************************************
     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
--------------------------------------------------
  4.053145711186423E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94626723992688       0.128081149972519      -5.250666980825096E-003
  5.000736483736885E-002   7.96621085894709       4.660678040425881E-002
 -3.928923073273385E-002 -4.279273920900133E-002   7.56237159605429     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.29581309108589        6.21607507468022        1.84522216156350     
   5.37161470229541        6.29582319052480        1.82595855608795     
   1.44087388806891        2.13785358497732        1.73353916266049     
  0.967378924499672        5.68281208586454        5.63817499994395     
   5.26846809694684        2.43844594739181        1.69807595800580     
   4.87961050007115        5.95836571047154        5.58064514152150     
  0.940627161818796        1.79622241283407        5.45713966090159     
   5.04908349008933        1.88557865672792        5.48667916725458     
   3.14932979913896        7.99248142832829        3.72732452753053     
   7.13020686966476       0.151668491500867        3.63111242614978     
   3.12376108189478        4.00379188742258        3.65958376706618     
   7.09560249557565        4.16816938745508        3.66612663000709     
   3.08733328072139       5.102819711422908E-002   7.45799894370447     
   7.16255556383456        8.02038370741985        7.46599435132464     
   3.12857488933288        4.02284260795673        7.39657276588545     
   7.07271152957370        4.08387684420459        7.41233708219049     
   3.31519783728200        7.69994325862858        1.86367364944775     
   2.81716344378839        6.02921676242168        4.00042881941344     
   1.16747871172435       0.406710006977259        3.31697539004447     
   6.76120092014420       0.364896955757141        1.71502865862145     
   7.55499853772930        6.15696066398180        3.41049305855204     
   5.28476999945333        7.75700729947903        4.06861506244007     
   2.86089464328178        4.30094234056960        1.76874582320266     
   3.41376414255729        1.99270822782102        3.36945236545368     
   1.18056351579128        3.71757315733566        3.88673881123834     
   7.38462433947343        3.93688154175170        1.71778303057660     
   6.88143613256446        2.20391653291427        3.86116935195167     
   5.12541974507278        4.37904722178263        3.37643334586602     
   2.90978540175657       0.326892906759515        5.55160464284947     
   2.87712086060711        6.01133508565632        7.16941463986635     
   1.13257099117392       0.305859722648169       0.106127601967899     
   7.46823937345224        7.88090077067332        5.56077782135483     
   7.51780739779779        6.12347377544829       0.163223284647610     
   5.16881730384660        7.70666909184695        7.26161203890657     
   3.50055255280200        3.72115903519086        5.49988830982607     
   3.45266029226955        2.09237649103994       0.176803504347573     
   1.08388799435358        3.59577227640530        7.05456109510102     
   6.84500140010662        4.41985577314728        5.48639002113545     
   6.73678235203764        2.10541437476150        7.11142631156720     
   5.10122571732811        4.52822501615898       0.161683422153130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.974023317780     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.447179918723761      -0.262858768610046      -0.493868269470983     
 -0.121185183330328      -0.240235270756552      -0.119652031938772     
 -0.456546780296779       0.440986437048544      -3.241487841429640E-002
  0.607294501832572       0.466631050336746      -0.181315267597023     
  0.186842239067765      -0.273875058692058       0.182406832225646     
 -0.230703480449841       4.154449303801448E-003  5.417786314277954E-002
  0.127161530111283       0.416250541740112       0.154803717219478     
 -9.726531551364395E-002 -0.406090289800180       9.017800747784245E-002
  0.357222503203286       0.199323049492396       6.512388210692907E-002
  0.202775152134284       8.271246801847143E-002 -0.307097752873516     
  0.115549484360478       0.433486818977034      -0.109603211588968     
  0.650897485630849      -0.338256264661710       -1.05528217493630     
  0.128325846152198      -0.425399300469227      -0.338988519296895     
 -0.732276956157628       0.712276886428998      -0.289914505842839     
 -9.692180575892001E-002  0.178603202870534       0.325386040638378     
  0.250061718686214       9.022680290398247E-002 -6.694453246824135E-002
  0.560251719205309       4.255603433423308E-002 -0.466842767319195     
  0.165040893723473      -0.213880806196058      -2.410201173970334E-002
 -0.479448653957188      -0.315227548272188       0.182301275444681     
  0.335921809444653       4.679760541683498E-002  0.484965972975975     
 -0.946535859960174      -8.251388477994323E-002  0.428689675170061     
 -0.915356733759058      -1.625684134504431E-002 -0.507665253459222     
 -0.183756090993061      -0.342014800896124      -0.538117760989134     
  0.328300593409916       0.417089750029852      -0.136252056095294     
 -8.463514362361746E-002 -5.939416626164250E-002  0.275507637460638     
 -0.203224894646092      -0.394000280825910       0.370473515723487     
 -0.452512461477360      -0.646784604698575       6.051809070691910E-002
 -0.110150197060169       0.178086854230449      -0.249862557486230     
  0.211047961353638       0.195653946399209       6.227618244009159E-002
 -0.311925178280834      -0.144597460073242      -0.197476486310591     
  0.534682094463140       0.296046435424040       0.107928690362507     
  0.205808619969932      -5.662940456044410E-002  0.226919030761420     
 -0.168132022242098      -0.254794253849066      -0.136347331985110     
 -0.349826998790190       0.112132457748830      -0.104711448650212     
 -0.362053480235140       0.462027337911989       0.812502870571433     
  5.308696723514397E-002 -0.214276673367847       1.461111747685989E-002
  0.418347457225632       0.382172245279067       0.425215424518823     
 -0.196599665818441      -2.285699247215903E-002  0.968816928874734     
  2.168612670553877E-002  0.124107694683726       0.224350717413183     
  0.593040510853339      -0.566437034850874      -0.161450439600322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7005443112811       -30.1057096092771        11.2758214106810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.15434661374868       -7.77112768209575        12.7035253984631     
**************************************************
     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
--------------------------------------------------
  4.053145711186423E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98508640021879       0.160640887611334       3.950731753753017E-002
  4.970076382529202E-002   7.92354768993976       5.387428673342445E-002
 -3.933540216026927E-002 -4.284302784579905E-002   7.57125864946440     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.32648615708096        6.17307669011446        1.81958014059641     
   5.41901727506117        6.31776541105526        1.87774305944442     
   1.38818951363417        2.15922064498480        1.76172961763191     
   1.00355614138599        5.70189077409167        5.64813513553192     
   5.27612064092953        2.43697516050125        1.75583240094670     
   4.94626270096496        5.91537817841077        5.65833817981659     
  0.947599014658933        1.82619347194218        5.49497986859318     
   5.10092626283532        1.84891825567767        5.53769332849728     
   3.13668334024554        7.95181295430253        3.75203874962012     
   7.14786247587097       0.175822868704626        3.59659537569148     
   3.12784049063153        4.04390905521818        3.66965273703191     
   7.23015512389901        4.14049532599576        3.62779601386980     
   3.11163587865038        7.94288122047979        7.48886792909069     
   7.06389898536226       0.131167668477691        7.41326458927986     
   3.17967772509348        3.96918470212362        7.46131905110424     
   7.07794875555506        4.14796630049386        7.42926784410539     
   3.41009114641101        7.66265376453002        1.81518084439983     
   2.77833366577960        5.92760283056790        4.06057971931461     
   1.08406202439600       0.257175816270646        3.35237354847478     
   6.74805185053994       0.401813124534540        1.75609808908525     
   7.45395228532703        6.08686118872107        3.52989697352962     
   5.09975228674663        7.65430891697972        3.95176949455722     
   2.84361411596156        4.23036651144793        1.75783119940837     
   3.35596826008971        2.05809921288376        3.33923465168257     
   1.12935951943171        3.61503374766629        3.97083676572827     
   7.40343038258472        3.90042983783264        1.79188704923242     
   6.88619591595854        2.09848491542237        3.92944328681995     
   5.13482196083102        4.31949785153236        3.32514841320291     
   2.95822769328087       0.326874533649814        5.56247700255041     
   2.80603425871044        5.98187864824819        7.26841743258633     
   1.12511415867769       0.368335643884728       0.142159101941850     
   7.52103352708351        7.87834607939397        5.58301658476109     
   7.48595031272597        6.13114515448949       0.180037609367776     
   5.12259436970218        7.72216617432259        7.19620660620549     
   3.48838070783042        3.82496959968990        5.58727381416547     
   3.50526918701041        2.02731765895489       0.107913402454218     
   1.21767650301112        3.60831735665604        7.20502878252491     
   6.86408224327861        4.42294154202835        5.59024344523550     
   6.74633787563527        2.13633869866146        7.23225770732800     
   5.21165878398962        4.37737758508483       0.155012599018293     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.904240138108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.810307399253071E-002  4.851118335334832E-002 -0.460238864285998     
 -0.408714918733934      -0.901127623027236      -0.213960480139022     
 -2.564567412849800E-002 -8.066558859197200E-002 -0.268018499779558     
  8.035076372146448E-002  9.861074628534811E-002 -7.568168009517106E-004
 -0.307314677938912      -0.327334961324920      -7.992329275726705E-002
 -0.395678438409866      -0.150890536381147      -0.589143440675833     
  0.239079613915722       7.133814919599955E-002  0.565770110093461     
 -0.767241966439374       0.190199722643483       0.229686511485165     
  0.223766800616245       0.144457474857435      -0.513983506683225     
 -0.432670058654159      -0.628651671386001        1.05475599517617     
  0.340108787090553      -0.518323509999274       0.424570134407942     
  -1.29167899762410      -0.102770614913512       0.818098279328144     
  0.551915747192699       0.399363433046848       0.167079239079764     
  0.308731442515061       0.331648625082578       0.343561689810121     
 -0.522958407541062       3.525716094257010E-002 -0.254751377197543     
  0.827655967801779      -0.782794502944764        1.05447991214646     
 -0.541516864343327      -4.984934402307976E-002  0.458206316670402     
  0.320079201232979       0.611362577447339      -0.713070100147858     
  0.550440509766975       0.195055058788007      -0.214997359900521     
  0.338085225868048      -4.923606440342402E-002 -0.436634875163042     
  0.243018324601072       0.365491905354662      -0.617182750502435     
  0.701409937238653       0.260475204638506       0.369206414259782     
  1.075589763025216E-002  4.795089906420647E-002  0.374315355134320     
  0.259426484997398      -0.160563635451601       0.294199722283500     
  0.420240198617879       0.459093644155737      -8.991488652963602E-002
  0.265031292633493      -0.192382618721904      -0.355061642736582     
 -1.318177016858260E-002  0.345172720164771      -0.251489603881375     
  0.141828316679576       0.407927755450790       0.234859776258925     
 -0.601648704030747       8.785222243016887E-002 -0.429375194058131     
  8.310076593843007E-003 -8.083572565316938E-002 -0.286314860223731     
 -4.111469161867944E-002 -0.176272302429747      -0.128509713986166     
 -0.426604916797002       6.755594497287559E-002  0.348855865133395     
  3.953903028636375E-003  0.141093140362541       0.141793208472526     
  0.424500044102759      -0.171407106630250       0.109670893333378     
  0.199280990179778      -0.321096029704596      -0.240543296124537     
 -3.128532905082668E-002  0.169844908946418       0.334452304155504     
 -0.764937325483644       0.164696976998118      -0.337276152066163     
  0.388022423306301      -0.378086423908002      -0.588875149393427     
  0.225705423040109      -0.132512155123596      -0.419755270395693     
 -0.406479444074501       0.565722374132898       0.159996515944129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.5906354153617       -21.8885152259524        9.24929126066879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.83757923695593       -9.20512647706408        7.43857855387358     
**************************************************
     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
--------------------------------------------------
  4.053145711186423E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99713382789607       0.183263071970169       6.385008993254970E-002
  4.937039730128322E-002   7.88349988388226       6.894505628528459E-002
 -3.935679447828550E-002 -4.286632776460263E-002   7.57537623219944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.34065444247861        6.13863784611096        1.80844793506959     
   5.43179704669520        6.30035853153611        1.89976146934708     
   1.35775790103164        2.16231122937175        1.77440131576327     
   1.03617545218940        5.70563640045344        5.65230484767798     
   5.26921044657758        2.42305259332337        1.79992266418009     
   4.96651321333606        5.87338505680354        5.70068839045816     
  0.951018120598726        1.84656353422053        5.54422038654777     
   5.09867873578244        1.82568688701015        5.56778640748143     
   3.14750386565263        7.91620316092752        3.73618906082894     
   7.11379757022087       0.164392807877721        3.63712527486867     
   3.15009739807946        4.02487474893683        3.70394552047675     
   7.22642517553255        4.09949089257210        3.65475978758920     
   3.08201583238833       3.327667168548507E-002   7.43169415413938     
   7.04848675991217       0.213152073699850        7.44178056157061     
   3.16621257349829        3.95715993242572        7.48262876426804     
   7.14237213991650        4.11953320297707        7.51196035407676     
   3.37831514887044        7.64059036090010        1.80598387138319     
   2.81638815546462        5.98756836055395        3.97635056784774     
   1.13209948204243       0.225169705659252        3.34443947070441     
   6.83029479014000       0.428355058911842        1.71957325479424     
   7.39006794052777        6.07065899958267        3.46015387099324     
   5.08779059028666        7.67475836237143        3.91624067779798     
   2.82996062267484        4.18257676802633        1.83959309646227     
   3.38819268340005        2.07657775037162        3.36223218878752     
   1.16873041627738        3.67327352830344        3.97358154314709     
   7.45785898772843        3.81455343644859        1.79045208376329     
   6.82159939873893        2.10783939460420        3.92663036240382     
   5.20918156947035        4.38164782113646        3.36035637753403     
   2.84256075345944       0.358602432074985        5.55158023908546     
   2.76108478317327        5.92018762909121        7.27568921840733     
   1.12596705473832       0.381972101471165       0.187561005374297     
   7.43707222969074        7.84732587849326        5.61498817391140     
   7.40330733311777        6.15812750396080       0.164373221218421     
   5.17402960458566        7.67126486553801        7.17241446374106     
   3.49655786744130        3.81714610824196        5.60378292425705     
   3.54304075746517        2.01328864669635       0.140653071783057     
   1.13948919811850        3.65119255136124        7.20129310539067     
   6.92818256764734        4.33862067777052        5.55423760143110     
   6.79264098639859        2.15010770888194        7.25945164747068     
   5.14514239613438        4.38751519511263       0.210599394482399     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.042440588462     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.386360350544342       0.215607515234528      -0.123092498099523     
 -0.386656723116975      -0.838888827239480      -0.310724368471604     
  0.302774802978885      -0.583180010885412       0.151886792188188     
 -0.375796051776548       9.360328453027969E-002 -0.451862582104552     
 -0.245734068218938      -0.182204173521552      -5.869184642815458E-002
  0.199541510340049      -0.322757017343828      -0.908189891415878     
 -0.182681407850469       0.148155955259813      -0.102458252577123     
 -0.680098087083262       0.239972400666203       7.481567963288116E-002
 -0.251635321119991       0.651950518852923      -0.373776855944022     
  0.223411595583953      -9.681590504612901E-002  0.113188184294887     
  0.355586863966865      -1.636535683748806E-002  0.166853921474533     
 -0.939287606607319       0.209434341997861       0.640478850964113     
  9.874040275250058E-002  0.257864637569979       0.217229095814542     
  0.930465298401347      -0.729557757118718       8.092008358657468E-002
 -0.392094556807710       9.960480558071015E-002  0.181699687969971     
 -0.248631507928183      -0.207744581094785      -0.374219773315908     
 -2.644904602250947E-002 -3.777885118449955E-002  0.257332062509364     
  0.125005512630751      -0.517598492861285       6.035634401953045E-002
 -0.444722885563392       0.398456805240584      -1.379996115516038E-002
 -0.244002420723487       4.281983628201262E-002  0.653317065641939     
  0.628738020774605       0.321595003732231      -0.148602752915106     
  0.886564734545961       0.152133698500362       0.791600551574336     
  8.157118548925309E-002  0.212033132474633      -0.824097208809477     
  0.207963335398432      -0.286901940442758       0.421758909271024     
  8.903303774382465E-002 -2.735606591069191E-002  0.151517104988336     
 -0.181825246686453       0.357221348989292       0.217217209474206     
  0.457255739824238      -1.165510201833709E-002 -0.147962433614196     
 -0.365350654979806      -0.115027051559527       0.129819678518752     
  0.338797615436725      -0.216301553039894      -9.332152000473265E-002
  0.230037956896441       0.333379805634071      -0.260815123340031     
  7.924500382766099E-002 -0.170474977510572      -0.682700093196751     
  3.125290701975479E-002  0.220714714474029       0.166138510151718     
  0.331849053715770      -0.514818392694470       0.200295238081276     
 -0.607785891320388       0.267314041656083       0.316166000923505     
  7.086323248957480E-003 -0.226761121182225       8.442358780979205E-003
 -0.210262547630072       0.250886123753584       1.808490983983885E-002
  0.121018179669902      -8.807284480352903E-002 -0.121257676743898     
 -4.749543740413826E-003  0.213996727885523       0.538151266975470     
 -5.799760519302937E-003  0.237056380352596      -0.540712990791465     
  0.461641434592150       0.259864939694014      -1.950582299484706E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1940866680114       -16.6871450674881        7.82203594886411     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.10083224280167       -10.3003762366420        6.17814297463224     
**************************************************
     Configuration num.     87
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.983918217656166E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94468996818212       0.138939303921753       8.069952439621333E-002
  4.811933780463080E-002   7.73990999893378       0.135877472036161     
 -3.982778726488042E-002 -4.337932003012091E-002   7.66603268957317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.31077046697721        6.00849039642948        1.82393271146308     
   5.35943958368783        5.99387573958178        1.90242897485648     
   1.27714547131162        2.04319274480132        1.83970060546649     
   1.12809613044019        5.69719643271040        5.58969121087596     
   5.16264100213370        2.24029090107040        1.87972935702124     
   4.96936901345747        5.68488028042480        5.71828461343980     
  0.904280924651952        1.91764081734867        5.67068892731779     
   4.91944706851131        1.68923870290141        5.70645719339087     
   3.19183514701802        7.76453851817330        3.88427175515379     
   7.13690304169703       0.160509960490334        3.78869553283067     
   3.09887997355467        3.95141493039343        3.78702491949675     
   7.16268149349902        4.05194901186326        3.83332601271764     
   3.16958751098323        7.74702187209094        7.74359972337924     
   7.10927615968840       8.590669106717530E-002   7.61085738384749     
   3.14411397088803        3.89573610775990        7.63606414658394     
   7.08883175017659        4.00260183257441        7.68664326735010     
   3.42671383958722        7.48295047500529        1.93873192420108     
   2.89202480738882        5.84175741282430        4.04067344680844     
   1.20335478147825       0.269346066598133        3.50536232938574     
   6.87999845891314       0.391285208553571        1.84320132732291     
   7.53654414680161        5.94274667836126        3.57656523490961     
   5.17011847653406        7.53525696643822        4.07041002453379     
   2.90501994817045        4.18830941633029        1.86726544302402     
   3.36488747952741        1.96924590984854        3.51305659836952     
   1.17053884511046        3.62183624480206        3.93583808542994     
   7.27863221996184        3.67010407979806        1.95869664260944     
   6.84788095695028        2.08590605099450        4.14882299093175     
   5.10561522178805        4.25783651348138        3.53546984196772     
   2.82838079569144       0.372813457810690        5.69651700107979     
   2.88951775300144        5.85277111158717        7.43681988779526     
   1.14649499575489       0.270912750067835       0.226934651904823     
   7.48339236138669        7.70062717651825        5.86371252328536     
   7.31386716401672        5.92527379216408       0.332122000013760     
   5.13571968851443        7.37593431996213        7.29126471722469     
   3.39055213825062        3.69573067629267        5.68729622370322     
   3.48966247403713        2.01840533807181       0.200308206422343     
   1.15086819463508        3.64155452218581        7.38668274145952     
   7.01505416478444        4.31864563042972        5.76577413232286     
   6.72642466304082        2.01289749517690        7.31000379202083     
   5.11802943424263        4.21922267422370       0.214207383177201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.043205045549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.106842369255181       7.271313112849345E-002 -0.150405241936523     
 -0.252662066005877       0.129770305572718       0.241282056120645     
  0.234177857857232       8.359715938213381E-002  0.217583192159172     
 -0.226985946151160       5.787066772050292E-002   1.09018201911362     
  0.486530603731434      -0.107161409237028       0.175393500228711     
  0.148014067828166      -0.256997625548703      -0.145894222249321     
  5.608170398286131E-002 -0.172437047939839      -0.102276826287371     
  0.383762823357256       0.580015406270035      -6.384412513763736E-002
 -0.200550885812809       0.545254200260973      -0.335254224765871     
 -0.143228695766630      -2.676347848020191E-003 -0.325284759502738     
  0.828954255176295      -0.714865976726460      -0.301128951919552     
 -0.526845664852012      -0.854875147482678       0.136442699459249     
 -0.146169829303232      -9.531641649526440E-002 -0.961492262717261     
 -0.687842367306811      -1.489147257124082E-002 -0.313999567636953     
 -0.403471877119802       0.262245472718382      -0.175332531453522     
 -6.343803456589894E-002 -0.606564036152334      -0.153202846329786     
  0.162486059376136       0.173788101344318       0.451047551629096     
 -5.328687249841135E-002  0.250410683554096       0.209123136846490     
 -0.601948379429375      -5.721807439447615E-002 -0.173884941329685     
 -0.403167836850320       1.416380792648383E-002  0.177904285565029     
 -0.418951651807184       0.504248911593040       0.283264320306669     
  0.274880315986867      -3.102613034526566E-002  0.416124681347271     
 -6.564138799475188E-003 -0.458308213058358      -4.478087463021427E-002
  0.212532025775284       0.268101608855407      -0.133562030486123     
 -9.654660114089260E-002  7.602256172136004E-002  0.341615723916044     
  4.710485431869896E-002  9.487035195570180E-002 -0.394509206536643     
 -9.346176496997871E-002 -0.242915169955464      -0.280017490936204     
  0.305473879333571      -4.662632566616005E-002  5.017669503003154E-002
  6.152272069221576E-002 -0.474237907095872      -0.403767131875027     
 -0.330932832662588      -9.115046700954588E-003 -0.607088126025209     
  0.319146376735786       0.380021684586402      -9.988172737967979E-002
  0.163005413433376      -0.467984361034906      -0.408241006705365     
  0.501902701762459       0.233557471339674       0.249887209805383     
  8.605410577515454E-002   1.00070399593989       0.973165836074888     
 -9.496762103421814E-002 -4.075483772607441E-002  0.504876812465256     
 -0.248311663006008      -0.692114350743356       0.143843936798937     
 -0.218396713076311      -0.147167175499595       0.130037929115642     
 -0.141517357380160       0.211945245414371      -0.494393645131797     
  0.436760724437771       0.366779202061662       0.241999867852448     
  0.539249291065894       0.184010510683393       3.654170954475332E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.85953720555307        14.3469831865833        7.50584445578319     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.23042764580005       -17.3956647177193      -0.662511965620139     
**************************************************
     Configuration num.     88
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.983918217656166E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93795370121196       3.800652215000203E-002  0.134417532672885     
  4.911257896629747E-002   7.79168731924288       6.673476752796483E-003
 -3.970993896462519E-002 -4.325096293347010E-002   7.64334930730899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.36133520012140        6.05257363157790        1.77183503115765     
   5.35704759149571        5.99664481275249        1.85977427118012     
   1.31357412909270        2.04311158905347        1.79635319933082     
   1.13182773212007        5.60873145937064        5.61390240269913     
   5.12574970903485        2.10884943698610        1.78763716489212     
   4.98240970282242        5.70147314516598        5.67355662783931     
  0.931666751135234        1.82535421059922        5.58405426606649     
   4.90066202576577        1.63591795082100        5.55752700217237     
   3.15697051602612        7.75523969799468        3.73922388625736     
   7.13817941425914       1.673224921516435E-002   3.77867181656073     
   3.14166359256449        3.92244888007270        3.74595208908079     
   7.10544527671087        3.93894431971614        3.76925133937736     
   3.11196972150587      -2.692328264736495E-002   7.51767699624684     
   7.08425823074139       5.152856831587533E-003   7.59462969853023     
   3.14420087588874        3.92029589202925        7.57342139536947     
   7.06186150682642        3.95877902294249        7.65056444700241     
   3.47469604967536        7.52974334770271        1.82768683885840     
   2.90871994336340        5.86041649546539        3.89420097268080     
   1.12434662398190       0.193667177922823        3.36056364463187     
   6.73525478134550       0.265670333145352        1.91741817085334     
   7.43146038574272        5.85379291090571        3.48629272245633     
   5.14996494502343        7.53210898659345        4.09884166020891     
   2.86585070749373        4.04622377020595        1.80822420980726     
   3.34589234566831        1.98038440426127        3.52905565583495     
   1.18016705439471        3.59430903543964        4.04975937886762     
   7.24112273261327        3.57707084902738        1.88267072229444     
   6.95861643818118        1.91490572251589        4.24818027866432     
   5.10452059977266        4.13832694574833        3.53592360265105     
   2.77166416309563       0.242322124581266        5.59210263283249     
   2.80515848781589        5.84426504295265        7.40313766369334     
   1.19194822691548       0.339150957783297       0.146034313672353     
   7.40648889663973        7.50625152350842        5.77000620906965     
   7.52552613883872        5.94269393520846       0.306852055323732     
   5.14509802236168        7.44540933799991        7.34449614189280     
   3.36194263085224        3.70551866220510        5.68850108168632     
   3.56489696780710        1.97416681955484       9.174298575055466E-002
   1.14121259240373        3.54351994378168        7.38286070130285     
   6.89417064169257        4.19086458734538        5.74124342235016     
   6.73193318484211        1.92429217390432        7.25599663336398     
   5.10790230885526        4.35285626808665       0.160207603255072     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.067422472530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205075014780853      -0.207585844217991      -0.190826802041588     
 -3.160756010633228E-003  2.956275574260353E-002  0.336083454445045     
 -0.177086623101884       0.364312837672821      -2.790157727430710E-002
 -0.512750264537224       0.136843927509825       0.333957245882222     
  0.534258583573643       5.577813217180527E-002 -0.102807144629328     
  0.264845636783693      -0.197363443319367      -7.794367353629107E-002
 -0.258130731907117       0.108076336699037       0.612659611494079     
  0.841267839579898        1.06649385892168        1.00901646292685     
 -0.198355829098235       0.522830468926107      -0.466304760711524     
 -0.726812348653071      -0.533606343097132       0.826015809136242     
 -5.260409315000635E-002 -0.356262902804457       1.294391839586795E-002
  0.282621665902372      -0.728632551772521       0.845276299544871     
  2.865485437745476E-002  0.248190058929489       0.423347138119003     
 -0.227362812988181       0.398983156930241       0.525817030824582     
 -0.349798203950813      -0.622583419060236      -0.140200648053554     
  0.190851685636610      -0.974035103166008      -0.419332958003152     
 -4.556481072990923E-002  0.487362479354220       3.154525676115579E-003
 -0.161743280275162      -0.344920426012451       0.404047282744369     
  0.371426058916841       0.151102315968137      -4.798635169705209E-002
  0.187875869958145       0.314534200355695      -0.636487757513532     
 -0.175497029622981       5.576270808523781E-002  0.146248274192747     
  6.811494779439152E-002 -0.144104473557903      -0.226456306575910     
  0.120765117918731       0.157204957542892       0.384946260310163     
  0.156119645812838      -0.656272500786461      -0.237578595404008     
 -0.317211265602215       0.638639848787747      -0.588482917338162     
  0.137697977133787       7.591894891348436E-002  0.418611740626686     
 -0.501041643357866       0.390078599200364       -1.06076575240845     
  0.239648008440674       7.898074102692562E-002 -0.237722634420727     
  0.390539000954070      -0.529191944001234       0.409897615338557     
 -3.172634496687175E-002  0.121574260027871      -0.721681698138600     
 -1.061485297592445E-002  2.566650543747984E-002  7.574452493784110E-002
  0.523551354087038      -0.190325534768333      -0.813506802250890     
 -0.259865174755558      -0.679589328373853       9.409190412519060E-002
 -0.381714886563213      -5.616901850839917E-002 -0.321057754445745     
  0.157933143404459       0.282400336623774      -0.296070469173189     
 -0.400320610329566      -0.283746172786350       9.543844039707666E-002
 -0.236681654745696       0.195923515881383      -0.393909982674429     
  0.338830045457241       0.591749117024382      -0.422613053021910     
 -9.891108395278478E-002  0.324649661868221       0.373831233397547     
  0.493265681673543      -0.312824891025351       9.077423844209027E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8152921116901        6.46087252201971        13.0303417313182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.08252644616658       -3.22280728849837      -0.743494244395340     
**************************************************
     Configuration num.     89
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.983918217656166E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85650730866626       5.549818524841232E-002  4.947695489952773E-002
  4.952608471208019E-002   7.87928016542006       3.361257501603065E-002
 -3.963371578302540E-002 -4.316794276105648E-002   7.62867790726399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68983517101415        6.24921550550635        1.95529209715895     
   5.64952006430299        6.22177728146876        2.03731090218308     
   1.74356684993099        2.32384295376609        1.96296289499408     
   1.39183876449445        5.92804284514990        5.69913076922356     
   5.63209101397103        2.37588548062727        1.92015053933675     
   5.24299077679693        5.92185449705541        5.93271742873342     
   1.33892072568406        2.08106474810844        5.80072300194945     
   5.28701909330575        1.90537166637334        5.76157050059462     
   3.46015054472469       0.249488389339313        3.89043474591957     
   7.39106647456772       0.266014295731533        3.84156167479147     
   3.48708597368214        4.11271760236861        3.87939805274620     
   7.39136624142680        4.14005389805512        3.94564745320070     
   3.39661465711864       0.154594182497678        7.63754000334336     
   7.36465104132365       0.189552076105542        7.61706262386061     
   3.48039856562667        4.05962873361086        7.57620212508311     
   7.40745615017603        4.12852717556712        7.68986204567157     
   3.62660362993129        7.73446962613449        2.00728140179284     
   3.19536707674152        6.10545353530618        4.13047617190589     
   1.44045763822028       0.687809857543683        3.59306356285562     
   7.13787591865080       0.396793681476457        1.94091580293035     
   7.78617629955299        6.13143876069102        3.69244812157950     
   5.51567340131783        7.72775811325666        4.17094704172900     
   3.23395224988629        4.32227688156212        1.92906379746739     
   3.80984890291954        2.12403297377617        3.57190389597694     
   1.48644521338322        3.87385921480927        4.18325755135082     
   7.66085851841187        3.92120521710436        2.03154964981750     
   6.95442339730402        2.20542578685731        4.13964744210347     
   5.46986795943513        4.48658476465788        3.73334837537734     
   3.20879332062728       0.519017614860487        5.77190684970023     
   3.10112558715392        6.05329051939044        7.37808921212402     
   1.48641715330951       0.481147997050608       0.186066263481963     
   7.66978495503731       4.689951344439031E-002   5.76010511528998     
   7.74003899748826        6.10735586319231       0.209961407523497     
   5.43647508662586        7.78048764327683        7.39239594747197     
   3.63798576931918        3.83236680636034        5.75787910331733     
   3.89610784877212        2.17078094153752       0.260269743044158     
   1.50849535324427        3.80542151253331        7.47987507339060     
   7.11294716876665        4.33462182451949        5.80889746253000     
   6.98458020851052        2.12692242803139        7.46290470118813     
   5.44038412140333        4.52429801510795       0.326663971814644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.984332629007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.347524328828335      -4.920399554705679E-002 -0.418368225935469     
  1.691808884657450E-002  0.225026632995054       0.623891638189189     
  3.095334798649206E-002 -0.203334480944651      -0.164538562431043     
 -0.240481391137766      -2.636431546401448E-002  0.519586470645021     
 -0.212536672172927       1.704416336338940E-002  8.027165536196276E-002
  0.160128055925482       0.427544604535625       -1.26209736155670     
 -0.473937995959460      -0.232237532294480      -0.471316505587946     
  0.349424559775880       0.270398610921383       0.165862657513808     
 -0.122923740163135      -0.859088733822734      -0.602198969206517     
 -0.263842641803965      -0.226114792425187       0.627605864786141     
  9.262458832578208E-002  0.104508767804695      -0.165576189133011     
 -0.127987022130056       0.164235206370248      -0.257016881003367     
  0.160767581042174      -1.848987619197031E-002  0.306577860188711     
 -5.631813821308475E-002 -0.296346501279249       0.556765504422493     
 -0.619780263381726       0.427839793128447        1.62638122043666     
 -0.379902257396845       2.020639227341974E-002  0.394666431950148     
  0.395885208896567       0.143700444001678      -0.330904745176411     
 -1.561892379452797E-002  2.443325335006558E-002 -7.358609909689925E-003
  0.531364231009153      -0.517418159582232       0.193999640085392     
 -0.183298084838349      -4.227182514470149E-002 -0.299376326290408     
 -3.449602459002440E-002  0.240093148885889      -0.253442324594937     
 -0.626736373154709      -4.484164675648836E-002  4.188126913578574E-002
  0.112928694140360       0.164012727923464       0.321827869915683     
 -9.628453620401614E-002  0.602684671383547       8.586425901280929E-002
  0.449291815177111      -0.376286429983625      -0.294663207286429     
 -0.178420675115225      -3.308450014964520E-002 -0.418410275070984     
  0.750720326030609      -0.175796632124272      -0.584172012377207     
 -0.655399934819962       5.526994454887752E-002 -0.658898410469770     
 -7.811080674708666E-002 -0.326444569202636      -0.486057722746324     
  0.412092574666184       0.160589253114991       4.012029473243008E-002
  0.465738268951574       0.407418106856410       0.542174592661660     
 -3.018581545422734E-002  0.155732422755744      -0.289868555641746     
 -7.101537711275992E-002  0.245924854551054       0.528915659343594     
 -0.299258039101309      -0.303177016885608       0.498975648443883     
  0.484805700165901      -5.625225061883420E-002 -0.379003323900445     
 -0.534595504018667      -0.167941493944881       0.353045750593130     
 -6.213992513141660E-002 -0.344029909789779      -0.297852722934961     
  0.480137557300768       0.171862486467693       0.244885932519072     
  0.513476663698073       0.669241454529628       2.378808576532600E-002
  0.295858511661307      -0.401704451636184      -0.137997567197753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.143907916927870       -5.39423940074269        14.7605560820084     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.60375241172681       -7.52387989895339        6.48944602027685     
**************************************************
     Configuration num.     90
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.983918217656166E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87057930878287       0.100796434339595       0.166947055654182     
  4.870044244976630E-002   7.83009548314952       0.133503524540667     
 -4.015343373306345E-002 -4.373400512168061E-002   7.72871295986332     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.37953719202311        5.89826944121303        1.75234724852304     
   5.38757296056132        5.86127512333460        1.87302582308346     
   1.44515033872194        1.90131347727167        1.79760533016224     
   1.02577774625570        5.44793702564030        5.59226621825480     
   5.27259033344509        2.01711357688640        1.82449367151827     
   4.83415120877525        5.70691588915690        5.74083133127313     
  0.915869058503796        1.59151082855135        5.67896375380744     
   5.00860279262510        1.61883186421207        5.76423986654407     
   3.21752152001339        7.69338334195370        3.82060361403777     
   7.12793798258532        7.72251684387453        3.94042848614377     
   3.08556456570546        3.76559959267879        3.75970680218870     
   7.02862374130903        3.82843442674544        3.81286619801583     
   3.16416269047553        7.62528238005700        7.72816674353092     
   7.11467811034483        7.65021264818911        7.81794684342086     
   3.14523444930750        3.76504753153124        7.60361560400673     
   7.03658950070497        3.77770270195886        7.67673193973844     
   3.37796192163248        7.43346534956555        1.89131872871546     
   2.86160262493299        5.75482778767369        4.02817408438610     
   1.13285986927963       6.282764902957433E-002   3.56714173799551     
   6.84296657281884       0.228951254341835        1.84211639144611     
   7.33721154934647        5.82603790409507        3.41624090115126     
   5.15897241987991        7.41990950667509        4.04405465525023     
   2.77196079501033        3.98033539503110        1.81097983096917     
   3.43382896614442        1.82064432192083        3.48169080602826     
   1.15676763580177        3.42267534556753        4.05153837531302     
   7.31596558854642        3.43865108537893        1.92502641756272     
   6.76413438822725        1.84592224703581        4.22594061993504     
   5.08155144343710        3.96874754153523        3.32262244479961     
   2.98020176564090       0.117217623229795        5.65318128373715     
   2.81395894787357        5.64345906498492        7.31280816642787     
   1.13985996653451       0.147787211415796       6.836355486601139E-002
   7.13966557796331        7.34662601115509        5.90239707705514     
   7.42238813181830        5.71864153149019       0.301758287741878     
   5.08761451465904        7.33566895047285        7.70694637078501     
   3.47550421650717        3.48953391324733        5.64779166885727     
   3.43285737535817        1.84449563877546       0.122506854267703     
   1.13331643260971        3.46855075958659        7.19868169889035     
   6.78589221456227        4.28826084887755        5.64682390120553     
   6.85123057818831        1.86855817335342        7.30206195175298     
   5.12882264136080        4.09835675452803       0.194131530796262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.931484836568     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.610517247396532      -2.025369574978262E-003  0.198682873998879     
  1.710557216999219E-002  3.600530147018597E-002  0.585420865223903     
 -0.481418976680449      -8.551148674361639E-002  0.181357039329427     
 -0.188850599645365       0.173177240866813       0.380263953132090     
 -0.401937160251975      -0.107714507818217       0.148885722636447     
  0.420822945939622      -0.182434900765174      -4.415326909953484E-003
  0.542739119644503       0.216510725534098      -0.617140373479303     
 -0.520489819635187       0.167759211289412      -0.345643164005305     
 -0.645194789148442       0.187908651289354       0.127974131519053     
 -0.579853311285678       4.779125161176512E-002 -0.372260407551735     
  0.907013445377181      -0.321802763777491      -0.197623705314465     
  0.117047578352325      -0.213907189603591      -0.156630164784088     
 -0.196650111839066       0.529000261015457      -0.284913753426875     
 -0.773073365584345       0.448053436911748      -5.610921430589502E-002
 -0.389722092756818      -0.701816538549471      -0.364327316946048     
  0.416213741946613       0.370140271053889      -0.140279411177728     
 -0.407974645474171      -6.846651785761024E-002  0.454448208340541     
  0.169120456572129      -0.598203921975224      -3.000190253595659E-002
  0.222814913482468       0.180145614651962      -0.358812788404897     
  0.395392285968631      -0.179940754256516       0.147415617412222     
  0.272778928599525      -0.441025407966894       0.408544599937156     
 -6.025420791229707E-002  2.008449905573770E-002  0.116376165881534     
  3.953600947103056E-002 -7.312062608825726E-002 -0.260823688548333     
 -0.166224036303417      -0.205504563357901      -0.218081007968323     
 -7.297631029208280E-002  0.263700652972094      -0.122869857558364     
  0.278636193578836      -0.101837377568716      -0.207293706080297     
  0.257276866760679       9.826775443169941E-002 -0.435195617588986     
 -0.145719656845729       0.366214662128231       0.610405685581778     
  0.174262568859557      -0.220002461286824       1.505117036177739E-002
 -6.514537334612653E-003  0.859969611336849       7.008721802956362E-002
  0.625500063702932      -0.279783915935221      -0.363734084036340     
  0.763483935372719       0.213148308000398      -0.112929114780419     
  6.705924388468130E-002  0.411440106255890       0.379179948359513     
  0.311859037937090       0.205629887929414       -1.06289128936652     
  6.753440273158806E-002  0.504167227370118       0.547147633837462     
  0.117920780262941      -0.268683376975634       0.351918486385256     
  2.818988943824363E-002 -0.103800992205087       0.269266739145996     
 -0.133250054849474      -0.543814958588798       0.638682837314583     
 -0.544027842377137      -0.417255554643394       0.177747524849465     
  0.111528352545581      -0.180972196123491      -9.714397486230349E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6229620549861       -5.80072141329868       -12.0038274441642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.791670286459389       -15.8896548583491       -8.29538946338263     
**************************************************
     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
--------------------------------------------------
  3.983918217656166E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89145812044930       9.906903158023200E-002  0.108968730563120     
  4.873318006357096E-002   7.83594208517470       0.134306006139965     
 -3.996715515702350E-002 -4.353111566886241E-002   7.69285815216790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.34003120348213        5.88838204353435        1.72760176092053     
   5.41805148182449        5.87766130240640        1.83012188741962     
   1.41651123928630        1.92392029471541        1.80248829667135     
  0.998527775693800        5.40576356391885        5.60630562163406     
   5.30546965481542        2.02433938902665        1.80121228544702     
   4.84212542319267        5.68464660407126        5.68342288917297     
  0.901320960013081        1.58195496461076        5.65822994320911     
   5.02327163350253        1.68993692087766        5.66838465908335     
   3.11240188867260        7.72106544971028        3.85177374969992     
   7.11388824964212        7.77208568097893        3.79503244426421     
   3.13958002938335        3.75825725955324        3.68623856050759     
   7.10443406262384        3.79340320492269        3.78071930062611     
   3.16230161945906        7.66089758067081        7.68742813406358     
   7.12238452036094        7.61979915021420        7.59895654402886     
   3.14691506767824        3.68354138853465        7.53047463444928     
   7.11323311421732        3.75482611950677        7.58823333873792     
   3.36125422448684        7.46014467458919        1.92115155582906     
   2.82257584262326        5.69944770415461        3.96955654871724     
   1.14244840687428       0.133610148710454        3.40738078361375     
   6.98022921584579       0.111879483574103        1.72170160214086     
   7.38869967635961        5.71683989693275        3.36028013225975     
   5.13144695983345        7.42308815449408        4.04349847267532     
   2.80333908863719        3.93509478930722        1.75375322058018     
   3.38145470517751        1.82027499690000        3.48584520547738     
   1.15836883318240        3.47982283561432        4.09229461947663     
   7.36864167761887        3.41506404114682        1.84494143870035     
   6.81855507879787        1.85466540793198        4.07555181425061     
   5.13165616714194        3.96962412409432        3.39505209502649     
   2.92486752883394       3.833234712599732E-002   5.63744380980596     
   2.80651563373097        5.67084389987547        7.38787580231350     
   1.20068536742131       0.124816826917503        7.66831813740078     
   7.29442547328257        7.38661078598179        5.69046209312052     
   7.38805464539973        5.77341380574787       0.251683300641612     
   5.13573466464940        7.36744982102427        7.38302693197803     
   3.59407486007857        3.71663698970567        5.63835848999954     
   3.43542288978770        1.80515568564606       0.153444867053533     
   1.15853497202364        3.34896260541767        7.26262786496363     
   6.80630802411420        4.19294575677080        5.71233166742039     
   6.70705231736826        1.77356542252298        7.27182230652859     
   5.18131673923482        3.95618922437294       0.186639913261331     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.941819757551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.200390449006572       0.307007449994856       0.329944389323946     
 -0.398386758123540      -0.192044796985489       0.360477550246317     
 -9.542019570791092E-002 -0.638100529149240      -0.162323538569171     
  0.647784748115425       0.560545759521321       3.389425392899480E-002
 -0.482564447395627      -0.202927129093578      -0.140973669761062     
  0.401711189654154       0.276182960227328      -0.156935636022712     
  0.440726371236888      -0.297249362338840      -0.676384818482074     
 -0.704180265490531      -9.606030827547565E-002 -0.158208133561331     
  0.694359546989656      -0.746375399421732      -0.422718516419443     
  0.117328812124977      -0.971286555154935       0.153606896409948     
  0.236378615490618       0.276252533235303       0.466800077112133     
 -0.275261831451708       0.230201990621307      -0.252683338131427     
 -1.946321846559933E-002 -0.275770163718882      -0.381760720253208     
 -0.182818843908939       0.765258270960116       0.504739633891543     
 -0.135939320392774       0.440754581508582       0.568190158703317     
 -0.657334663695003      -0.109598150808773       0.373532577278636     
  0.147110743929231      -0.142676713757069      -0.253785142317947     
  0.108340175823260       0.167598133959257      -6.647292902186348E-002
 -0.350843708055959      -5.776249257336056E-002  0.192020389010943     
 -0.727130530407804       0.339370792137873       0.151786544239775     
 -0.174001007702070       0.308514943806777       0.627262820685580     
  0.296890476160450       0.215367097590532      -0.366386227338278     
  5.824485494990993E-002  3.691526697139805E-002  0.208684109425016     
  0.217896273041829       0.235639287971843       1.048029404758336E-002
  0.267871725388701      -0.247246139337785      -0.102007455232657     
 -8.782721467892857E-002  0.209005064702968       8.327912624989374E-002
 -9.950011471399865E-002 -0.102718159923752      -0.109960523387834     
 -8.713626739051017E-002  0.284424958850415      -0.164055147621625     
 -2.546666827335479E-002  0.436073462751492      -0.475299595805228     
  5.978536136551379E-004 -4.276612176087446E-002 -0.263753636966623     
 -0.703358989503240      -0.223967506889744       0.127903704023580     
  0.408989025289018       0.200338707468258       0.370750332963460     
  0.285011773232287      -0.580803595139916      -3.860357761571671E-002
  0.134189533196739       4.748564274170077E-002  0.600392186349814     
 -0.634349430551980       -1.22704626950207       8.485810428253109E-002
  0.338151953684865       0.277573790913579      -0.286869237613382     
 -5.511531321297415E-002  0.322386220319728      -0.255684122720578     
  0.231412467346115      -0.486800123927880      -0.607081224175632     
  0.548261134663439       0.160852430398064      -0.192626149676482     
  0.117761761193285       0.537745834655370       0.285760081736959     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7004159032625      -0.633616599990218       -9.58825523242333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.18453535085820       -17.4829751319485        1.56737281982496     
**************************************************
     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
--------------------------------------------------
  3.950869322670773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74503026640983       8.518984503241286E-003  0.109918177357270     
  4.962204284917369E-002   7.90696769051118       4.886245454973129E-002
 -4.028926764650138E-002 -4.388195164863248E-002   7.75485820398283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.18501776280559        5.83897131939530        1.78014402766838     
   5.13400700400266        5.75361273725525        1.83405321665672     
   1.21787392427095        1.83511316581920        1.80035321754650     
   1.04217990602686        5.62660301565917        5.56484203898567     
   5.05462423260978        1.82808795208727        1.80221367157869     
   4.80247797918441        5.54774371348050        5.72243224469789     
  0.944485572354316        1.63329956540089        5.63239662850928     
   4.90125818183601        1.43623712140606        5.72838342427828     
   3.05292141397306        7.59767833697901        3.63495440209519     
   6.97685929450472        7.58845428629935        3.80122192362054     
   3.04641485740207        3.62470620513742        3.74068952306962     
   6.93040065852776        3.66861705873637        3.79179980034037     
   3.00322088583505        7.58109395745824        7.57766435845075     
   6.90667644631347        7.53841539826279        7.69895371999291     
   3.08323299632322        3.61872509718369        7.64693276389088     
   6.96099516565190        3.70967564449728        7.61708986437083     
   3.32383150213021        7.38600394269803        1.79644610820637     
   2.86368823693779        5.64739054918058        3.91342697904532     
   1.13490591625454        7.78983820013636        3.44356733696512     
   6.42721118516488        7.70696237804570        1.85878401362365     
   7.22358438105613        5.64662728393887        3.62512943439082     
   5.03331679846759        7.37625895897250        4.06265743036112     
   2.70198847880364        3.84236595785449        1.77036420200014     
   3.22426282669940        1.66655413834634        3.39980409161958     
   1.12512302135349        3.46594460563434        4.00207289257399     
   7.15920310486240        3.51060493963641        1.80969139294555     
   6.76140185549380        1.69864376392493        3.90208553945440     
   5.01144288291580        3.85365384149401        3.41562826793505     
   2.64193634746444       1.032070746829962E-002   5.60157571074960     
   2.81388487107674        5.58008304595823        7.24612013338692     
   1.09691864881452        7.85557305295330       0.240760060794362     
   7.36048276625856        7.56583346939265        5.75253643564439     
   7.29655768346347        5.72320782456363       0.171072283891888     
   4.91243825968980        7.36935263578434        7.23745758829415     
   3.36662502902571        3.30012918024698        5.66950173320464     
   3.20739165645718        1.69013061399502       0.126496828614580     
   1.06985634055005        3.40063029897897        7.18473822330467     
   6.67208091181760        3.96699413324936        5.76814608342327     
   6.49563236685426        1.60639600015234        7.48105197019343     
   5.04556323957262        4.07092478303534       0.136449591509091     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.794322444337     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.338717699574204      -0.501940487646023      -0.172840732249056     
 -0.161348116622333      -0.454642046305171       0.490615232811206     
  6.396331705947920E-002 -0.119080831994841      -3.036422119683599E-002
  7.627645992523563E-002 -0.497953353727854       0.395281742611630     
  9.644089183432301E-002  0.228827864322105      -8.799999312003096E-003
 -9.140246653040580E-002 -0.597426414298604      -0.670836338601202     
  0.124735030998123       0.195538609538997      -0.250611739426870     
 -0.175568952938589       0.311696133876428      -0.668443451636668     
  0.562833660167535       0.515436603452977        1.28597613551854     
 -0.725403978035628       0.572551542686949      -0.153124328827367     
  0.333768518816335       4.573217192978494E-002 -0.213135651228370     
 -9.114443159897187E-002  0.254246912118739      -1.985451103804208E-002
 -0.380772951904850       0.272355798776964       0.532563201441080     
 -0.351377451307993        1.34403576286431      -0.195879130707616     
 -0.818874294071130       0.355475317678371       -1.13594965696114     
 -0.853909109774812      -0.459844083202246       0.718800858608395     
  7.343163866920228E-002 -0.465180433851310      -0.620078648644926     
 -8.646361424517532E-002 -0.388660045396700       0.312407194659686     
 -0.241377299958794       1.974313782618065E-002 -0.667492472180953     
  0.932637045007437       0.295954157231319      -0.203625200801946     
 -0.244355021713770       8.503201849122807E-002 -0.134564298535749     
 -0.173038008083166       0.112419216695314       0.484769005601420     
  0.154616808561743       0.398749607547865      -0.147439068971768     
 -7.262917677542588E-002  0.113874224687842       0.100617876999645     
  9.093130111182446E-002 -7.954616347844534E-003 -7.614989622370665E-003
  0.408630954718692      -0.222744516511344       0.362969753757507     
 -0.352062141382841      -0.242231275797729       0.218482467601729     
 -0.527491968693554       0.113343763071583       5.522630015212879E-002
  0.686839078281726      -0.483955473119267      -9.181697675078614E-002
 -2.974993471258561E-003  0.291000725763245       0.261864858701359     
  0.515007501173507       0.226764868172627      -1.226721558599280E-002
 -0.523923783963284      -0.601126136672089       0.272952933442973     
 -0.306307041560453      -0.508789851855816      -0.442012444435255     
  0.406601111871024      -0.344406625318624       0.295331020172018     
  0.120101156370482       0.451368818547263       0.225464065432540     
  0.363104239648760      -0.173343358618733       5.150198066164762E-002
  0.429079618983571      -4.930329591970171E-002  0.896421006282158     
 -5.093814113505497E-003 -0.104227975203813       -1.09696442211097     
  0.515589045779849       0.484197240048958      -3.199788158246685E-002
 -0.105548942830156      -0.464294067676097       1.506525608261671E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.18558644324927       -13.8618463425104       -13.9868347892400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.581121698378016       -4.80094764058421        4.23079985441248     
**************************************************
     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
--------------------------------------------------
  3.950869322670773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73931274591771      -6.132513938973388E-002 -8.226278850221050E-003
  4.868847708669664E-002   7.73674566375010       2.170366143669602E-002
 -4.101776171319951E-002 -4.467540715872473E-002   7.89507837972327     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.17843752107872        5.58321018064739        1.84766756657194     
   5.04527947197526        5.56239496325142        1.79731570121695     
   1.22880209485259        1.57289739192517        1.75038571679010     
   1.00269800965797        5.30192789734105        5.71827084898993     
   5.03009843518833        1.61385719816235        1.73534810439855     
   4.76786627452487        5.45690477975018        5.73789708128397     
  0.874455706773352        1.36652356424318        5.70288574225294     
   4.82335468929981        1.49219453633939        5.66667232065085     
   3.00029739418663        7.33053016087241        3.76323569800957     
   6.84609952279847        7.27336851781400        3.74929131408411     
   3.05772334549425        3.45707804808197        3.67700095905668     
   6.85996701985282        3.43094028030957        3.78432430400087     
   2.97698814334274        7.38539178739393        7.63495215347234     
   6.88305869057556        7.26215874638954        7.74240812336610     
   2.94290620059414        3.43455805839749        7.65223436017431     
   6.83560266626821        3.42261595892088        7.76459916872920     
   3.16713868215702        7.05727196130060        1.77440325822469     
   2.78168107942530        5.40538262444880        4.02204340702019     
   1.09770453770466        7.53754070485661        3.54314995005021     
   6.72487273560345        7.49563337899755        1.76789693400002     
   7.11298322026567        5.35737279717511        3.60308872037992     
   4.91246827782892        7.07126975529667        3.93412481675124     
   2.68182318529084        3.64734517640557        1.78782262106960     
   3.27820643819351        1.49825228268958        3.47093600429622     
   1.03766795589399        3.13439612992336        4.06036316399444     
   7.10211185445282        3.08920426672099        1.80507539692267     
   6.55710870943033        1.45178314132208        3.98312188648422     
   4.94297350960286        3.71741509132061        3.39694024739156     
   2.88954369860126        7.64360799951528        5.76304745426992     
   2.71159147751187        5.36860862008056        7.47320585225517     
   1.04020406304012        7.54801111650224        7.86956255040820     
   7.19578542073422        7.06770905563507        5.73108634939396     
   7.16780821409402        5.34560323405550       0.186989369661908     
   4.96154474186196        7.15254873111625        7.49914215000949     
   3.40614099335920        3.29783931257199        5.70432499234548     
   3.13228519545927        1.56853303348512       7.049581442237272E-002
   1.01442974154299        3.17833886899639        7.15896805497127     
   6.56105578443617        3.75923158502183        5.74103292398391     
   6.50263161361021        1.50757208410754        7.39863247157587     
   4.92374952363049        3.74734720379375       0.226410615791036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.720759958851     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.179907803261478      -0.341415051429575      -0.271487121678724     
  0.128893084890249      -0.772082278113577      -0.101446824610696     
 -0.150783148782615       0.409769576716917       0.578923743503830     
 -0.354743527326400      -0.858371371093720       0.247106480050246     
  8.143071439859190E-002  0.576342995052963      -0.163059078982957     
  0.231069334396079       -1.00287009990978      -8.834659768769666E-002
 -0.178921754140690       0.546244002354778      -0.457392013365128     
  0.371795187054970      -0.231403267625065       0.217284332013499     
  0.325486040029225       0.231235673672094      -9.819513031703073E-002
  0.669280410992433       0.144009004777150       0.340458511491317     
 -0.835478704466510      -7.025154874813389E-002   1.02893400317207     
 -5.647306066374153E-002 -0.210715822661563      -9.591384507294443E-002
  0.132854310553208       -1.09795869757658        1.31793915274314     
 -0.120734024207823       0.284576291499740      -0.637617669364524     
  0.360158891264187       0.338057661071379       0.218290231340609     
 -0.284228519448795      -0.363254060924463       -1.20016053217779     
 -2.030393230823664E-002  0.322234378042679      -5.050115593193712E-002
 -0.106640111518085      -0.192957888134930      -8.178636017972549E-002
 -0.356572988824672       0.269998713429329      -0.173383840221395     
 -0.222738632259829       0.333116497200641       0.234122312944367     
  0.332721925779023       0.262891842990676      -0.627337896415955     
  0.424558110655978      -0.125513189901429       0.214932156952537     
 -0.523144470931100       0.245041587143100      -0.603628228150031     
 -8.538875781927122E-002  0.353718865512283      -0.190953797622789     
  0.597152073328673       0.358688188319376      -0.128263125714514     
  0.410866021543511      -7.260851101603734E-002  0.151485588878693     
 -2.040158547749795E-002  0.103506464646606       2.544160609461536E-002
 -1.650596510820744E-002 -0.170984913710643       3.676777960234642E-002
 -0.227956192559421      -0.161087222922151      -0.920513691669285     
  0.183968652739332       0.378875948126269      -0.328493780669154     
  0.499637546281607       0.145270426387755       0.266295209769997     
 -0.837192483322924      -0.178530718933918       0.294188188643600     
 -6.159426447443056E-002  0.369872639023638      -0.116776909122433     
 -0.506611841213014      -0.513626387832623       9.883441663370933E-002
 -0.363263398317283       0.323680438798653      -4.225397657078187E-002
  0.288185605805387       0.116292887869158       5.629712502098273E-002
  0.116505784887670       0.579647584004331        1.29502211828381     
 -0.217025563896227      -1.444073937270471E-002 -0.199084671135489     
  0.417628416670039      -6.904312198091829E-002  0.222174601797806     
  0.155913764812006      -0.243685454920320      -0.274135362801396     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.42959825772135        13.2650688818262       -27.9944697671843     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.47393152343862       -3.84297530986871        15.0475523948796     
**************************************************
     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
--------------------------------------------------
  3.950869322670773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75824308427086      -8.618988718036246E-003 -7.920887718844837E-002
  4.904996385430013E-002   7.75385040621515      -2.744613626897351E-002
 -4.069203688633951E-002 -4.432063672137440E-002   7.83238302700568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.15679625255786        5.55184133571482        1.85666339262461     
   5.03138355086818        5.55495748914419        1.70082678732998     
   1.19574421597426        1.63506654353011        1.75188958145031     
  0.990937859354896        5.23289523706123        5.59264819995533     
   5.03192175524235        1.64057184047214        1.63620998708453     
   4.80350053961412        5.43292854887974        5.63244476843743     
  0.856294477441454        1.37879457383495        5.56600386028608     
   4.85718324758592        1.55854627298670        5.59116568610272     
   3.08844011253851        7.41224124228474        3.58148489586479     
   6.93822250743907        7.32415770548880        3.63803177436196     
   2.94496185399877        3.43252687970695        3.70885059591312     
   6.82419697471570        3.44325187590449        3.60037091762427     
   2.96803905031563        7.32948421290675        7.57389158269968     
   6.86915402160853        7.29021397611124        7.55976234312987     
   2.95347574480335        3.51704414482901        7.59097983717082     
   6.83368400214567        3.51226612787371        7.54041183087970     
   3.23545275866593        7.16469936118325        1.67225100696766     
   2.77015723401974        5.37648013646053        3.81868540674753     
   1.06918994522020        7.64938564974473        3.40255376112321     
   6.61145696940787        7.56679051600094        1.72989061869626     
   7.13571197095528        5.39240097954149        3.28877310169437     
   5.02053790666336        7.05769139178417        3.83724297622590     
   2.47915619742098        3.64503931359585        1.65273631518347     
   3.18337791507309        1.55967097512286        3.37131724868100     
   1.03905897559953        3.26254439105586        4.03644178446242     
   7.12275433082743        3.18795945695885        1.69183907997254     
   6.59861961412742        1.54424844970781        3.95126113723319     
   4.89402944573662        3.57841144957427        3.24547484062807     
   2.81503107945864        7.62666589456707        5.50323089133139     
   2.80709063829003        5.48948781879244        7.26177336398071     
   1.07749237214630        7.63814043173786       7.777269981456478E-002
   7.09722944653191        7.03783697252616        5.61685514800350     
   7.16965679113142        5.46434037983217      -2.376981155543141E-002
   4.90201767867291        7.11754385798691        7.28777776732512     
   3.32898954371962        3.39713576346101        5.59968613857543     
   3.23971325609232        1.64039538558356      -2.609628710397763E-002
   1.01523168580473        3.30503543378970        7.24851440668282     
   6.51940249725952        3.78093913418588        5.57610366245262     
   6.62525029727544        1.50657113456032        7.37537775987193     
   4.93057946986690        3.78463575404253       5.789634494766596E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.826874999664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.436685443032046       0.261155077922999       -1.12799500647575     
  0.605689235737266      -0.305769511851486       0.277311985971544     
 -0.340048123884979      -4.561527057483775E-002 -0.633678895448707     
  6.934963870185130E-002 -8.051311897046982E-002  0.598639805479957     
 -7.822783218322170E-002  0.279260282019766      -0.133589489485738     
 -0.195119507473195      -7.918068904194790E-002 -0.449034074005608     
  0.126249154649080       0.218618499049658       0.803188109186263     
 -0.183772748809461      -0.447010843734525       0.541305120728801     
 -0.670579307218261      -0.546074803672180       0.635264844484868     
 -0.784363247981762       0.148653092291313      -8.561835735198313E-002
  0.721636995266701       0.606794241604899       -1.42781400858794     
  0.182520676779870       0.505832707607466       9.576455769658522E-002
 -8.842768452476914E-003   1.22057553300621      -0.453495462677339     
  0.138948784557965       0.776508844449816       6.237870471208759E-002
 -0.526336349332132       1.087068820308757E-002 -0.468104624791765     
  0.223035932422660      -0.562488019946370       0.259281220243028     
  0.206479808285469      -0.186831435950544       0.295999451852826     
  1.126186829311782E-002  0.477252437366403       0.145960119986060     
  0.206830649607160      -0.167402361974728       0.266889529614700     
  3.084133913140503E-002 -5.518749987042455E-004 -0.721620222046898     
 -9.563331076676583E-002  1.287825703462498E-002  0.555170989108907     
 -0.463589800781639       0.224425901758860       9.134567522641229E-002
   1.00407447258775       0.249806427483748       0.462685975950354     
  0.288293072059207      -0.112779828457077       0.326340758876886     
 -0.304797295050176      -0.119591809359021       0.192088499236840     
 -3.294038348391397E-002  1.040891736420801E-002  3.494411726291814E-002
  2.883552718882577E-004 -0.417679700653680      -1.815880210257987E-003
 -0.208909696515370       0.408043451081888       1.192637517316243E-003
 -2.723142908296385E-002  0.104247250227755       0.426096004953446     
 -0.279057079875202      -0.942728920171552       0.203136703723451     
  0.449870235558539      -0.162239512322561      -0.420397799324576     
  0.418095357526268       0.182077139686359      -0.376136445680786     
 -0.225606092433329      -0.395439450287454       0.169233535589228     
  0.119217517236916       0.265889775264080       0.373720714458949     
  3.998181215191291E-002 -0.486585389524699       0.559031862304892     
 -2.687722624975071E-002 -0.666752195581244      -2.656737082343471E-002
 -0.327441204846451      -0.245953490783923      -0.399266866946111     
  0.337499477289009      -0.231930031492178      -0.328269955897390     
 -0.283230503179685       0.267084857172815      -0.545951220141584     
  0.313232562708044      -3.456287004000728E-002  0.226557846990240     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.12611325988794        20.8119747875128       -13.7487472324144     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.34729690070321        4.63458277245995        19.2509482314089     
**************************************************
     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
--------------------------------------------------
  3.950869322670773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91673881118007      -3.136846972098474E-002  3.150628385110226E-002
  4.872470981035141E-002   7.78735001389007       7.654448948983680E-002
 -3.990991584491202E-002 -4.346877219687740E-002   7.68184075764773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.517651998469678        5.13624991106298        2.10340414472229     
   4.62349549658493        5.00896285520161        2.11844212327872     
  0.402227523351812        1.13736733796304        1.98734123518936     
  0.341544045378398        4.81848744059431        5.92232903681554     
   4.39522409886401        1.28430446866127        1.99047300297395     
   4.32925597038740        4.84921834824150        6.10649248071411     
  0.372025121573139        1.02107287753628        5.79055376382114     
   4.31536262024965       0.819055525825715        5.87819402292303     
   2.49626752394407        6.91848258797747        3.98027111937076     
   6.42598312227469        6.92998588485941        3.95224022664713     
   2.38055461237200        2.98843590509723        3.97908271959328     
   6.31312051164715        2.95764383954239        3.99721566267116     
   2.38430486973390        6.91149436640363       0.191885778189488     
   6.40333405296596        6.95212655599584       0.207328844157833     
   2.48214186816432        3.00741670715191       0.107567085749674     
   6.42656586625499        3.00962438037280       0.103598763458265     
   2.58751395394326        6.55646941050023        2.02113518891921     
   2.21767378143530        4.91491827820641        4.28708399712261     
  0.461496894784195        7.17966343833137        3.61661916783118     
   6.06852841463067        7.20623188317465        2.08926662179616     
   6.60837044588830        4.95525508176513        3.75794455317476     
   4.46891741193799        6.66774535191298        4.35864620019519     
   2.09302287780681        3.28124408514832        2.11124750937826     
   2.52964641965653        1.01600073670897        3.56704285075882     
  0.371425921170716        2.83461743698519        4.29061968128058     
   6.60740362156219        2.78795067154203        2.08347360590668     
   6.06008900655781        1.06299047846912        4.17826680547241     
   4.30950242676943        3.12833540793558        3.50542250251287     
   2.23053405801536        7.26973499092084        5.91323672502742     
   2.09943883631818        4.93378036039343        7.46865231984123     
  0.400728476690201        7.15312675056596       0.481210597950362     
   6.65324495743606        6.77154954290955        5.94579467198600     
   6.64021785205935        4.95771136219900       0.330691878973319     
   4.36705496282555        6.62064296088615        7.60740597334327     
   2.71333226241242        2.71547810712460        5.91261994878571     
   2.56743261981952        1.09773118144969       0.442008028664659     
  0.437851060114319        2.76369922795564        7.56968515559946     
   6.01038031852854        3.19108044390568        5.87836327829230     
   6.11010476476362        1.04010106609088        7.56789670364583     
   4.40438097200117        3.36735536117715       0.400490233272554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.771102869403     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.347063433176093      -0.570466705172722      -0.330012906700395     
 -0.498367942210670       0.520124670608981       0.410308845834496     
  0.910345388941208       0.768173766645341      -9.668001546657487E-002
 -7.688914753013973E-002  0.100399122020030      -0.102384785134504     
 -2.568419840337135E-002 -0.281910598968930      -5.936808035059970E-002
 -0.727991688963945       0.291906002251516       -1.42136391544502     
 -0.518712089650756      -0.144107545893125       0.391110837910232     
  0.269119578139419       8.883811819344882E-002  3.674267715304990E-002
 -0.616029067304929      -0.717712229116633      -0.310600555989724     
 -0.671150493586674      -7.548765964926737E-002   1.23166992803188     
  3.780615516672235E-002  0.211691152210823      -0.199739617055647     
 -0.156831680879806       0.658126209142437      -0.293097924697125     
  0.530285703713275       0.243932822609799      -0.516881100840626     
 -0.169391652478540      -0.259173576255646      -0.530255371477268     
  -1.44209078983957       0.642787615789266       0.593270527582099     
 -0.358452466370092       2.874143087343163E-002  0.623160216707093     
  0.682713865214355      -0.246372534812961        1.11104536280385     
 -4.192981556530127E-002  0.456726210363989       0.102980651856414     
 -7.734634436224594E-002 -0.447923803240411       0.672665671832698     
  0.180961108754030      -0.464877178309524      -0.289890168499426     
  2.854757834573660E-003  0.180314549268818      -6.366076759276826E-002
 -0.475585134710622      -7.626589998852730E-002 -0.242174145880353     
 -0.164771937719843       7.260415245288880E-003  -1.09845677547284     
  0.308895454809161       0.542639337534621       0.532872321914198     
  0.257792442225048      -0.100113153769584       0.180630398927526     
 -0.128085540523848       5.157758803497919E-002 -0.353620626013559     
  0.266952876911647      -0.211888249805049      -0.166487946342515     
  0.648416369682211       0.228779423118246       0.774922755612059     
 -0.124941560773773      -0.354653960235857      -5.987367165657896E-002
  0.249582626825236       0.129872199829819       0.159264572921949     
  0.585112893223312       2.301536513570153E-002 -0.378080836889677     
  0.476495464266420      -0.416360367908222      -8.278312393807477E-002
 -0.141580266507825       4.179592834709570E-002  0.209991595215524     
 -0.107415017864262       0.381099677478780       0.289356637767994     
  0.140444866968106      -0.264375322557448      -0.120037709588616     
  0.199012144971504      -0.643117073817986      -0.109508751598881     
 -0.311367720331892      -0.266934841220241      -0.589357721543475     
  0.526270432468456       3.498301021643223E-002  4.035112061565998E-002
 -0.160691845068752       0.527600769819818       3.238223715811403E-002
  0.370950592922037      -0.624011708742097       2.391989923307331E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9400781648230        7.44998142665747        1.93374205948507     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.67538384224876       -13.1351364755894        9.89616763443288     
**************************************************
     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
--------------------------------------------------
  3.950869322670773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86407938594005      -3.621610710226305E-002  1.611798243442890E-002
  4.885868646852976E-002   7.72041779740936      -3.124538327792126E-002
 -4.021296646632523E-002 -4.379884651913808E-002   7.74017179057256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.504436361497778        5.16377776543869        2.02150953269425     
   4.50553847002581        5.09784607946517        2.06274111213031     
  0.488943529124385        1.18795504255817        1.95965752190271     
  0.367323322181050        4.78833914252365        5.90814126377409     
   4.35328914394556        1.21493184924165        2.03725157745800     
   4.18074441737461        4.71101808850924        5.88086370213797     
  0.427887541090125       0.953207161267747        5.89144363532319     
   4.30376924224218       0.781190264997115        5.88541176848172     
   2.38549284160036        6.80284764908418        4.00619247809207     
   6.29087252985421        6.77353853606456        3.95746850119534     
   2.36955898831826        2.94109949835654        3.99775386607554     
   6.39645758739143        2.99058528249070        4.01272463362146     
   2.50375000985758        6.82074870783788       8.162245138412114E-002
   6.39080906416367        6.80238039993773       7.678305699377330E-002
   2.31664393807882        2.96325341139138       8.352439972856401E-002
   6.22525078092369        2.99020819280247       5.958597794452277E-002
   2.65263218856769        6.71071441420257        2.03062557978453     
   2.05401633542224        4.99402176663933        4.19233581806893     
  0.417226075905208        7.11726196792244        3.55298086997808     
   6.06818673844032        7.08425595638782        2.05668505846024     
   6.62532575195453        4.85548356412204        3.68600493464710     
   4.36516217042138        6.41774952079356        4.29456388172106     
   2.04742897672955        3.14915438880899        2.04700796605600     
   2.73488370997142        1.00638780062485        3.84274435505641     
  0.437471446332369        2.66809541223938        4.17641748985600     
   6.54810031528489        2.72106034598727        2.07122245688642     
   6.01874164038612       0.992684878145969        4.29209414319120     
   4.38035698185220        3.30732633847438        3.78190477804796     
   2.14658481206544        7.00100927983673        5.91020787323203     
   2.04189131892817        4.85981478743673        7.65302410413346     
  0.439498758136403        7.07435785734588       0.376475307125709     
   6.49850086263362        6.57903000395480        5.89331623091506     
   6.54441726264634        4.87644937131346       0.361448824231586     
   4.36110295861510        6.47598021436444        7.50680456563052     
   2.67304575017698        2.76817516196210        5.91965417499093     
   2.64084721127647        1.05495877663117       0.316547688333400     
  0.335641403469576        2.77772085831844        7.47605858628774     
   6.21469748402065        3.40116340081590        5.87988707073491     
   6.06911392971949        1.05976393998368        7.52585253628600     
   4.33194800900956        3.22685790974695       0.503880289976406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.654296742905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.153940428373360      -0.588165488229889      -0.217491479227028     
  3.539257142627178E-002 -0.961348594704999       0.127970792477845     
 -0.258402414562783       5.561020003678677E-002  0.546448153028457     
 -0.508515497375575       0.131589589150821       0.294794131843270     
  0.533381413440262       0.545031869921699       0.155494402899340     
  0.433076695665077       7.173311339809718E-002  0.147347464434560     
  -1.25890957353918       0.112748285444942      -0.299627136576832     
 -1.868050739280858E-002 -8.537666813706267E-002  0.129657897174078     
  0.114684426272112       0.932758815500458      -0.822299727917612     
  0.751053845654155       0.450089099572577       0.393527351180110     
  0.417997491042121       0.605068715807497      -0.548348271263263     
  -1.14500854567232      -0.637491187904626      -0.885892149431266     
  -1.00999607461693      -4.658236894286147E-002  0.363593466018883     
 -0.981473678632250       0.610436133111094      -0.375967213372068     
   1.07806383340993       0.676421662824184       0.594266242195176     
   1.32915969739325       0.472097450689654       0.710805164063451     
  0.489043334286192      -0.418641885220724       9.802630025292941E-002
 -4.817988964398660E-002  -1.71575610047631      -0.240334231466712     
  0.190259615442070       0.226501344897088       0.640511458084923     
 -0.356392487808302      -0.151124147328489      -0.867035569999009     
  0.187030439273799       0.966944262355735       1.307321917914999E-002
 -0.265799894175079       0.492824827236864      -0.330210675846891     
  0.110148078534879      -3.156727659745731E-002 -0.159403242554633     
 -0.259933340167866       0.348463412421896       9.469598884944777E-002
  0.429373848130647      -0.162067255796215       0.516788294669786     
 -0.242833969118515      -0.525497913353358      -7.110895495160854E-002
  8.379472699144980E-002  0.186471756076736      -0.151511499972042     
 -0.499652464209639      -0.255245236017424      -0.354963359639218     
  7.652172063007423E-002  6.893351045180683E-002 -6.808989991367080E-002
  0.307169298313306       0.314962573777432      -8.648682151910965E-002
  0.586550075199307       0.197731884139556      -0.479296990505979     
   1.00288516391637      -0.165674246852681       0.342190421515703     
 -5.651154559461712E-002  0.236545490955630       0.406006445820641     
 -5.545309118515447E-002  0.431994946214419       0.645281761054942     
 -0.385838047841878      -0.362601670379038       0.221528177612959     
 -0.169767963826649      -0.194970436560366      -0.269636047213026     
  0.326725909623838      -0.546611220630937       6.755210125061600E-002
 -0.841446894042784      -0.607249494977292       4.350589851410670E-002
  1.079673229754977E-002 -0.526917865321820       0.200034930921087     
 -0.293214772748243      -0.151709549074668      -0.528351699362578     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.95780796791903        20.8975900643669        4.06589574932500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.01479271836140       -1.21901917110716        5.89002348451258     
**************************************************
     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
--------------------------------------------------
  3.947208866002355E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90765260585974       5.393407422236940E-002  5.746024324231060E-002
  4.925024666050612E-002   7.78034757500283      -3.387071958522669E-002
 -3.997855834906742E-002 -4.354353570627483E-002   7.69505303271119     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.572371289829727        4.97129658512563        2.24496743404920     
   4.62643002362915        5.00781996508439        2.21141658897140     
  0.724903285501556        1.08697459859336        2.27533672286071     
  0.343045653250872        4.81337418593061        6.06601971400953     
   4.47609961798638        1.18226938643365        2.30192103450249     
   4.20818593115269        4.81735699469982        6.10028015555273     
  0.297718416484760       0.875259979757913        6.08349677616311     
   4.26786269973545       0.807800101300171        6.18368438955257     
   2.48911514918780        6.87995167815559        4.12960922397948     
   6.35811175846730        6.86222558334979        4.13647452812183     
   2.40996788739261        2.95256149613923        4.23127493422010     
   6.37125723526256        2.98499858864682        4.25776422524361     
   2.49929909212371        6.83660503153457       0.278065218329042     
   6.46696508865171        6.91269330861908       0.318631724824657     
   2.46136053181459        2.99376885458085       0.316959060327417     
   6.45221365903732        3.03465794718364       0.316280428363078     
   2.63742857654760        6.55574658549345        2.22418002689455     
   2.23675896963557        4.91731714682498        4.47348008066729     
  0.442765373981178        7.03460973273460        3.88225980438795     
   5.93615294374721        7.15847749020348        2.33869393207910     
   6.59909866555582        4.98613340811964        3.81582102488221     
   4.39276636029385        6.65664738528116        4.50270214475937     
   2.08700158253165        3.09544339193408        2.20626925261747     
   2.65421617902828        1.03074629236250        3.94163076080370     
  0.446959288818649        2.76195609086677        4.49275685996113     
   6.52281221792464        2.69860250004671        2.24073197393659     
   6.08728844394210        1.05424661536030        4.50896364366353     
   4.42083967204047        3.20815442801486        3.90086495263146     
   2.25515280778280        7.15004018768635        6.07660075474595     
   2.13964986195993        4.95352837268743       3.956798616892974E-002
  0.492583368130447        7.09110267282718       0.560715770199998     
   6.65573295143214        6.65374567735744        6.08014596715916     
   6.72732815474665        4.97931190017604       0.535116955667148     
   4.49067674554591        6.56674813970205       4.862099024773388E-002
   2.74637720461737        2.72341279812198        6.07645668209427     
   2.80310356259058        1.05040150349519       0.509829749950281     
  0.503817701619735        2.73710049393807       2.755742935880533E-002
   6.18269947211644        3.37191735077982        6.13814623132105     
   6.15297385060441       0.981605106125001        7.73058178887384     
   4.41390159046468        3.27725645203164       0.634264481846839     
==================================================
     Total energy (eV)
--------------------------------------------------
  -299.002019434083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.211850560092578E-003  0.491642030959095      -0.439848684331763     
 -0.147717397977694      -3.749324480335076E-002  0.494420211794009     
 -0.937980239770585      -0.163491380520206      -0.278346848487223     
  9.808856243146416E-002 -0.208041729248129       0.147337317450899     
  0.245555431538934       0.862798528795080      -0.224367560627023     
  0.232387616259485      -0.109485556224982      -0.329655592840504     
 -0.377774820198159       0.204714570464815      -0.106461863212752     
  0.505350256245516       0.184195889131775      -0.190748512327455     
 -0.651120985879510      -0.692058458279210       0.247899600147406     
  0.140867490154684       0.791880137318624        1.23454419794103     
  0.544600595698939       0.311383059959665      -0.698627977879465     
 -0.466410953005347       0.182984848305223      -0.769263808709764     
 -0.165848468918361       0.455632232115796       0.553490528428995     
 -0.656887575884023      -7.163499119148308E-003  2.290480238584252E-002
 -4.642280976210601E-002 -3.778922379292424E-003 -0.570523094579321     
 -0.326479489059747      -0.447110818954571       0.486890330452517     
  0.304287210057055       0.148731302933022       1.139945142965820E-002
 -0.284195747801299      -0.252668452106499      -0.298970342546919     
  0.332724975427521       0.250072599829894      -0.251516255788982     
  0.907575487615870      -0.602865544552425       -1.69876417321547     
  0.121830458301601      -0.692349979374957       0.328253467676675     
  0.163857290028605      -0.135889784699655      -0.137958059240314     
  0.238515391054408       0.363086175024095       0.574871380723014     
 -0.169361806064941      -9.619579549111951E-002 -9.666789053322070E-002
  8.457859872880058E-002 -0.124578280214537      -0.259070373349494     
  0.914264968674402      -7.909777996518533E-002  0.623267434177089     
  0.219511010050049      -6.174467013509846E-002  3.795013260720347E-002
 -0.459987276963824       0.116733014988301       1.130614429290819E-002
 -0.286015402010687      -0.223220619221764      -0.213908184154870     
  0.264734291379778      -0.386150628806325      -4.472810853078799E-002
  0.362648006157282       0.460681385821203       2.030329334993719E-002
  0.352998287708193      -8.632880728235978E-002  0.344632283685647     
  1.609100884914491E-002 -0.181495736638991       0.896784062911497     
 -0.513270575029914       0.149913888037836       0.188188172417177     
 -4.442072413402356E-002  7.544415494400565E-002  0.844101616680779     
 -0.333739076244152      -0.538123948093968       0.595726024329955     
 -0.187817667205285      -0.298086131268399       1.666935063802759E-002
 -7.387291406913567E-002 -0.282660829501893      -0.504603880790755     
 -9.862922225768790E-002  0.769939938027166      -4.013508775839519E-002
  0.170391460943474      -0.110578660246967      -0.525369341511928     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.66606807082254        7.63136253919504       -1.95614034676468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.28642257138166        1.38350657534554        7.86503861937369     
**************************************************
     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
--------------------------------------------------
  3.947208866002355E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79173725166754       7.056579686360717E-002 -3.838063274085202E-003
  4.803037787111213E-002   7.68694910170311       8.837491077879722E-002
 -4.094962868651959E-002 -4.460119855483902E-002   7.88196416834132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.536817573425729        5.12054150111549        2.28982761977129     
   4.54428154992133        5.12301250092807        2.33379045434299     
  0.681303795656297        1.28620578906531        2.48710139448146     
  0.367489986274780        4.87161230743536        6.21072599949641     
   4.54317413991436        1.34557418666510        2.24850419520770     
   4.27927076441862        4.94016946332531        6.34262629516401     
  0.287056644833346        1.01520784296179        6.21868953746576     
   4.21607006907544        1.05358364011250        6.22016159907444     
   2.45726445114540        6.92054945996648        4.31347958118552     
   6.30331689686162        6.92851105396392        4.35138312555120     
   2.43531988964371        3.24677629316404        4.33976561113929     
   6.26973634337966        3.14369601904319        4.29201677053570     
   2.38049533731171        7.01541390730042       0.435217752523405     
   6.35741639650358        7.00419768252074       0.410487932848050     
   2.47006802549511        3.15694509354269       0.341319261805364     
   6.37758672567749        3.13721061231625       0.350506012122255     
   2.59272375503324        6.62962273415624        2.40105622532549     
   2.12054654520114        5.02374916681637        4.59730449728881     
  0.462470619035248        7.18814014126407        4.21067442666037     
   6.05162830419379        7.03076578366834        2.35871885349971     
   6.71012992438578        5.05744463189480        4.12385299265101     
   4.39334189191921        6.65010297735202        4.65815518618724     
   2.15188975146215        3.30577190985240        2.35301121472913     
   2.77927415463754        1.18442654082662        3.95973903551742     
  0.524758877262132        2.79534874175543        4.59315798839252     
   6.59079281323365        2.93390378671733        2.41204988170017     
   6.02408324458604        1.13011552137436        4.44344353337632     
   4.32880656509458        3.44472003186780        3.95934086627507     
   2.16247264232966        7.22176445779091        6.35903017988042     
   2.12773521758480        5.10419076022152       0.144899242254922     
  0.490464723512358        7.19466070916521       0.668925724280054     
   6.58492281166964        6.75157439586391        6.37687122528221     
   6.66262290695799        5.06567963834607       0.545151480894701     
   4.42568520242971        6.71466174435934       0.102905043821916     
   2.75735707808663        2.96423259951210        6.34078416912797     
   2.67050118171299        1.21264311544834       0.631000303993278     
  0.478083479029741        2.88173706547804       0.117461628702172     
   6.15786372858176        3.37303607149720        6.27859365656470     
   6.01974981989155        1.22980749511810       0.116509278775272     
   4.38317174458573        3.42996958979266       0.621723373769997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.821270830376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.254770223173613       0.123852998940395      -0.349909509648225     
 -0.389188654776962       0.198579419689259      -0.231012726906910     
  0.267871564404504      -0.104242328196830      -0.773710378722242     
  0.150535540061397      -0.192650398533507        1.08575170876332     
 -0.506496236832866       6.803570235045957E-002  2.613093591244474E-002
 -1.034896789882120E-002  0.283999745525285       0.175950398610185     
 -0.311714660662581       0.395855255664866       0.529820426763063     
  0.205804939568028      -0.576007012912308       0.199436415930331     
 -0.159687039209359       0.199768682059543       0.291262169952119     
  0.290019167661641       2.307019889445831E-002  8.295401499564924E-002
  5.419806603228974E-002  -1.85292215823770      -0.714496810856326     
   1.02528888184929      -0.246650980769946       0.674255162104750     
  0.651653500548151      -0.506669084104039      -0.332839040632814     
  0.154877636938730      -0.427381382446629      -0.143600332817925     
  -1.00995226552370      -8.142350532108496E-002  0.705281134558302     
  4.904410982300775E-002  0.321833068116120       0.356779731123656     
  0.238299037325631       5.908780459417334E-002  0.275833710941278     
  0.188373815154305       0.780583216199534      -6.571239935219098E-002
  0.321254497168422       0.118837434974812      -0.412627958994191     
 -4.182353195761395E-002  0.598912254466845       6.619778035423336E-002
 -0.666163538809678      -0.249365899375193       4.172390812930078E-002
 -0.153449148479217      -5.156277967437871E-002 -0.122155817539045     
 -0.133729080890121       0.407512098096191      -0.253218452296469     
 -0.321569216272441       0.134999551573835       0.490679179949880     
 -0.282193036391540      -0.215918015944938       0.113372069099150     
 -0.238019163442572      -4.554929763908151E-002 -0.717108565823543     
 -0.411087054154607        1.00922953048080       0.318109580613570     
  0.593681107603298      -0.238442710993325       0.498632543348168     
  0.478206789593473       0.159024041563828      -0.715823195675014     
  0.387741550593572      -0.332114452640641      -0.112534169310996     
 -2.087277917430862E-002  0.691182770339203       0.484120660131955     
 -0.104872762687239       0.299006329814414      -0.592441774961402     
 -0.399736893557034      -0.303642738028618       0.358914371986167     
 -0.671267057822730       0.153206525340504       0.277487373492898     
 -1.881997605262304E-002 -0.186863905130332      -0.642864581476292     
  0.174910567164329      -0.105201156754963       0.131937691601726     
  0.326356889796905      -0.490646867662414      -0.134939788946297     
 -0.607434599135042      -0.190415170278705      -0.778920297380238     
 -4.495316117483668E-002  0.391288049476051      -0.197853296560717     
  0.691851408867816      -3.252336639625555E-002  0.111598196914645     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.92881272923293        23.2741945957826       -24.9654344043861     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.18757817635828       -13.5652803398027        10.0999939185642     
**************************************************
     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
--------------------------------------------------
  3.947208866002355E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83620867986013       2.918901430825477E-002  0.154949436248416     
  4.909196186565285E-002   7.77061982233745      -1.508543008646294E-002
 -4.024764008793731E-002 -4.383661206474238E-002   7.74684575193335     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.794751897137121        5.31739846464895        2.15481325435074     
   4.74491448189780        5.43716451691329        2.29039334403769     
  0.721450032232093        1.45236622642306        2.09716631377016     
  0.598743510366744        4.98035053403878        6.09599463340804     
   4.59382053298509        1.68246076967422        2.18005686416279     
   4.36999454613900        5.20148987144702        6.12481207597151     
  0.374335230783727        1.20416753649490        6.01508282096840     
   4.39164334356928        1.22940597371135        6.04674102153302     
   2.58980246816747        7.20197442457176        4.09984826275624     
   6.58126617872707        7.22797991641191        4.11463048590869     
   2.54522605082569        3.26800364757605        4.13595710229328     
   6.47132357962498        3.38195319708817        4.21268002109577     
   2.61940799766202        7.24785904013058       0.219431821447022     
   6.55315039244864        7.22290838131867       0.310159731512267     
   2.64761210115232        3.37159639795486       0.262511935760375     
   6.53934753681229        3.36370703568377       0.320686308826283     
   2.82117005967536        6.88517257279834        2.21205483084534     
   2.25767672477709        5.27674539918187        4.35685306364837     
  0.697871237161829        7.38030247138863        3.66855040814045     
   6.24597626418859        7.48723825693156        2.23011726334175     
   6.76326894391680        5.24580817600815        3.96640292473377     
   4.57669199451674        6.89885085343697        4.40311456727023     
   2.30793509445618        3.44649510885201        2.21123122896151     
   2.78287304194315        1.35713778466964        3.89542605442206     
  0.636083218984947        3.03356937305475        4.35575430615153     
   6.74504687249883        2.95684250629088        2.29232417471411     
   6.22925694132137        1.40567203321131        4.41048105012663     
   4.56131564664946        3.58031141439195        3.86173373880101     
   2.29587600986290        7.60553969358873        6.11808030267149     
   2.28620633762581        5.30043506023506        7.73749799981977     
  0.649785768862812        7.47459236392311       0.343119161545979     
   6.77816332321045        6.86841794484780        6.16127350458525     
   6.85259917118327        5.30942009954664       0.734546911719848     
   4.54243891386680        6.93852189397664        7.70598941485124     
   2.96591253980571        3.20233485480104        6.10834466768995     
   2.83830753933332        1.37654208125948       0.432393110970455     
  0.683062410800483        2.93647022247984        7.73005800498979     
   6.27989599242278        3.60189000111249        6.17554544011790     
   6.16557178142604        1.39749985547455        7.78914550840335     
   4.55944740991214        3.68166192448508       0.631834830442789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.976158703146     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.203305064117325E-002  0.571029324787274       0.163631979593798     
  2.153880364635688E-002  0.127475341256077      -3.646904796976901E-002
  0.347868187382604      -0.457354488422191       0.188929746535418     
 -0.765436000119716       0.457376685151482      -0.357398154200755     
  0.168569473809420      -0.590925791754642      -2.714640306552333E-002
  0.622891561564184       4.630350599760947E-002 -0.518363951059814     
 -0.126939829739882       9.645928725032320E-002 -0.132402694850678     
  0.164493704623016      -0.284277390990125       0.340024281107333     
  9.033505749823453E-002  3.869066481700760E-003  0.231964695960094     
 -0.716660660486114      -0.535703185257640       0.948005753429252     
  0.617483101254895       0.718585086689839       0.197859769073438     
  0.714343147000370       -1.03873161997496       0.228990127157430     
 -0.215835239045761       0.157538884804897       0.567860268321432     
 -0.213046990368538       0.185845637979260       1.249022280148599E-003
 -0.293911963308099      -0.704747768114729       0.190067076841526     
 -0.140926965002638      -1.930637530787496E-002  0.606918845159613     
  0.243900938631787       0.177173138406354      -0.450770421489168     
  0.393659703343057      -0.507677284768033       0.237257992255997     
 -0.841267106698686       0.299640550400987       0.313749454362303     
 -2.495397638074415E-002  0.194591517159486      -0.328339181490915     
  0.282165336009012       0.606219978061681      -0.413441320535947     
 -8.738966616653222E-002  0.272671636557348       0.288988202158454     
  7.643879597791501E-003  0.154127380735549      -0.545894248097745     
  0.401590758607004       0.222885787142726       8.848269513566723E-003
 -0.304179137075897       7.609190048769147E-002  0.324607216046036     
 -0.252409147616450       0.822693949436580      -0.396847693348831     
  4.044965409996346E-002 -0.295335660932664       0.351992217805168     
 -0.695646866987468      -1.759981238865674E-002  2.571262422883745E-002
  0.739904490597020      -0.875005924416800       -1.64414445565255     
  0.244025999242591      -0.672821783777706       5.216535980427912E-004
  2.559937964856221E-002  0.247843987070760       0.662959856816915     
  0.250052946751228       0.465665152390725      -0.475518767661843     
 -0.133369169226112      -0.777871049538670      -0.346397107239336     
 -3.459279346649060E-002  3.912814277375640E-002  0.393607483358720     
 -0.417952861515169      -0.309827279464957      -0.169077581519925     
  0.475153525271486       0.556435257504850       0.717392917294888     
 -0.724578372410616       0.475680546503015      -0.272566727750127     
 -0.160004667461519       0.227966973788140      -0.346570671124133     
  4.483267802135326E-004 -6.723348701538115E-002 -0.222935154689299     
  0.329487220574248      -5.827679806699486E-002 -0.300744399813127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.76031452510566        8.16302230538845       -4.49109229789401     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.81692794701463       -3.52922174909628       -2.19990913481555     
**************************************************
     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
--------------------------------------------------
  3.947208866002355E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85499753105176       5.989701190240033E-002  0.132607751601744     
  4.885707288609010E-002   7.75233963659831       8.091360208219864E-003
 -4.025796925189912E-002 -4.384786230333743E-002   7.74883390427661     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.811128848837626        5.32693122128663        2.15244019784580     
   4.78524806910260        5.48038181274189        2.29646244659589     
  0.762554622459021        1.48060616982577        2.09182273159559     
  0.593154824140373        4.92345092929259        6.11361964115054     
   4.60553005469417        1.70553939004335        2.17319560785371     
   4.40111533988337        5.19071708557026        6.09497829004632     
  0.402722627169138        1.20253555515018        6.02328073958944     
   4.44490442203783        1.28667805412988        6.06987165544007     
   2.60128062476407        7.25234950232946        4.18153651384681     
   6.58433464315100        7.24761755458287        4.19807529798443     
   2.59028117609603        3.30411944561425        4.09688463251260     
   6.46455258331885        3.38229242520446        4.19001808500906     
   2.64057933180064        7.25169914828490       0.161334614278291     
   6.55499189015924        7.25560420475676       0.279821471627549     
   2.62703122225128        3.38007511714930       0.284008865129487     
   6.52103753260775        3.36534933547916       0.296636290999592     
   2.83340615340407        6.85426644358496        2.12083073753774     
   2.36036788849798        5.23341755161736        4.40085075944031     
  0.642497089791117        7.43233285804820        3.75430142755612     
   6.24432715408015        7.59592217534928        2.21335902480392     
   6.79168724769275        5.31088826551625        3.83490074323507     
   4.64740288571616        6.93959759466344        4.45007139370914     
   2.34890686217210        3.47404312047547        2.12896039100815     
   2.83902745226828        1.40139028834487        3.97844550361431     
  0.600564168607461        3.06037873002532        4.41757817207066     
   6.72745272528003        3.05861474825289        2.21789245854017     
   6.26609269194115        1.43185820877037        4.49312856076375     
   4.44880467196562        3.59774534626872        3.87905010690131     
   2.45697418579781        7.46977219947159        5.95736838754740     
   2.24497671644323        5.23958395953971        7.67741460354953     
  0.692654160856643        7.52838366131686       0.447236083342407     
   6.79025883599157        6.88391503157724        6.07955059439483     
   6.81858891375574        5.31213391554255       0.639629763710632     
   4.58755663453707        6.93629518472867        7.78585295631794     
   2.98552713598207        3.19119451763622        6.11165638217636     
   2.94239922965350        1.46611211046380       0.451848386537536     
  0.622113805245646        3.00208860035953        7.59905831756690     
   6.21292850525800        3.63218350749705        6.10750779114371     
   6.21253803355643        1.40927092194263        7.75850795895466     
   4.64679235693983        3.70913151105647       0.655792730251917     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.958814517515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.415046420777938       0.820894247710603       5.996347501625648E-002
  0.165073950570865       0.224776588955619      -0.246414845048568     
 -0.331714765440435      -0.423884324342711       0.571279856460821     
 -0.748774416285485       0.637477528354646      -0.999130103778570     
  0.340336004687315      -0.616988803335983       0.134833020210399     
  0.125515009311759       0.248305278175342      -0.107773183102240     
 -0.155209934636414       5.788402217585489E-002 -0.583275247000976     
  0.112031145765212      -7.437956365333369E-002  6.729592767129207E-002
  0.473937742965803       -1.16576194127103       -1.80478094110950     
 -0.308537368173786      -0.157527162211750      -0.623929066448342     
 -0.417420962961307       0.333457317756006        1.12033716074575     
  0.502501347107557      -0.184733609789384      -6.348890036967100E-002
  0.397046383926768      -0.303563476374272       0.882204877072027     
  2.645330163865110E-003 -0.163451608533004       0.268767592272430     
  0.691670490948873      -0.237478666054825       -1.18467827928253     
  0.117188432705999       0.523664725936225       4.884921337877045E-002
 -0.298892188115481       0.686472765626617       0.416697048126563     
 -0.226709995567052       0.309837497307221      -0.344708091907468     
  0.341249790568894       0.265514192879963      -1.075022969453896E-003
  0.231684465294692      -0.192386495148481       4.339818028929106E-002
 -3.971912657395613E-002 -0.247310055852158       0.163007522070113     
 -0.691507558118339       0.226169849743205      -0.126132726465653     
 -0.626196820365124       0.123176710730977       0.570539119957649     
  6.373803481847179E-002  2.638206049768034E-002 -0.799782125077064     
  0.213426634077254      -2.120131026251386E-002 -0.226332073635360     
  0.404653802951595      -8.055328753362025E-002  0.686132889453714     
 -5.925325303919739E-002  8.607847238907342E-002 -5.338037938663565E-002
   1.28630415674592      -6.712057416291385E-003 -0.278262529010936     
 -0.508325398420920       9.660213496391049E-002   1.98633443556619     
  0.418097166342524       0.406690075722032       0.430433539796267     
  1.201063118873927E-002 -0.152410798608446      -0.470476962487354     
  0.463695437585628       0.334926759688732       0.900724081948143     
  0.397076113305835      -4.245164165351505E-002  3.012865959376682E-002
 -0.492403667503799      -4.039675094811551E-002 -0.196704362700868     
 -0.427270824409052      -0.258565008875577      -5.596251991955600E-002
 -0.194900440539635      -0.614917834766207       9.920852047499545E-002
 -0.202033555214848      -0.220807215166197       0.559338681180418     
  0.132960329474674      -2.162275717451080E-002 -0.154758953657563     
  7.180601194572299E-002  3.875897171776891E-002 -0.296966147303831     
 -0.822781490737474      -0.229989259251161      -0.417662374943403     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.687347642205067        15.6368368133453        1.88884627765712     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.46265450585503       -2.19664138863887       0.280135794026803     
**************************************************
     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
--------------------------------------------------
  3.947208866002355E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82709577525641       4.552618297964139E-002 -8.834572504231539E-002
  4.882468821549872E-002   7.81544017476104       9.150741364006444E-002
 -3.987695918205911E-002 -4.343287671442187E-002   7.67549727548223     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.860210706499599        5.60001169282577        2.13344867610481     
   4.80544121704507        5.40198847851004        2.02242815712396     
  0.889588791232950        1.68612207961252        2.11117998721970     
  0.691281133187792        5.26347216336566        5.98430762692735     
   4.74565967466359        1.59118583616389        2.07229704882877     
   4.45516453699833        5.18238743939934        5.95084448196308     
  0.513159548249238        1.45691946600283        6.01619702547213     
   4.54747486282308        1.26065152961997        5.83642371692071     
   2.64224995179266        7.37458482768769        4.05456084000960     
   6.64789852887192        7.36459692897852        3.94950485822912     
   2.68794578853982        3.45444958348126        4.00629298081798     
   6.62273398854454        3.48692740842779        3.96170867416963     
   2.71373364197904        7.35754800343534       0.215277180305697     
   6.63765011796482        7.39280000255447       0.191269225060934     
   2.73871328962954        3.44716675470376       0.135198697656130     
   6.62629894798832        3.48159738681863       0.141562379512690     
   3.02961668103387        7.02839401214551        2.18991806330162     
   2.53722243795699        5.41688623036137        4.32213536837053     
  0.693325176106784        7.61213478117979        3.69372196915117     
   6.27073752084851        7.58689489488657        2.09723168666927     
   6.89508196936450        5.45647510332953        3.65665351489338     
   4.63383597700322        7.27382085995850        4.42195349410219     
   2.39213832108591        3.77526113416141        2.10442628527088     
   2.90562092681791        1.52347208812301        3.61067868028820     
  0.699947206847111        3.10766034988001        4.19388427839217     
   6.84049218694581        3.25193121233470        2.03199122414981     
   6.31606780753838        1.53438834027879        4.19635453036547     
   4.66877579779733        3.69041572740353        3.73651387215540     
   2.36428595910921        7.68562855185861        6.03239587631287     
   2.34127012205968        5.36922321227180        7.57237542385891     
  0.705189251153738        7.61146908843796       0.528345528603983     
   7.14611546050817        7.22674752482992        5.94269718208428     
   6.87068296578364        5.42845439187925       0.395804430739788     
   4.64089511242023        7.08634239462162        7.45737602049087     
   2.91897630274693        3.14515653140997        5.94381940214698     
   3.00389647819455        1.49150451513743       0.420835129090214     
  0.732423427631643        3.13683108062851        7.66015668231243     
   6.50305881455790        3.82728916180327        5.89388938195225     
   6.34813523206932        1.48940738833854        7.52550792367903     
   4.62085795156699        3.67504058238235       0.379904357548154     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.813404284316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.257326770961113       9.315011471680244E-002 -0.346048717491316     
  0.283306872745000       0.410168644451442       0.630134545395318     
  3.857687733266076E-002 -0.481893625308709      -0.174828103076290     
 -0.648394377106145       7.690802262725477E-002 -0.225620265445462     
 -0.154420920779729       0.312530740175914      -0.291978203808619     
  0.459227558486474       0.886709371840753      -0.654505938880794     
  6.498172438290560E-002 -0.464985355531668      -0.653321800297873     
 -0.144165424390420       7.421491190311677E-002  0.581021420746071     
  0.890755131005345       0.234031339121171       0.450941010520989     
 -0.346896619062336       0.335633348060216        1.49403254226052     
 -0.114154694862000      -0.166674888831461      -0.153104904215189     
 -0.198421303370909       4.369586313914514E-002 -0.202842278688911     
 -0.123557318576290       0.482044615219230       7.973952527183022E-002
  9.653938369704133E-002 -0.138585653193809      -0.383790883093046     
  -1.17509314700311      -0.275202746490678       0.661620753609729     
  0.256535798536785       0.117325818601877      -0.214309210434559     
 -0.312717345447875       0.140188229061508      -0.733919097831688     
 -0.563799732688927      -0.325380902202743       0.290404154216343     
  0.745149060514484      -0.219914743165902      -5.704076529393270E-002
 -0.222582442034914      -0.217439270243263      -0.700363058888617     
 -0.283956998069391      -0.136179180366988       0.264370185779593     
  0.262700856448610      -0.876529588268375      -0.280687392061562     
  0.597629913205740      -0.316547492374252      -0.374227976975415     
 -0.120687106019312       3.981952018170985E-002  0.503703138053262     
  0.838297160999060       0.396492538551796       0.396797108728690     
 -0.438554391393496      -0.216639961601480       0.266928785246907     
  0.199926042533528      -0.160890989392372      -0.103237532980056     
 -0.304215288335522       0.141079924549229       0.111302110154045     
  0.191571754661216      -0.226556649129629       -1.00855454865936     
  0.889715023549953       0.188585335138657       0.314591172307576     
   1.15514637324877       0.154545509440388       0.670873813328239     
  -1.08868584692283      -0.210305787292034      -0.356677288871352     
 -0.223287371035649      -3.597892050548240E-002  8.651000457212048E-002
 -9.893492221294614E-002 -0.376297524031848       0.507462095069197     
  8.808450383139380E-002  0.225995769287240      -0.419715063852441     
 -0.282072576312679      -0.264276116098787       0.293208195192757     
 -4.353540372454569E-002  0.162684140558881       0.164403439235855     
 -0.517525626067397      -0.359248181140826      -0.313810548086861     
 -0.175246099516229       0.444957927428958      -7.123142391565047E-002
  0.773571132488204       0.504502658096583      -4.754895177105332E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.5141227720453        13.7432501663127        16.3295651303120     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.31862241943150       -9.73493361365709        23.3107120397711     
**************************************************
     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
--------------------------------------------------
  3.896298809893950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80924743704113       8.306476120397123E-002 -5.153031982428259E-002
  4.960369577702548E-002   7.90144465313315       4.566648115262698E-002
 -3.987171802025719E-002 -4.342716818756050E-002   7.67448845930235     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.697771859230528        5.72986827208500        2.18246001084084     
   4.63947638071026        5.57538360320377        2.16814374630458     
  0.568551593126716        1.67442138630834        2.13773162455427     
  0.413948747769847        5.28323320403491        6.02493468344130     
   4.55551382286006        1.70435513220856        2.07011928389261     
   4.21858801860605        5.31955636397756        6.06676132191536     
  0.413306907208251        1.41097822428649        6.01306219070276     
   4.33247785819741        1.21689512631655        5.88559973536374     
   2.44662755666345        7.35056010307470        4.01983215071380     
   6.45913545649462        7.47193359272817        4.04429972030458     
   2.41897727524600        3.40287210966375        4.06207417748195     
   6.30482620500436        3.55798034348998        4.04012123984274     
   2.48243388271060        7.45515173129608       0.199036601514913     
   6.36808945734375        7.50848023598467       0.223359133327184     
   2.43205610037917        3.43670458636906       0.241812878856230     
   6.37585830170901        3.60420313128675       0.176964679561168     
   2.77202864820450        7.11959553418308        2.20832229814277     
   2.24835663059715        5.38207240308005        4.37153012942892     
  0.620827767679979        7.58478177578623        3.77922731975815     
   5.93324554747219        7.62506058222970        2.12504296531988     
   6.67963910678746        5.56429348119181        3.76145760586802     
   4.45561200832385        7.03984048519741        4.40452357319211     
   2.09900025065908        3.81064883471234        2.13648153485415     
   2.67569957817254        1.51322397263404        3.68753352918211     
  0.473755689250617        3.23076413863888        4.39185644222704     
   6.60343184081301        3.20880104768363        2.07030499291776     
   6.09283305780819        1.52754804473092        4.21916054159016     
   4.36011965292343        3.68264966743011        3.79355163692761     
   2.13066843844620        7.60579322111291        5.95164863746161     
   2.20082984616701        5.40851563151893        7.58564696899409     
  0.514736832413641        7.72201460428706       0.618928531939098     
   6.68870744624795        7.23700127152631        5.97457648603577     
   6.60716563797932        5.53084135750543       0.435826789766102     
   4.34729134238213        7.14054816152275        7.61364354078304     
   2.65946249814414        3.10962548319081        6.00351978502128     
   2.61779628279262        1.49635857126970       0.610922971876660     
  0.416035813566700        3.26301766807704        7.57305912539481     
   6.08434862042769        3.83598681819600        5.94286025250542     
   6.05588835143658        1.58968943113270        7.57354647288531     
   4.41836290108127        3.79628996143051       0.514106530386106     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.778509936426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435050166315944      -0.788863654976633      -0.490188357163572     
 -0.449001345131593      -0.332224098148791       0.383572136449027     
   1.00447909356431      -0.373990300705102       0.439216813262346     
  2.509756891953432E-002 -0.154732190913220      -0.330959249372032     
 -0.806331308964318       0.235459375846501       5.506808253404704E-002
 -0.354257396850276      -0.193980701891464      -0.713612141482851     
 -0.529936728267015       0.159071021038575      -0.404532070189981     
 -0.194187850714115       0.236284236654352      -0.118987106708720     
   1.70052011560499       0.470030611237092        1.30034207704654     
  -1.03006819379891      -0.531393173569392       0.137230929338913     
  0.255173250837936       0.826713753712873      -0.102239880841028     
  0.579523637322195      -0.318091191245372       0.104768357088552     
 -0.334302055628505      -0.288757278775633        1.18167602360695     
  0.107827648831048      -2.750113911551815E-002 -0.378422531636414     
  0.204763778448811        1.10112881852135      -0.124330504970933     
 -0.541448813790255      -0.363738007720398      -0.116838002772860     
  8.995763406724704E-002 -0.214849704818465       -1.21867565644243     
 -0.350994736105152      -3.827779035978424E-002 -2.059198213126911E-002
  -1.69465369053461       0.710371919496363      -0.309695066746834     
  0.974027283783019       0.502365902983956      -0.142424381792498     
 -9.952969672371492E-002 -0.496113419196704      -5.563310108018270E-002
 -6.964584681504812E-003  0.713992045117180       4.958480082761875E-002
  0.126576142057914      -0.719510983288332      -0.170973840600462     
 -8.238602437529105E-002 -0.467465243824435       0.377263843311193     
 -0.294729900172971      -0.308923764820293      -0.105566979787892     
 -0.518650400800303       0.675696298954502       0.780927968061570     
  9.390085822808544E-002 -0.127885939871978       0.172675320983549     
  0.398269251004918       0.106381044099057      -0.303396628660229     
  0.468073289759335       0.592076029545487       0.427943412359019     
 -1.695687894032782E-002  0.269567047425778       0.258088754085950     
  2.658574812948142E-002 -8.778519756844090E-002 -0.398816558101183     
  0.135757816003075       0.649886865445054       0.295435625053275     
  2.776497209822648E-002  0.237058297502660       0.317082295495168     
  0.508747238432586       0.441942498773683      -0.154409989545385     
  0.372901872963627      -0.370584828680346       0.250690526576043     
 -3.644058485972318E-002 -0.158178781430463      -0.674028154936945     
  0.693333821824856      -0.611831702596468       0.336481180659115     
  0.110558383804124      -4.824172609380682E-002 -0.368207024011224     
  4.024412756185467E-002 -0.641971557517640      -8.872076325114255E-002
 -0.161038318161001      -0.258041393647136      -7.959833741473053E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.42367571543804       -11.6110000287697        3.86838166720727     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3527053240353       -5.22709185667181        17.4494177277353     
**************************************************
     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
--------------------------------------------------
  3.896298809893950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90623523538149      -6.018108821645548E-002  8.338292604191042E-002
  4.823302894977147E-002   7.69961497790865       6.458276339707328E-002
 -4.091348458155125E-002 -4.456183140058872E-002   7.87500716903907     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.520392314890495        5.70468385137278        2.55984333225365     
   4.67779293520088        5.46189009419544        2.77865156947156     
  0.560568396240538        1.75728079090649        2.66989333644569     
  0.363643627815499        5.40802798828869        6.55863088968450     
   4.46905464024236        1.65676212142960        2.60531101511448     
   4.11231807621085        5.35957266955035        6.64968915501649     
  0.214715567567632        1.53831412484427        6.52843920736061     
   4.25316310258449        1.42891099405670        6.63043992274985     
   2.45137911213639        7.31211786844835        4.61268271146794     
   6.35321604576633        7.32003252669162        4.71092181702680     
   2.40009529893872        3.45921329514250        4.60522133557357     
   6.38657547704033        3.46356550954802        4.65824311729167     
   2.44764487241064        7.44953375740161       0.705937897928217     
   6.41792237426892        7.40410043732989       0.731478637983209     
   2.42850961616018        3.52260792660467       0.656241273592272     
   6.36036974441849        3.52516538012444       0.711931616421646     
   2.87179572629771        7.06961117550728        2.69418972472179     
   2.06603674538327        5.34403671557171        4.86243775720631     
  0.485017558492181        7.46465043490972        4.28343113488295     
   6.04747684195618        7.47552140809806        2.67027164570066     
   6.63794305278555        5.41196194839621        4.36541845362486     
   4.42484202929777        7.04740403804002        5.09304491194879     
   2.07231672862591        3.76771133018363        2.63364438219866     
   2.74382002128443        1.54819118829731        4.23697907805104     
  0.446291290133901        3.20698349431824        4.88992978041744     
   6.56691603840167        3.26216246729661        2.66832173099793     
   6.21159872852802        1.54307656264344        4.89775289097875     
   4.39062575230864        3.66655791929165        4.42748294633488     
   2.19552272837508        7.63947906874008        6.60965656703687     
   2.18211766115059        5.53145204596275       0.323696997370520     
  0.485006238934293        7.66021067788065        1.02974101729759     
   6.58157355258255        7.15392235122731        6.61914683909936     
   6.75244393125611        5.49447742320541       0.935421782254488     
   4.31018549054077        7.20611225373294       0.338947425385066     
   2.57584138505889        3.24330766581005        6.61991478182626     
   2.70117461004045        1.63933945864413       0.937344413343149     
  0.397020585937436        3.33877869819917       0.471205193437255     
   6.19112602020345        3.69395741514005        6.56710791800103     
   6.03096208403827        1.50648182302439       0.440186531541348     
   4.37646124528396        3.83430103503504       0.959480045540444     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.640444986362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.572639204415854      -0.739121819074977       0.201744715275112     
 -0.688384074157161      -0.187284327493638      -0.257749288184883     
  0.143582468730399       0.164283624931772      -0.102713886652162     
 -0.437631816530833      -0.500091559308256       4.308308728618238E-002
 -9.693247484717400E-002  0.164751661518866       5.660820634153360E-002
  0.492245374628943      -0.427696311842569       3.565737214566008E-002
  0.353477737724155       0.228146282384158       0.274328884787803     
 -4.920443023430273E-003 -0.130532135068345      -0.580560262944752     
  0.270624772536859      -6.600362192905208E-002 -2.611186689111760E-002
  0.501665291210735      -9.870347399062139E-002 -0.699957430632219     
  5.120728978220129E-002  0.307208940530445      -0.183003480093977     
 -0.202556178888190       0.182068840684291       3.503032013121129E-002
  0.147192331456743      -0.676033122145629       0.180469046733235     
 -0.687618117066724       -1.12651606621500      -0.117903489607179     
 -0.757815624256700        1.00008712904850       0.539128172302197     
  0.311825339456339       0.136811348715071      -0.341518302731700     
 -0.567269419506912       8.997116605936442E-002  0.179692316595443     
  0.647627639726778       0.764717959988221       0.195535887081934     
 -0.138912181669764       0.815110112439929       7.099900667186193E-002
  0.125071721237847       0.426236081764466       0.223444523913315     
 -0.190364549813338      -0.172832122227038       0.316711141397665     
 -0.175266062978727       0.354722003632135      -0.679521412986620     
  0.289529399183294      -0.188841932643829      -0.164075096387588     
 -0.649272694780017      -5.969607971423943E-002  0.500225487799486     
  6.849150598858567E-002 -0.139786601069069      -0.242839541270731     
 -0.108477078517948      -0.179663367121774       0.212453748472336     
 -0.549563146917498      -0.419614866210876      -0.202741614352080     
 -0.127259155067586       0.256094286689300      -0.215068488076198     
 -0.654406856653641       0.335097528293695      -0.714749995106281     
 -0.281313067226159      -0.454570115647166       0.107085111174491     
  0.265778200515924       0.563564781980260      -6.573091107223121E-002
  0.874312816271311      -0.189091049279515       0.972064515535145     
 -0.512259916920348      -0.616324655506211       3.703363095296086E-002
  0.967213915795403      -0.158047158096620       0.323483959321974     
  0.324820066732158      -0.201810881975600      -0.251191118036517     
 -0.119846937228012      -0.253542681442016       0.270506295000271     
  0.170879735060421      -0.567322931804673      -0.374688787203667     
 -0.286336095663829       0.279822667885990       0.684529653673671     
  0.143372501982807        1.71618387117188      -1.768991920354289E-002
  0.518078554671686      -0.235100042585959      -0.226466308471586     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1534252204612        1.84850249224154       -43.2135327869177     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.29023225267835       -12.2272715546721        4.79438272229676     
**************************************************
     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
--------------------------------------------------
  3.896298809893950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72177805330193      -8.990158317575264E-002 -1.747710914633464E-002
  4.805045428875330E-002   7.69380292482041       9.286258550466217E-002
 -4.072358424665669E-002 -4.435499722859246E-002   7.83845524700064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.491081009166626        5.51198727721672        2.75747870058924     
   4.27849812848744        5.57919700187195        2.55782478460258     
  0.484104671331060        1.71973449999286        2.63881602323070     
  0.265534867829655        5.31097301952272        6.51080253497696     
   4.25888563982526        1.68659272300851        2.55702652521364     
   4.25586528400153        5.35276348153650        6.54956928576960     
  0.386322395559481        1.55559287070961        6.58740003889173     
   4.23956323884252        1.51832860768640        6.49843267832441     
   2.39868411245779        7.37020746565398        4.68158741828396     
   6.14864596328316        7.41574292604545        4.63616697625507     
   2.33397619871967        3.58806246458686        4.59092454871591     
   6.17901414383349        3.56757474381535        4.55217950238772     
   2.35726337658248        7.39968383392438       0.774379740239582     
   6.25019972396060        7.30959981746395       0.730633159045916     
   2.33355407912223        3.59211705225867       0.616278296488129     
   6.23420307603899        3.47395607079788       0.662594637307154     
   2.55729366423912        7.27342453652116        2.68419878864310     
   1.97683375502051        5.52594663602809        4.83493102125731     
  0.345381324642495       9.284791990286466E-003   4.39187866388434     
   5.92061261035707      -7.128782326858728E-002   2.59082480070391     
   6.36023973097040        5.45405222878545        4.30760697898090     
   4.25545486421436        7.19063041894607        4.91396664810494     
   2.08134324897005        3.70700734812533        2.56760041385015     
   2.62987700943411        1.74084118292374        4.28966211269652     
  0.398083963342130        3.34328944241602        4.96554165763978     
   6.44214036517629        3.23336755835906        2.65356268277794     
   6.07674727359407        1.60562448198701        4.79506950048823     
   4.23938325266973        3.82868520837613        4.25993761303204     
   2.16675323687660       3.790834796090808E-002   6.53893168898267     
   2.16651156871539        5.55805589930181       0.459502599813156     
  0.434127429021127       3.341199676986339E-002  0.870639611572068     
   6.32044322072075        7.09301891585204        6.60584743751630     
   6.34997817350507        5.40492563809075        1.02002625978763     
   4.35159904747879        7.04082372534777       0.538069672285422     
   2.59592184860241        3.34054932133161        6.53561658818674     
   2.48368996227655        1.58891129378059       0.794111728920936     
  0.421009891954036        3.38733303419886       0.374598842677185     
   5.87882278261168        3.65443884570186        6.47495953524529     
   5.97150101387551        1.56712394915579       0.365216161478469     
   4.26868722173047        3.69874667971786        1.02216877654034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.355840939679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.448207287191558       0.941047267853751      -0.986430361396892     
  0.749068367802572      -0.639957473443010       0.469796269667974     
  4.295998035727446E-002 -0.659197203276713       0.291660317141278     
  0.277088271450177       0.445741768132084       0.749508880267336     
  0.303267979661886       0.639133943161693      -0.161430042470579     
 -0.641054705514074       0.543964723668099       0.132482292601956     
 -0.566822851248719      -0.374949242322764      -0.317479975501757     
 -9.583905834150130E-002 -0.331956532497600       0.120615871821914     
  -1.60390088842038        1.87828182576914      -0.292004472358544     
   1.02589936352004      -0.312368540474590      -0.253193399524591     
  0.302122741041487      -0.157831409904945       8.634714289961219E-002
 -0.151903108040196       -1.38647202948556      -2.258993193224373E-002
  0.569061413147113       0.500502441244913       -1.41903198616602     
  9.678911547241263E-002  0.677549232083729       2.114068354197521E-002
  0.304548063669363      -0.440128032655389       0.318798139472046     
 -0.674953522647967       0.294621095110598       0.457416160626807     
 -7.783495848136754E-003 -0.550004402826108       0.955403176898842     
  0.396161890187253      -0.998638473433565       6.481896934722495E-003
  0.718843450122206      -0.355893501140435      -0.173592606923281     
 -5.950048730708649E-002 -7.584657174946347E-002 -0.222819021899943     
  0.357485456689282       0.262720356719158       0.415861651420594     
  0.233528858207339      -0.202509447933728      -0.218539684987356     
 -0.514952493630500       0.562848274530097       0.320771737189241     
 -0.376063171215926       -1.12113227216720       0.412944262146089     
  0.102929953077013       0.627242903458947      -0.518269855546784     
  0.395670005579988       0.160745179339809      -0.391246252639103     
  -1.02479412071572       4.247773686678357E-004  0.162389278040603     
 -0.106502162780262       9.100342400833350E-002  8.977872575842183E-002
  0.132555636159443      -0.658331460011070      -0.614881823765017     
 -0.249869510060414      -0.907535979480701      -0.112981297721548     
  -1.00943244534172      -0.347688505333122       0.197078032747492     
  0.721107972384081      -0.512789706820333       0.124296436899786     
  0.594729081137860      -0.451775532567564      -0.211272981084800     
 -0.712969487760033       0.394870582230135      -9.491876573855999E-002
  0.238947460170945       0.238519159129971       0.234503378528225     
  0.470861889689990       0.972477556555424       0.394135558257952     
 -0.395674401200456       0.207867592313235      -3.155259298421103E-003
  0.175369762269174       0.593577701604091       0.632933894958782     
  0.204440853673887       0.383087707491239       5.639138960944386E-002
  0.231815952008722       6.470771470255308E-002 -0.637628658312071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.4260110983324        29.5370463787160       -2.72916064995908     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.673529407038188       -15.3295278041624        7.41325757085520     
**************************************************
     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
--------------------------------------------------
  3.896298809893950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70823212985000      -7.065201339601941E-002 -2.920369932045934E-002
  4.826272387240736E-002   7.70715056799966       6.803971690978934E-002
 -4.067393903235102E-002 -4.430092503961944E-002   7.82889956083602     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.467171636736255        5.51454660605175        2.73950665244661     
   4.21704954998217        5.64242467615923        2.51427008594450     
  0.483901863079087        1.68801449245444        2.60904295038296     
  0.275943880778792        5.31241749631412        6.51872569382962     
   4.27526436056763        1.73857899069807        2.57436994347011     
   4.27269932915403        5.43292526696260        6.52762321536021     
  0.414436179356930        1.57266963634338        6.59847972702122     
   4.23595349457473        1.51853884834115        6.45584090625225     
   2.30536157165035        7.47127413027816        4.65684315157208     
   6.17080624281994        7.39495486175362        4.61071826859550     
   2.33526184413427        3.52230193586675        4.55967023623522     
   6.13720325388975        3.50695219419512        4.51944069905706     
   2.40095383470407        7.48882055701545       0.703607449659474     
   6.22028164767121        7.34352522682301       0.676745815567640     
   2.33784609167690        3.58828265363163       0.611554915021808     
   6.21499656507550        3.53779969452522       0.622912585272307     
   2.49614327140900        7.30756655545721        2.70310088637585     
   1.99625529273961        5.49905761076524        4.66323581602647     
  0.385319013538109       1.282913801039882E-002   4.36498756355120     
   5.94337986319208      -7.356135531451561E-003   2.55542564899947     
   6.30525958929113        5.48834870488260        4.29759269626724     
   4.25288433109746        7.22692313594402        4.90276216872597     
   1.96612000388469        3.77663221196072        2.59788264394573     
   2.57531973335585        1.56146276319553        4.40705223484230     
  0.380359981563252        3.50031880720549        4.87808923421659     
   6.42911613443387        3.27640401346540        2.51721029412741     
   5.98646876294307        1.63690797605011        4.87967114597082     
   4.18477897418835        3.87989843814302        4.24184236336622     
   2.13594357390351      -3.222631039662079E-002   6.53177974752745     
   2.22980395127888        5.49213456152975       0.396780382870307     
  0.379800546472518        7.67347504362641       0.919098970454235     
   6.41694816299148        6.88648707509293        6.55159690447359     
   6.34255486545332        5.37603628961841       0.969618378388231     
   4.28940411253189        7.17267605260754       0.508749150914204     
   2.68882673573409        3.37363849981016        6.46693843324882     
   2.54732822741414        1.72197337471593       0.825240404608800     
  0.388314861971117        3.38745513275798       0.392662757745963     
   5.86212384955509        3.75169704339943        6.48672277364687     
   5.94071220826290        1.60241780037896       0.358400102929070     
   4.22244135026997        3.68937439215112       0.920550806592131     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.213679596454     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.644828454151643       0.854125564486607      -0.506023645039607     
  0.655288458874984      -0.970660327281358       0.826643756302963     
 -0.319088538664749      -0.251356209622673      -4.014922812214129E-002
   1.07077065452047      -3.857524246435937E-002  0.328575497791341     
  0.378982196389435       0.417884046068801      -0.297790489275441     
  -1.06026012189775      -5.617741174083378E-002 -0.321515531267530     
 -0.774270268610666      -8.076222449831827E-003 -0.511067841781814     
 -0.279645136806580       3.777897779152966E-002  0.790534350253599     
  0.427748935954527       -1.68399207676523      -7.648105217414843E-002
  0.448004546342296      -0.204499807996494      -0.211553862197328     
 -0.386582407934372       0.492147290841933       1.278995624992578E-002
 -2.303533168420420E-002  0.839441850064996      -2.346519764004717E-002
  -1.08436157923957      -0.645564374763491      -0.163239457050198     
  8.883916125471464E-002  0.304245922449591       0.164421901231867     
  8.698097751012072E-002  0.546695609552849      -4.058952039175652E-002
  -1.16386847145967      -0.612461459385365       0.117772082478490     
  0.183904458447003      -2.142023829123598E-002 -0.690873041599740     
  0.336106588207560       7.768137203012364E-002  0.681731614345782     
 -0.939016325173838       5.561565957518832E-002  6.075647200764735E-002
 -0.383554157531972      -7.508589956602375E-002  0.192706686944991     
  0.339098599182557      -0.190248164580355      -0.194646341200931     
  0.120308367558333      -7.200815420310402E-002 -0.230618393644909     
  0.487715492084951      -0.727310695505427      -0.240486540743915     
  7.176505599568332E-002   2.27786363209869      -0.434268358891848     
 -0.225681379370509      -0.796406977855055      -4.106294370994923E-002
  0.223582487618534      -0.488253286312968        1.45043677611866     
  4.506662241518112E-002 -0.719435042998063      -0.459051784651833     
  0.699938348491147      -0.592227135057304      -0.323347502954519     
 -0.182924867859532      -6.798858336452550E-002 -0.124440289753345     
 -0.195689405891878       0.933799878496612       0.253736192339143     
   1.15560420014119       0.216817204174393      -7.414593234971305E-002
 -0.460725771807906        1.27323001450669       0.265578596301589     
  1.073470852314909E-003   1.05001651591924      -8.086979648676126E-002
  0.235257824171793       6.287119896176743E-002 -0.131004707602995     
 -0.542668064977105      -0.125069933814877       0.511513810656739     
 -0.525838829689927       -1.39572011327829       0.185933942590765     
  0.477076626952769      -0.170928788552811      -0.431840321221501     
  0.474210346496097      -8.519190711210872E-002 -0.226149613682052     
  0.442361694590131      -8.083866623562298E-002 -0.369188799343390     
  0.733901374950098       0.609605383544325       0.396519556527776     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   48.2301590655967        28.0652351001690      -0.812385361614998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.53334297970738       -12.5912031099725        12.2094563862420     
**************************************************
     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
--------------------------------------------------
  3.896298809893950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85476377198719      -8.599237705329306E-002 -8.073669101778758E-003
  4.947820496555837E-002   7.85867177941221       1.769872567618432E-002
 -4.059369067553214E-002 -4.421352075755621E-002   7.81345339701161     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.359739470206832        5.76078449546285        2.53030914952127     
   4.43126913447079        5.65015594518977        2.63871765364115     
  0.533507771016724        1.71812474757487        2.61136141942304     
  0.401966656840149        5.52455687060250        6.53098354938178     
   4.39766863972017        1.93399472144129        2.56897875588581     
   4.19235749202963        5.55721466386267        6.45250357520230     
  0.214449132177680        1.59662939549851        6.48116212305982     
   4.20247251750691        1.58036227398169        6.51915326030442     
   2.33587645266447        7.58520834193153        4.48905879561788     
   6.32553266622161        7.55304398176430        4.51414706073932     
   2.36056914020237        3.65755160980182        4.58028575069475     
   6.26460589391757        3.70575067097852        4.56150029048172     
   2.43760067081374        7.68715847736109       0.636480568001410     
   6.25606338510435        7.53080435518269       0.577760793714400     
   2.36365099307937        3.66476534134116       0.672238127442277     
   6.24266047321373        3.60627845792550       0.638528223986346     
   2.61661825469389        7.22357596229463        2.60560214125673     
   2.23119875144691        5.52514869340618        4.88191060985848     
  0.341939835478555      -2.364249849403263E-002   4.23406264763886     
   5.91695475023272      -5.641038417909822E-002   2.57275609713755     
   6.44743686493633        5.64370991044920        4.17438856483027     
   4.34984928956909        7.38217492822168        4.86787364340857     
   2.03511318978438        3.95400426466827        2.51799663871918     
   2.44863288565919        1.67939383424958        4.19648975083479     
  0.409991683390889        3.47088959588959        5.00346582138014     
   6.65306247967771        3.58188903217612        2.55712783211996     
   6.06629079939923        1.69092845530602        4.85634448485691     
   4.28473966657332        3.83726420698327        4.21737247514560     
   2.07200641405717       8.294166535260324E-002   6.49735626006891     
   2.28335116238397        5.67134262190047       0.254234011321900     
  0.350580816038593        7.79071300065193       0.875102763416086     
   6.64282615048647        7.28175532686343        6.40096350210289     
   6.51252733888712        5.51635829724141       0.804983139179450     
   4.30349612536886        7.35445095995705       0.362302795698720     
   2.67694232784415        3.35633391063468        6.58857469546771     
   2.53972965626138        1.70702265810033        1.11384253764807     
  0.370574029231185        3.38055212560013       0.296248793400038     
   5.96370107831031        3.84533681282822        6.36737046512919     
   6.04199190344413        1.63100510193337       0.399529159873049     
   4.28820939581943        3.91823552644722        1.07322692028842     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.451086770147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.457058006702526      -0.121353063846990      -0.178307676603607     
 -0.158124367356302       0.795206703777097      -8.992903611623664E-002
 -0.454607842135644       0.696830785450550      -0.355810307439182     
 -0.275294256742701      -0.456121350867707       0.197950936237413     
  0.227598006526257      -0.735436776071034       0.596258144699430     
  4.875782470580482E-002  7.276176091181465E-002  0.278002447551065     
 -0.223121662147978       0.356674400307815      -0.111053203760516     
  0.432450882699376      -0.491483280756685      -0.548136357399242     
  0.964479153936907      -0.213164966534751       0.510234097820992     
 -0.870729599082474       0.423277394292564       3.281925493682865E-002
 -0.619330011389618      -0.529363168873787      -0.348889015483018     
  0.553592071531205      -0.989396062665025      -0.709996068178273     
  -1.00299816807331       -1.36546860602728       0.425139063552966     
  0.232827969965358       0.110797593781837       0.495581935723345     
 -0.320195399997835       0.347100357153945      -0.229750437712568     
   1.03444018742965       0.155347479214449      -0.535152139136532     
 -0.449080676798980       0.251276251968105       0.127157108794980     
 -0.347879045301802        1.01220828489299      -2.076381789271334E-002
  0.398631405761928      -0.354967040345733      -0.209726046266857     
  6.148074676349025E-002  1.593997957639094E-002 -0.610034550201360     
  0.228110749639461      -0.253718007508573       0.460693998894018     
 -0.505528199089535       3.017381805989851E-002  6.870158809449753E-002
 -0.431748471392617       0.115370173189579       0.839581175123215     
  0.445638704071136       0.512807794762234       3.750930360884383E-002
 -9.062094589392618E-002  0.452831259570574      -0.560247999955911     
 -0.333160441910849       -1.18349446530605       0.603666944040657     
 -0.135244604166223      -0.193334558904498      -0.569981447840031     
  0.186533800720924      -0.159878013046346      -7.851665888245200E-002
  0.237024847958996      -3.200876708756745E-002 -0.484331863481713     
 -0.589904185563713       4.412063514235492E-002 -1.112059641752628E-002
  0.836064066879776       0.113074382516222       0.299200170543835     
 -0.293410652410714      -4.664422376763433E-002   1.07053285710042     
 -0.144955660446256       0.743836259548184      -0.197301044728746     
  0.807501845886071       0.144812912188482      -0.319853628910701     
  0.241897417291920       2.085004997521772E-002 -0.398689661360837     
 -1.142487831393211E-002 -0.109366973530215      -0.627482530461642     
  9.925866030274975E-002  0.508325527416489       0.291130131806333     
 -0.436766869114794       0.375606226926480        1.76452821709316     
 -0.398174713417159       0.550005545472435      -0.187162361843672     
  0.595247902781279      -0.614898741345660      -0.712610281980775     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1094991282897       -33.2619371770097       -31.7554481143256     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.94373055668795       -4.62599358868275        10.6623356130364     
**************************************************
     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
--------------------------------------------------
  3.869611537982378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82342538708575      -6.374471679410273E-002  6.450583185239835E-002
  4.928233905658438E-002   7.82909675613745       1.950463063168491E-002
 -4.013338723768226E-002 -4.371217103383909E-002   7.72485442016930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.440647568984511        5.83468691454292        2.46383909889450     
   4.52309873945184        5.62017924045073        2.65314006093484     
  0.574971621790838        1.89863624110157        2.53812606797544     
  0.232545124599904        5.55553780496725        6.33617237794360     
   4.37724475848396        1.86655059627992        2.59079950523213     
   4.10615421933369        5.41983498816877        6.45814283229328     
  8.918390562357445E-002   1.62043883467725        6.36528881155917     
   4.17686308010819        1.55994240085022        6.45937579567409     
   2.35714432476745        7.67734991875721        4.57719743677293     
   6.20433183703452        7.58022006087228        4.55528673033312     
   2.25928100113111        3.73064546321482        4.52081452702943     
   6.24845904341367        3.58708961120562        4.53263448714514     
   2.36547337278935        7.51956471035616       0.682061966427830     
   6.30443853048631        7.60105680229119       0.756176839521493     
   2.28719642618987        3.74276768538703       0.650884363170180     
   6.29883110392280        3.69109624902419       0.660223898816108     
   2.65603087331538        7.19143169884378        2.58356169256469     
   2.14129909433800        5.68591747702676        4.86620680418960     
  0.323442319284038       4.044037905121591E-002   4.23631260624532     
   5.93448400502650        7.73563328694895        2.65464029766662     
   6.38285245962545        5.59965549063637        4.39849113110329     
   4.28491248905623        7.45158006572461        4.79461706195355     
   1.94810763952693        4.00953051535966        2.52647633732280     
   2.54150022705235        1.81947365675173        4.17127044012820     
  0.314350469458015        3.55532476348489        4.80116910599106     
   6.46406049746789        3.16379521854427        2.55040607621391     
   6.01039067098888        1.68258547183622        4.83159997813709     
   4.31545009094373        3.91215128720676        4.26950152960917     
   2.06849686025870       0.207294226942129        6.42813004171733     
   2.07758088882376        5.62582654982219       0.384431231784807     
  0.371651050037183       4.619438735665203E-002  0.946091634454053     
   6.55489538084391        7.41370582894352        6.49143431243015     
   6.45904273514657        5.57812317123159        1.00954800947220     
   4.21737793805466        7.34612883588700       0.348691485981097     
   2.53063236146428        3.47394166312234        6.36504369845126     
   2.51204953301129        1.81924629613219       0.921592427139138     
  0.329401061677345        3.58303260332371       0.343350707058385     
   6.08292086490978        3.79020477551201        6.41655863545170     
   6.04804011997519        1.65117409744656       0.388783647326956     
   4.27590884348717        3.85772518929565       0.953032235324276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.465026428166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.426616117794103       0.430551566307081       0.819103071550811     
 -0.869768734993440       0.602407192866165      -9.925230123647241E-002
 -7.571158577826172E-002 -0.678287842888654       8.758199063555690E-002
  7.803592770371830E-002 -0.344695481236068       0.238122226135183     
 -0.211178298207010      -0.406215382115713      -0.348276848020244     
  0.313412547423287       0.596822542373312      -0.255859780475155     
  0.823797371600924       0.723723222684298       0.384209878753793     
 -0.367234614560135       5.102978209827697E-002  0.427171762386642     
 -0.287982843560793      -0.698311356390422      -0.889953781093247     
  0.438745036566238      -5.029885366139711E-002  0.149605444270005     
  0.531889309862747      -2.694150726445407E-003 -0.885656449024393     
 -0.112802366868187       0.435729875294607      -0.167473027358611     
  0.102354706697142        1.22838004383457      -0.222503125097358     
 -0.662814595370040      -0.343433990988336      -0.545706260809837     
  4.267849397141234E-003 -0.499881145704588      -0.482985582848951     
 -0.857814746647404       -1.28207410605842       6.460130897237784E-002
 -0.560307027241120       0.401748872308958       0.491730520712306     
 -0.145456502035483      -9.912288137083762E-002  4.813879446034471E-002
  0.185077912520854      -0.132908639007504      -0.279519463579893     
  9.908597449933342E-003  7.283187013740644E-002 -0.630290266886615     
  0.521588313139327       4.253225451915232E-002 -0.543290260068907     
 -0.111078947788516      -0.188842152954301       0.468412284231371     
  0.334171244896527      -0.312978771313419       0.649179113844913     
 -0.134374744680905      -0.285429987448567       0.106512140559601     
  0.710820797036004      -0.191860752805481      -0.501113093311196     
 -0.179981582815150        1.16857409768900       0.811810630072418     
 -0.266302141279684      -0.196606216081196      -0.340928841993300     
 -0.620474394953850      -0.310098727055059      -9.978013023100062E-002
 -0.263266820756171      -0.505042550302675      -7.971283695830611E-002
 -0.141752270563018       0.815445563044561      -0.677664697780126     
 -8.115850936267040E-002 -0.165395299683780       9.385173865782361E-003
 -0.174292970495194      -0.688120336087224       0.606900160123162     
 -0.123128615602895       0.647984144870676      -0.251956628165605     
   1.19068047835739      -8.401938635509096E-002 -7.164329234263102E-002
  0.555803026353481      -0.214110190136999        1.43721289704733     
  0.180453122653563      -0.758861478978925       0.358846270837712     
  0.586268009378766      -0.460938659383943      -8.217213207295200E-002
 -0.968479122380089       0.782181953001211       0.788445693488958     
 -0.220529321449598       0.592588001774243      -0.118137320380100     
  0.443715475637683       0.307557465860916      -0.377819604308730     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1456381967352       0.990369500603145       -2.12166271310952     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.8577740266075       -7.00794445264702        3.95059591582647     
**************************************************
     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
--------------------------------------------------
  3.869611537982378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82903680739432       1.319658911044783E-002  0.135909684260159     
  4.936972893678049E-002   7.83356354515499       8.028099176346573E-003
 -3.986434888098486E-002 -4.341914192581946E-002   7.67307005104253     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.568446288072485        5.97355262430880        2.50998556762613     
   4.49722802845348        5.78037990071807        2.61081374659298     
  0.621001853765926        1.95873197296792        2.51310759265558     
  0.115722218836282        5.54616109344229        6.25235873278577     
   4.32281460683620        1.77751599768830        2.60782277366159     
   4.07303786394716        5.48956531585395        6.52496554832915     
  0.112708987331252        1.70478739638464        6.35793028493877     
   4.09096969203481        1.54831221551696        6.46239595474909     
   2.30984477165779        7.55555797661455        4.48387917050007     
   6.20975147091426        7.60635938031288        4.55678774567000     
   2.32057390413452        3.69525821442099        4.47586187440612     
   6.16393851224410        3.71826331691577        4.55717549966853     
   2.31696840009371        7.72125422647159       0.612581588111177     
   6.22588531150885        7.65212605041182       0.700738215926556     
   2.36392456908164        3.76053326633865       0.640681846611274     
   6.21908563085757        3.79057590542166       0.790659823222805     
   2.57838929697213        7.44055655413493        2.52144411375065     
   1.94204362743485        5.66655176138205        4.66895027971065     
  0.283493973687521       2.341048771103148E-002   4.09079758722247     
   5.88589716846518       4.641091886979277E-002   2.66824798674877     
   6.59855327952351        5.67524463755572        4.18777921439576     
   4.25366987122826        7.25140425344824        4.88428009246237     
   2.19751189507579        4.01070049139177        2.49059510111154     
   2.55580916154952        1.75162797587179        4.23551643777486     
  0.280054337245053        3.33131157768360        4.57711855892099     
   6.36008494216661        3.56006572236288        2.58639727127653     
   5.84280956993023        1.77254339105717        4.80993376901777     
   4.30485641113974        3.99169618573848        4.29053672181564     
   1.89404870185422       5.390054357410987E-002   6.38032005770308     
   1.95692606417896        5.71415956373004       0.287470619223787     
  0.334648553781713       0.215627249420589       0.953980020043908     
   6.48075588473747        7.42523784160076        6.44367823291024     
   6.56942189132429        5.70500309526733        1.00787137381692     
   4.23219004875697        7.44424857318801       0.499623065216232     
   2.59301167640964        3.39397843883347        6.29373255868215     
   2.68806359337359        1.84559107355515       0.943243278279295     
  0.360298733393633        3.35207659192694       0.393727207189840     
   6.01565498470556        4.06400321099538        6.44719732828980     
   5.83487269597837        1.80568843393132       0.428273660916399     
   4.23759929688147        4.07720774757899       0.906767740165281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.588246944972     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.381267201101914      -0.652558847276345      -0.652628854839212     
 -0.274839940682566      -0.376893987237259       0.541421593188444     
 -0.663059633135644       8.815992760423527E-002  0.431596971189779     
  0.912548598575962      -0.239765091949848       0.728509118983393     
  0.507121068202061        1.02030494216143      -2.115754789713537E-002
 -0.433929503890725       0.425019335276539      -0.566340227250992     
 -0.181573858683285      -0.182376585577344      -0.492007103510127     
  7.631067557668673E-002 -0.209411597834655      -0.317396608052448     
 -0.505732066091611        1.14045885030316       0.161181566747088     
  0.322399688774989       0.478502398345050      -0.362913512003394     
 -6.010249861196441E-002  0.329939735822806      -0.892074944269890     
  0.518420265928695      -0.185498137811147       -1.06764871643169     
 -0.481683552897160      -0.430982270540400       0.265173508149018     
  0.348424381013381       0.797180921292828       0.437474622882969     
 -0.705575576928407       0.172971078420283      -0.610987703586519     
  8.454486978069456E-002 -0.859597454583078       -1.15953733815661     
  0.416123376891879      -0.204591200805319       0.772962928392690     
  0.407307735923317      -0.421150640573399       6.393664699413115E-002
  0.291567083382362       0.348269086168998       0.284663741374820     
 -8.063512990392503E-002 -0.504171629163553      -0.846737559309420     
 -0.753169285680571       0.264484592755569       0.778953236968410     
 -2.424736422382932E-002  0.150358079574867      -0.281322673977211     
 -0.630103857114875       9.271892157889934E-002   1.02574606778033     
 -5.234567645063333E-003 -0.449559734205994      -0.158919530742241     
  0.686116155066863       0.278085624202162       0.538271059311366     
  0.179239923296305      -0.825087222060836        1.06728459659001     
  8.832716151648815E-002 -0.437720568523406       7.496969911439914E-002
 -0.940737333012843       0.510200463433827      -7.334880964765994E-003
  0.520675802335288       6.025953052661882E-002 -6.243818653955935E-002
  0.138261149031385      -6.609735415412052E-003 -9.805778530775987E-002
 -0.173137592082343      -0.519155027509956      -0.809807833986528     
  7.411396211244022E-003  1.513083592702844E-002  0.833243316928453     
 -0.219404972622793       0.648324811053428      -0.224655647484193     
  0.612902633029631      -0.748287326965319      -0.636384140924157     
 -0.527608155141445       0.462022071144099        1.42586274261609     
 -0.544858568002647      -0.535623672099922      -0.407467935963569     
  0.277703809740706       0.529196332334381       0.118642914121907     
  0.120429834483580      -0.272178712411089       0.478211336357576     
  0.327148740041711      -5.185446524406697E-002 -1.314947261093418E-002
  0.738902683112263       0.296946271448479      -0.344709261894097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.1792990742846        5.75027665816137        18.0681462601924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.368467518036933       -5.64502230175041       -1.02725853043731     
**************************************************
     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
--------------------------------------------------
  3.869611537982378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85348924138647       6.360410383103385E-002  0.151063932528072     
  4.967807854421511E-002   7.87425900319000      -1.983804024955252E-003
 -3.986479940643149E-002 -4.341963262527343E-002   7.67315676793498     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.596629382337220        6.03344036941470        2.50685967490521     
   4.46699771692152        5.88065215483180        2.59334294987706     
  0.612534642701356        1.97301268913392        2.53201671558374     
  0.125497591933144        5.56409883178615        6.27261504232767     
   4.32558983410291        1.80994409520126        2.61546933749309     
   4.03677291735984        5.60005323768644        6.53455765029244     
  0.127901417129470        1.73758298523721        6.36910260224864     
   4.04856964234793        1.52953070726211        6.44205270054611     
   2.31001501243763        7.62517772796999        4.49791183543550     
   6.20968861234711        7.76063673416923        4.53756044990610     
   2.29560299383057        3.66923012215419        4.45269831765119     
   6.21770184991794        3.83233914567920        4.49249887723871     
   2.24319298464018        7.76229731058666       0.586426653755730     
   6.31828940749489        7.74056866790387       0.711012694070226     
   2.36853933264015        3.80298898058398       0.650143868271712     
   6.21921840657353        3.84189457419810       0.760339641405849     
   2.65143080011777        7.52805590150986        2.55668999841022     
   1.96830102334086        5.61582894708341        4.62727014919163     
  0.330631461838454       7.631635460994955E-002   4.18095721154328     
   5.96631370099158        7.83284400168431        2.56754055191895     
   6.55167243889548        5.82278883394715        4.30681363629132     
   4.23335016039330        7.33997314234292        4.67239894910317     
   2.11128114528228        4.06157742241974        2.58073010869188     
   2.58282427739936        1.69217406908335        4.26385952655007     
  0.349695668214140        3.41161649250349        4.69212254811036     
   6.40234402487129        3.39264479498526        2.71077475705949     
   5.88043125174594        1.77195790615428        4.85633764055833     
   4.25083443083819        4.18143560388410        4.27701643393454     
   1.99056792155375       8.750910789596741E-002   6.35200604392951     
   2.00066223856936        5.72722891565765       0.275500670114655     
  0.329234961171496       0.216292589232105       0.806772600201200     
   6.48360308137118        7.53475409584165        6.49351297898877     
   6.59657518696069        5.83254766051126       0.897755651128249     
   4.23053541055904        7.47834559307834       0.294316303353125     
   2.47732152864061        3.52046865800961        6.47249669650583     
   2.56263942848380        1.85654375099846       0.858869665480718     
  0.331022721284139        3.40680735398326       0.454354916439410     
   6.07725454331620        4.07266903503733        6.51639196898470     
   5.80578109518682        1.77077354966466       0.520963226389143     
   4.33168184343935        4.27922616862799       0.872424708007014     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.425279055926     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.702753078171266      -0.525285388799032      -0.139215851703928     
  2.922353346973621E-003 -9.169344700025843E-002  0.723774513061357     
 -0.614853055988137      -0.164628468775169       0.148855813649555     
  0.534821994215653       5.241422641951959E-003  0.465490145678532     
  0.474100673099385       0.302252710442937      -0.423623897026993     
  0.264260469504929      -0.136758103961242       -1.41454806542939     
 -0.409714295811774      -0.221193740799858      -0.134880158063736     
  0.580230134452457       0.231573392918834       0.186904558338776     
 -7.563628108691546E-002  0.124222503388944      -0.347944090095741     
  0.322908700008782      -0.704352694837916       0.271810120458428     
  0.436919327330290        1.39796653973403       0.860586816997263     
 -0.250986719188602      -0.774230627656645        1.16537592949803     
   1.18880327039445      -0.395868750956721      -1.109444632734831E-002
 -0.976559048638963       0.525675982253380      -0.691880004479974     
 -0.902854154418137       0.323932091388045       0.242846585684553     
  0.530056626883691      -0.453010555445189       2.132950461538043E-002
 -0.637824212646309      -0.299162028009000      -0.597442829941608     
 -6.965991344670278E-002  0.865879327792761       0.370146455710161     
 -0.242514287983609       0.160267177919428      -0.360563494460824     
 -8.567687782286824E-002  0.624954475125176       0.729776914909082     
  0.203100627469867      -0.556440214479269      -0.276949635903993     
  0.518359981032407       0.364216520089901       0.621395651847562     
 -9.327443274686067E-002 -0.665748549777338      -0.732102783533292     
  3.796824684328507E-002  0.876042943999033      -4.857030228231798E-002
 -0.365673844981125      -0.104466193103651      -0.207955568024295     
 -0.156899884617715       0.556533263854756       -1.03529614208897     
 -9.341738026403483E-002  0.490601036141939      -0.350328629793785     
  0.140520410081949      -0.639581761472519       0.139418996262882     
 -0.179968957245656      -0.171923734843610       0.393411407820280     
 -0.203531857129958       0.633234287965684       0.477516528370740     
  2.907616007293903E-002 -0.140472691840208       0.563303236828155     
  0.241114754905320       8.299715783451965E-002 -0.447265415686903     
  0.354932546432622      -0.797230328045678       0.687323235656169     
  1.546187108174670E-002  5.237114553202674E-002  0.660533540355245     
  0.396410101171749      -0.415040148290718       -1.23530758537378     
  0.411517473692147      -0.393076417776920       0.598179852090374     
 -5.857778034538871E-003  0.186965172528087       0.104746471964669     
 -0.244180280093397      -3.949877158874313E-002 -0.776543762432726     
  0.176000941899480       0.943728625129850      -0.207229064291542     
 -0.545307984106016       -1.05973121294400       1.200338462537079E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.74233393176556       -3.04532820847379        12.4573395291509     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.325814417689845       0.314482486115593       -6.48424211959668     
**************************************************
     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
--------------------------------------------------
  3.869611537982378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86972263071535       0.109281011219431       0.144261497138229     
  4.984248123958025E-002   7.89963601568346      -2.823803030810833E-003
 -3.990360219790966E-002 -4.346189554816681E-002   7.68062550993153     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.591195262942369        6.05322636440314        2.51037886944620     
   4.44557779859680        5.94379980874343        2.59968919630716     
  0.578254957742313        1.97265103619400        2.54307626174910     
  0.157273031676545        5.57735306123331        6.30177924141906     
   4.34878089279984        1.84950792398733        2.60665193917401     
   4.01540951778878        5.67058839689564        6.50364145314784     
  0.123123827809794        1.74370493268031        6.37994078150646     
   4.03860129904946        1.53208063513046        6.42023548649344     
   2.29685831742073        7.68522525016633        4.48542994649755     
   6.24473561044874        7.83007829520453        4.54055013635153     
   2.30711652648432        3.75330281621273        4.47986451088838     
   6.23851124698626        3.87517382679632        4.50847264623846     
   2.27155165230227        7.76271231736306       0.572590148516591     
   6.30761276254960        7.83921426882327       0.686335879237391     
   2.28429162704830        3.85193428125197       0.638691927157281     
   6.26597660718352        3.82582051361116       0.710809149460822     
   2.56270885934518        7.50660583068612        2.53257550534783     
   1.96900997290198        5.78682895723446        4.74807280172427     
  0.302983171749790       0.149033273909234        4.16582353016374     
   5.93614318627215       7.142699320682049E-002   2.63802988631261     
   6.54859204324076        5.80606084766485        4.32499518338043     
   4.27694226889847        7.48938916058283        4.68842172954139     
   2.00783252373646        3.96747293335903        2.51202991039370     
   2.61515093798642        1.83961315841265        4.22639154794012     
  0.363149205326815        3.45842351197173        4.69690752855578     
   6.39262223825618        3.36678777127752        2.68945877242942     
   5.87451173337082        1.85094422747593        4.79254506387506     
   4.20728563283590        4.14248914624831        4.33662921513864     
   2.02853012175684       8.592976721836275E-002   6.37763927626670     
   2.01510710155826        5.83990621342630       0.385301080044153     
  0.306996250721664       0.180880522947631       0.809305369718934     
   6.51288914883646        7.60065073806035        6.41561357978447     
   6.67990503222091        5.83954307264706       0.919841097943656     
   4.31273248420102        7.46523449809296       0.279404968598922     
   2.46382487717061        3.56641929598789        6.44508588563281     
   2.56261271938736        1.78557907393986       0.920325645947584     
  0.336461603573981        3.50024494387229       0.495240076430445     
   6.05850246239493        4.08118799470601        6.48582501091197     
   5.85310073346701        1.93682951113349       0.513608873874260     
   4.27362861239364        4.25876750271414       0.839403508522293     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.777625449540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08652259405351      -0.570477241250849      -0.254768821314027     
  0.509831448442759      -0.630854193695523       0.253435068355247     
 -0.386293457793817      -0.254540577737385       0.157290918977308     
 -0.147688850771379      -0.223559087987559       0.588527441599756     
  0.303491792928516       0.916393167274575      -0.194006817615106     
  0.482152766495111      -0.869133411095608       -1.03251602777554     
 -0.347996816747952      -9.489136429055836E-002 -0.224906105570537     
  0.663731096225199       0.857013217289691       0.103472534962768     
  1.382220722139998E-002  0.988216797664414      -8.924370240742070E-002
  0.111089254929129      -0.402724284849975      -8.942877937784411E-004
  6.524060690934699E-002  0.641154114015745       0.218495735927601     
 -0.318834638771949       -1.03900359158555       0.728142168632163     
  0.596027492000184       0.220322307957925       0.547640170938192     
 -0.283417726934883      -0.300550481076049      -0.224002482880362     
  0.403792000485189      -0.354008021324040      -1.056262270535247E-002
 -0.499126564598356       0.692291331846227       0.601504968800399     
  0.119098474573656      -0.225075091897991       0.115353441626627     
  0.242979527524318      -0.335468391159270      -0.369628018368768     
  0.263955264572040      -6.404791635961775E-002  2.675770027534182E-003
  1.177045855835632E-003 -0.266385307632078      -0.785536223496514     
  0.211803831237713       0.266335486359469      -0.411309036627332     
 -0.249072976871752      -0.120723535766991       0.292949101259001     
  0.300247927587346       0.653099589394390       0.720588914256491     
 -0.366024947342235      -0.582967911516368       0.346539150825437     
 -0.403558932553328      -2.860743068925271E-002 -7.905052927365878E-003
 -0.255580347477986        1.07054814649212      -0.609402203182716     
  3.591084789330346E-002 -1.033509909204558E-002  0.291762225402265     
  0.312592442876339       0.257407758201708      -0.489718522302367     
 -0.410813721099782       0.168421297513007      -0.299882366191223     
 -0.107028608019608      -0.273278664131415      -0.151451019539939     
 -1.341147544393625E-002  0.178304145686350       0.149452217048238     
  0.190974372241557       0.231914002580224       0.835329987830744     
 -0.262195330021211       0.223853645714886       0.521717031413974     
 -4.146467496171929E-002  0.606727382888207       0.969883302654360     
  0.139024627136835      -0.261547960830397      -0.400674850883461     
  0.200712508910156       0.271449782740120      -0.236525049706127     
 -8.403287881932436E-003 -0.480897476553891      -0.737434378930569     
  9.275988243049936E-002  0.310914761530403      -0.577906638189642     
  6.610191300850730E-002 -0.864109579917482      -0.652697205135402     
 -0.139175884295526      -0.302370906864055       0.310898165646040     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3586490740176       -17.6898618901199       -4.39748582168618     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  5.800728194009690E-002  -1.71258226972351       -7.02535136909269     
**************************************************
     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
--------------------------------------------------
  3.869611537982378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79918431308301       0.205366162463133       1.193439411544381E-002
  4.993747528000418E-002   7.86809888937857      -5.978840023358802E-002
 -3.984990762608351E-002 -4.340341291139151E-002   7.67029040544109     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.275864593331688        5.93037190307389        2.50974169161727     
   4.41873439063738        5.93603372061941        2.43667165320098     
  0.409133531003019        1.92495900370025        2.50729010383471     
  0.258638440586429        5.43923750769860        6.42121025874365     
   4.27725726143677        2.23026976246336        2.47089904040566     
   3.98112399590049        5.76331497741316        6.26365602280012     
  6.563283853971899E-002   1.57823155639074        6.32464076793623     
   4.11180480692555        1.81847928767232        6.31628722288500     
   2.22272099387851        7.71914119247318        4.29627799057614     
   6.14939997260813        7.90991424453472        4.38573762260355     
   2.20019010813786        3.77093399503807        4.42127414341408     
   6.12311320217274        3.93649277863955        4.47776398346736     
   2.32010389758734        7.81630550454190       0.514654805112948     
   6.12598629334753        7.92739349227385       0.512018245181692     
   2.18418049258810        3.90102224359827       0.597985526609453     
   6.23392138343561        3.89079317984142       0.569801482654974     
   2.43542034853099        7.25063967409989        2.39809514905255     
   2.01008895658833        5.74976377063255        4.67680577881983     
  0.289308846130183       0.159883823587337        4.12945550716805     
   5.72723720039897       0.281799106995724        2.50081751150160     
   6.34752436791819        5.92305767134754        4.27018970906318     
   4.15904083927118        7.47476408012072        4.70541869072075     
   1.83012948249408        3.98572751197741        2.45937628678973     
   2.48114641419204        1.85998593816793        4.11891528056367     
  0.240486085541056        3.52457537813522        4.69105753294526     
   6.45950408171120        3.82776607098463        2.45807505134539     
   5.85530256155472        1.98391540700008        4.63156686703193     
   4.17974385280094        4.07882760021855        4.08715344273208     
   2.01154273054112       0.119250122561839        6.32280969048929     
   2.03835716482222        5.79809274532176       0.218777656452045     
  0.266990145725424       0.132541880138178       0.895164123663020     
   6.43754637414736        7.73378540983876        6.30756371949516     
   6.38680016990735        5.97979674941300       0.719355686565300     
   4.19111278293144        7.70037601664258       0.273705068422032     
   2.50254375024493        3.70011299472539        6.24033125789745     
   2.38882763460165        1.95445205784692       0.904108569419098     
  0.311553125847603        3.54280210207190       0.235884328553893     
   5.88891128128058        4.12603633668745        6.32653277636903     
   5.92914276289295        1.97324386161319       0.361369975723542     
   4.22999836704184        4.10459999343321       0.794970369708002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.573747917057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.566066329363831      -0.142389967663554      -7.892346256842308E-003
 -0.218447396168341       0.161468336372175       0.276322758231664     
  0.244994837570192       0.112916612103976       2.543484093766429E-002
 -0.759448187686409       0.719858545035820       -1.11593604446248     
 -0.269492349932763      -0.447039691667847      -0.320280011798534     
  0.305698456559821      -0.113287267417324       0.153833013774973     
  0.697368437726147       0.453414298285954      -0.116199147452411     
 -0.684917480645523      -0.324921164820311       0.173405363147401     
   1.15938887133633      -9.128021931605862E-002  0.811393617146646     
 -0.530123542173870      -0.656647288687700      -0.114796670988468     
 -6.163317431569367E-002  0.730451519007303       -1.42902944014888     
  6.222008431402216E-002  0.251850760951212      -0.684231520127248     
  -1.10095761058922      -0.394999630005863       0.536418516929393     
  0.449053261992422      -0.274158627983684       0.462566635762122     
   1.01340011571442      -0.798142007356735      -0.338234479838076     
  -1.03613361863394        1.11626608934325      -0.548226652170366     
  8.393964382995327E-002  0.835156748091864       0.557779420138460     
 -0.481741990192630       4.052357236831909E-002 -0.228887670383346     
 -0.988382399846019      -0.198519485407928      -0.126185309199950     
  0.444951118182939      -0.672163652956241       0.351990127638591     
  0.315778393233968       0.400946158692967      -0.580436728385073     
  0.545036051053687       0.644408073810635      -0.572592234874535     
  0.199555637852689       0.674373167591730       0.193657690460877     
  4.249704795286503E-002 -0.382403040542869       8.644071043045079E-002
  0.391251863124677      -0.324251909808949       0.356279304362117     
 -0.367429270564737      -0.225010980053402       0.700689369782746     
 -7.895810440638261E-002 -0.326586857354973       4.665730934727591E-002
 -0.135737474522275       0.331696283195428      -0.109204315027987     
 -0.329349125923128       0.727343179607008      -0.201475637576635     
  0.286004923774877       0.580073188846106       0.303772961851990     
  4.816468492983647E-002 -0.251560875555266      -0.359193763396839     
  3.653749560739183E-002 -0.181485888755034      -0.171985342831367     
  6.974783807514090E-002 -0.524496957464730       0.466284720376038     
  0.412625880581325      -0.385584607936169      -0.277129829418991     
  0.311688781159561      -0.757662238762961        1.66311104128265     
  0.319454709237541      -0.721556099893328      -0.211337084544188     
 -0.243839898278014      -0.273655274535229       9.237558822671131E-002
 -0.280518699718765      -0.116253827366129       0.110686174519309     
 -0.129717561210936       0.580646253983716      -0.195403719263787     
 -0.307437585405766       0.216700173318380       0.337508011497609     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.6526908713112        3.64776613854258        13.0174055655571     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.3241980319084       -1.20991497003943        12.0014805100388     
**************************************************
     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
--------------------------------------------------
  3.838393310059476E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76792070997102      -0.108778936051378       0.167346498092916     
  4.892992781799785E-002   7.79080536670412       4.099510376458706E-002
 -4.078757619651866E-002 -4.442469548292614E-002   7.85077238563827     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.211975980719806        5.87609448432876        2.54846811049008     
   4.30852280825593        5.67193446111980        2.76843565125622     
  0.323676779300203        2.00998307524298        2.65107818388095     
  0.264872899929438        5.81040442168187        6.52096464274628     
   4.14246731240153        1.96829588993883        2.61654633282422     
   3.98336671720821        5.52968339165673        6.62764747587278     
  2.307241246057120E-002   1.86838498023370        6.58447771772942     
   3.98551554857736        1.58618275714069        6.49196747426236     
   2.17268266106456        7.58906086240326        4.57888728504240     
   6.09617499925493        7.66006812081290        4.60997928211659     
   2.11249226744029        3.66021195698812        4.59296136090433     
   6.06151089743223        3.75956680360898        4.65266464854611     
   2.15136336723060        7.69314471609500       0.695659508179478     
   6.13985590650782        7.59875869502336       0.788543208190307     
   2.21163457665089        3.73857974529842       0.671483599839975     
   6.04659694268057        3.70044651129124       0.725985802447198     
   2.54399199412641        7.23758899725892        2.66012531774193     
   2.04801035977816        5.74480260757175        4.95280671006451     
  0.227176026339831       5.346954141317539E-002   4.09363472794836     
   5.63331997364025      -3.420288964631374E-003   2.67295881518923     
   6.21348636633747        5.62461362694644        4.44180225834086     
   4.17629761850927        7.42097088195715        5.01641549331368     
   1.93615112461551        4.08987147969810        2.57048906179007     
   2.39994124874351        1.80063423993233        4.21356644790259     
  0.237119010149557        3.53027975258159        4.73660563032493     
   6.16898667220953        3.45281067367686        2.70644644439378     
   5.83472819455204        1.79792382230586        4.82686688315438     
   4.02557937773612        3.89509260203309        4.46358786112192     
   1.76161297018876       0.123866514043933        6.50625415603158     
   1.96077336403507        5.73091752310383       0.368940863540112     
  0.178053700233124       9.168029750740719E-002  0.980811696730931     
   6.48915725920394        7.45030501170587        6.66939022379398     
   6.28359552233726        5.65476167574697       0.871650845489085     
   4.16613907986425        7.39022706919990       0.360033902430332     
   2.23274814631784        3.30120006872941        6.52589407838639     
   2.34117353218011        1.81926569728550       0.996866176900411     
  0.201135789829813        3.60214339151491       0.507384104022764     
   5.75229423990068        3.83505619328985        6.56052862431024     
   5.93517919750261        1.73455966140023       0.504703543867216     
   4.16102113150103        3.99302995151509       0.811395050504533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.581459105480     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05103281131714      -9.129850528597548E-002 -0.273032334073558     
 -0.818969754367173       0.432454230280445      -0.452712518664830     
 -2.978736834754171E-002 -0.192191943859918      -0.318154072765173     
 -0.604193947428270      -0.713022705600099       0.213121992662954     
  0.316197483640255      -0.695353436658292      -5.291782342620484E-002
  0.200009103146965       0.237069907881728      -0.146429531372309     
  7.945851644024403E-002 -3.257635787138388E-002 -0.380430822881467     
  0.258206188789866      -4.097156611775728E-002  0.287505363827539     
  0.807767224609388       0.921171076714411      -0.285473456390240     
 -0.400783889697707      -0.303438292695120        1.01644053630240     
  0.704176739181360        1.21335405096543      -7.628707192897712E-002
 -0.602080749758318       -1.40739596483269       0.604959541543225     
  0.965680651648806      -0.773129485653612       9.534005507046389E-002
  -1.35975758268489       0.157641862576954      -0.449753971725695     
 -0.874860612809502       0.893069474136353      -0.431609513675078     
  0.295483159210889       0.108333999898290      -0.475593556696260     
 -0.472885935043138       0.452414398596378       5.657004497780124E-002
 -0.410838827347105       -1.09949634301793       8.840007802165568E-002
 -0.386881847459369      -0.244207156229574      -1.747362558640840E-002
  0.220316171786306      -8.039764818230909E-002 -0.303444476677250     
  0.482097061150963       0.970842331973726      -0.222185547543330     
 -0.114552983389662       6.065688340816782E-002  8.022522866506659E-002
  0.161394975195075      -0.317844010090543       0.484414585394189     
 -0.348591633793210      -0.780629000167436       0.166892723417706     
 -0.494583424763055       0.351258439256748      -0.184871650294708     
  9.929713730845280E-002  0.479397626498320       0.140635389352995     
  4.523505936516974E-002 -0.586774357358838      -7.959978881365135E-002
  0.362587850997995       0.215294529200944      -0.451580113964623     
  0.144740883588255       0.237224582550221      -4.714556968293145E-002
 -4.808715210095992E-002 -9.788104049625250E-002 -0.313261234402208     
   1.02646586225629       0.132951471149276       0.164913337998275     
 -0.130762566219887       0.166517309623174      -0.306945144831416     
  0.161032577112350      -0.100855015382246       0.636128797224035     
 -0.434994475965787       0.518869205627624      -3.317900716606573E-002
  0.423441831229612       0.239112044638080       0.607813745304211     
  0.107643489653431      -0.320495564812697       0.138475075027164     
  0.475580255491688      -0.168774918676897      -0.232566367298409     
  0.494556864140270       0.199228013110629       0.324335757783172     
 -0.657363093190686       0.414571487867841      -0.102672206131221     
 -0.684638256517723      -0.366937199173601       0.540111473347207     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.46958184341109       -4.53522074916634       -32.4818653945812     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2919490936987       -7.48686529236632       -7.69654568408173     
**************************************************
     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
--------------------------------------------------
  3.838393310059476E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75564747833155      -5.737969006984146E-002  0.181482282988268     
  4.931212197798058E-002   7.81899550646461       1.383732744649188E-003
 -4.085283481061874E-002 -4.449577335345453E-002   7.86333333123544     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.245317509923469        5.90412815100329        2.56316835025793     
   4.29045689766719        5.73880616218568        2.72135561696521     
  0.304847994883413        2.03282618467538        2.64502890919400     
  0.245629036444279        5.85553907092199        6.49410904262472     
   4.11531040956717        2.01921506697519        2.60248145616203     
   3.99741752509606        5.58512153293586        6.60096577558777     
  5.375821075315540E-002   1.88202973846130        6.56976242030385     
   3.96599270036205        1.62815223942161        6.50048596608474     
   2.15454623119437        7.63811231744872        4.54095398292854     
   6.07849238844951        7.66113460210235        4.66029068659545     
   2.11141555266625        3.72485477553912        4.57442865971760     
   5.99599144532034        3.76613907317838        4.69155497697734     
   2.21612810020300        7.72924721912505       0.659448585325995     
   6.07182805317714        7.67781337068515       0.719242666051415     
   2.19189741410262        3.81982007755455       0.630231913390513     
   6.01952108301202        3.74005456680298       0.702311223773413     
   2.49181618877023        7.37049382694754        2.68278804581087     
   2.04470122964950        5.67468671946966        4.86001660617600     
  0.194467521364599       7.501939858850816E-002   4.08464973844789     
   5.67840659538392       6.963048556896145E-002   2.70570857806439     
   6.24070125014801        5.73245670767346        4.39553484715751     
   4.17946654480432        7.49919481255034        5.05436514081034     
   1.95459133364454        4.02721111200946        2.60616240439831     
   2.39654320773076        1.77243402617364        4.17688902115991     
  0.172294666441423        3.51297082097220        4.73565253743883     
   6.18651087970005        3.58889427318245        2.69258465306619     
   5.87801148479481        1.74264622751760        4.81043213270992     
   4.04829542736528        3.92019370576975        4.45567596755363     
   1.67589157494993       0.152925870137923        6.47082660944026     
   1.95620799240305        5.84582327701267       0.410055901073616     
  0.252082830482446       0.155077546039032        1.03505566315814     
   6.46114323499482        7.45954907716784        6.61918258695415     
   6.25929777282035        5.71135939567949       0.928249596944924     
   4.18266306751614        7.45103653392625       0.268429820635865     
   2.29352167670989        3.37665033382361        6.56391929336077     
   2.30041796846983        1.83627707729270       0.974044935318963     
  0.268419164518868        3.60766359517925       0.439316674012143     
   5.75695085327781        3.93810596019640        6.60166277356227     
   5.89660183617364        1.84402334565782       0.494769424947989     
   4.06946630142595        4.03181512809051       0.831727291524504     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.715655698026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.636523654326282       0.202338201908899      -0.631222641120651     
 -0.424695453922264       0.390378448407026      -0.122475895044185     
 -0.115370480924118      -0.579746047658608      -0.391392440041704     
 -9.425465894734901E-002  -1.10261209679939       0.410363498106748     
  0.395144130201191      -0.677505241964554      -2.143585652415954E-002
 -0.104351380132572       7.539690832667462E-002 -0.234468025942708     
 -2.731030164704703E-002  5.499318879678634E-003 -0.229136017629517     
  0.350611926427317      -4.722560171171852E-002  0.113129461996372     
  0.598365663373802       0.661072127254097      -0.128629354669930     
  1.325694341422865E-002  0.378547375017395      -0.378070952469349     
  0.310125069765676       0.154360535255982       4.030504690453483E-002
  0.350992778590092      -0.504244176244493      -0.100314546765344     
 -0.310076766487918       0.195228374580292       0.310130710420014     
  0.511390534992827       0.117880432090003       0.529775098678568     
 -0.785926605421639      -0.283869854568636       0.209965519922887     
  0.556112239685949       0.868571100839570       8.206817704709125E-002
  0.510290287517970      -0.361690441317754      -0.578736963592700     
 -0.543054400698323       0.262827894718937       0.356155356951417     
  0.105398065558067      -0.511216725273701       0.343018765378919     
 -0.479194739672687      -0.230203009811492      -0.911577517886492     
 -0.165130214961765      -0.274210821651646       0.301644331951873     
 -0.820792899349075      -0.370228522210429       2.380377315224072E-002
 -2.185894717498716E-002  0.347122785100407      -6.935597927546006E-002
 -0.421766885358266       0.238543250605214       0.848462398281463     
  0.397511951647827       0.395503710237943       6.324314355599316E-002
 -0.227969701464883      -1.343831473371996E-002  0.291676892220280     
 -0.510880660112957       0.784416125273999       0.524862999010015     
  0.197087477818455       8.793321714456223E-002 -0.389464653890524     
  0.821610151877726      -0.245641989481862       0.111396816133072     
  5.586470484094375E-003 -0.709116740660846      -0.544566273257164     
 -0.364175356179071      -0.414608352039146      -0.496360007039529     
 -0.291706296012193       0.472666447245554       0.541717225368980     
  3.403505348355999E-002  0.155924319613401       0.244593248465908     
 -0.643656609980645       0.548798917130050       0.292623327903257     
  0.103599824800305       0.334533625470007      -0.234425988989850     
  0.684353391093323      -1.394648622725072E-002 -6.292656829862117E-002
 -0.560746123135659       0.145444825828286      -9.851841601329824E-002
  0.333465978292413       1.339951929531675E-002 -4.200662875953876E-002
 -0.578979785519778      -0.489522189641094      -0.287365808145959     
  0.579987168769335      -5.726162808236981E-003  0.311202379933177     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2905697208162       -13.8067993789980       -39.1531471246260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.92392356196982       0.273303249871189       -9.07053227050918     
**************************************************
     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
--------------------------------------------------
  3.838393310059476E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92632194262459       8.353842298631757E-002 -2.806792745123323E-002
  4.915123957735395E-002   7.83040494357371       4.651239332563480E-002
 -3.991868000026935E-002 -4.347831787142793E-002   7.68352767779108     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.651385575530600        6.12075963444620        2.84557709519990     
   4.68809275747334        6.15741515594570        2.79243961443942     
  0.821084676954744        2.11376174529052        2.79850260748989     
  0.562217555221677        5.77187787435879        6.66468076963138     
   4.63142463891638        2.27770134054146        2.79506221167129     
   4.48270678983436        5.92554703117778        6.63238730300927     
  0.313423641066877        1.86116798946257        6.61700845325127     
   4.39963132359036        1.83296007037674        6.64134747211515     
   2.59885950878493       9.729897961757951E-002   4.69432706507691     
   6.53188019007029       0.107262930252052        4.66573857447581     
   2.67223829736773        4.00074849728245        4.70847385974302     
   6.57821956750196        4.04855624786567        4.71632302783513     
   2.49480154814130       0.161506261125161       0.861555888612523     
   6.51273814490437       0.110679006452489       0.900700267540762     
   2.63738485971704        4.13997802025002       0.868210244502078     
   6.58997055452546        4.03692073785775       0.864385094200666     
   2.77744589333681        7.58907714013627        2.76960334854665     
   2.36243704865576        5.95958604272568        4.98335292680172     
  0.572652314586625       0.284135823756974        4.40242934470007     
   6.17987995632042       0.271632870934436        2.76307547219788     
   6.80753945131895        5.98025012538701        4.46900681906258     
   4.59523831704102        7.73285447908194        5.04890357620946     
   2.34896971897567        4.24641043683432        2.75369539937850     
   2.81935184732118        2.06681433852728        4.35038822901227     
  0.635008830691059        3.74849556562294        4.96475362646037     
   6.76280631194791        3.51229707750245        2.72026601536894     
   6.35959854962952        2.08626125609554        5.06350958748400     
   4.61077600135265        4.30397163140994        4.49725972694521     
   2.25348674884416       0.318053298449258        6.65212722380072     
   2.28536856318230        6.02756136797410       0.631943001076948     
  0.466459826015048       0.308438449644526        1.09421370867321     
   6.77451444367546        7.59106503193529        6.62825605936342     
   6.74434522329605        6.00320813415819        1.14681488505189     
   4.56599909108732        7.69900190453044       0.605087994753964     
   2.88872000125542        3.82978969580538        6.64512594517946     
   2.83009598323992        2.14284293742959        1.18433506756435     
  0.682312478484515        3.77228735805539       0.563720591305721     
   6.36718202906817        4.25240179391676        6.64303642360785     
   6.30034622873992        1.99061919270765       0.579744554090858     
   4.56997452930760        4.36725684189429        1.17016631626826     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.821479263199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.562523476327145      -0.202083401713356      -0.318751021945381     
  4.910718925914873E-002 -0.543630705662630      -5.854369097778076E-003
  2.057475269203381E-002  0.332833197079213      -0.204672073988257     
 -0.208509766430327      -0.379722609350178      -1.244012169317688E-002
  0.422703425439570       9.131328692335018E-002 -0.532854884858515     
  0.144320695889591      -0.686028630892994       0.134507124398053     
  1.291862991374399E-002  0.498653837333457       0.245728380695485     
  0.377341720488127       0.448539591153613       0.422578201006024     
 -0.955701942315430      -0.385867972458333      -0.122986628855670     
 -0.210468052184280      -0.127180385623405       0.448081537597694     
 -0.856094458301787       0.583640327103849       7.962843861946153E-002
  0.288913356666668      -0.711421763362276       0.252636050375069     
  0.350329575723472      -0.545217932924624      -0.263241280128237     
 -0.375095329489353       5.277935926120549E-002  -1.06451896433975     
 -0.371773675128393       -1.24245807693469       1.539188955063338E-003
 -0.228969944461758      -0.187086728701365      -0.231179184225472     
  1.166352518952075E-002  0.474846339088216       0.894971171924728     
  0.207994837135295       0.188178977235942      -7.555094131285356E-002
  0.144579434669988       4.406630859485966E-002 -4.878692988234668E-002
 -0.120551151756459       0.475272933951344       0.411515740859043     
  4.248735314292696E-002  7.149880462657905E-002 -0.359039272542542     
 -0.218363199640395       0.133248720117227      -0.275244372139773     
 -0.251501581704659       0.386016236199246       0.559513336853633     
  0.208285668248645      -0.460767024658728       0.671152689215644     
  2.684191565946878E-002 -6.733817117945810E-002 -0.110063274774412     
 -3.372849180960837E-002   1.08947861978020       0.878030496439349     
 -0.564601832011499      -0.592562196567453      -0.370484909271255     
 -9.705075833542666E-002 -6.385968037549231E-002 -0.469556360627377     
  0.196609485329204       0.435402433512713      -0.758549853869016     
  0.189167301444476       0.461402405522746      -3.510722798543017E-002
   1.34296347280658       0.249116330247788       0.392701027311687     
  0.210586798400221       0.372680182714471       0.231662626671701     
  0.311359416809852      -0.642157027146063       0.444174704597594     
 -0.322748616377535       0.228682025805693       0.253088330700312     
  0.346365919552941      -0.177224104584458      -0.164676994654498     
  0.171625297270778      -0.877681331841149      -0.204130322419982     
 -0.802292899825558      -0.113075146381893       0.206733878741569     
 -0.225253376396228       0.461163799271487      -0.264001818126940     
 -0.387082484687137        1.07992181994849      -0.484702736040034     
  0.600431505227459      -0.153794793446756      -0.157721392797526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.7764846693616       -15.9135122472565       -12.9282266063576     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.49342306722466       -7.45047694381642        16.3009852423457     
**************************************************
     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
--------------------------------------------------
  3.838393310059476E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80033106792184      -1.013682864426886E-003 -6.107595959023628E-002
  4.954725648896950E-002   7.87522806804119       2.455561813613988E-002
 -4.015003049939356E-002 -4.373029841167091E-002   7.72805790684830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.659432189169937        5.91176790605664        2.94169699076476     
   4.62770433100502        5.94006673003517        2.81030333162925     
  0.867496894986885        1.86559433311164        2.96941782441491     
  0.590367868365171        5.62615212908776        6.79279279021938     
   4.69614010748758        2.08820623170030        2.97155908479289     
   4.44889082976842        5.68465125750328        6.66067161740590     
  0.454851087647693        1.73431383998487        6.78891632719081     
   4.37614144148860        1.65319769812605        6.75486745448758     
   2.57334763323963        7.74114707974362        4.88505073277181     
   6.53686415296843        7.75893326099694        4.78655470750071     
   2.52657822622557        3.78097867495847        4.90098516930884     
   6.51329151548273        3.87289500976048        4.74937946805904     
   2.54785232849585        7.78604287056178        1.02033480736624     
   6.49363629056711        7.75703933344041       0.919678122487156     
   2.64163300128695        3.86226757115511       0.989633522874086     
   6.57077885927288        3.87408878104094       0.974930002689771     
   2.72872263473107        7.45758535163780        2.99330977974553     
   2.30688634166504        5.73196787718323        5.12848746555260     
  0.581617894081740       0.125483966329367        4.58257323380595     
   6.14125195688843      -1.793112671373843E-003   2.83485144391593     
   6.83306315078382        5.80250184666273        4.47547979635459     
   4.60801690606532        7.42398608862200        5.02591356088957     
   2.36639422546292        4.03536905786488        2.96064066345091     
   2.83822424664753        1.73556335329073        4.53255509397480     
  0.590266090531464        3.46481597482668        5.11333997783315     
   6.77538722185615        3.51857620434486        2.84244947411708     
   6.11878991581242        1.83266955074404        4.90993669082658     
   4.58540016834289        4.04431637344440        4.50174081450332     
   2.27579639904842       0.156089419717453        6.73503641361286     
   2.28296707513876        5.79380119500735       0.772531614362057     
  0.643543853671889       0.152305062453125        1.21062789061286     
   6.77861554016466        7.48926710387306        6.72099963764947     
   6.76688819584721        5.80345738380048        1.26373974532952     
   4.52811905283549        7.45370591011882       0.654149413273592     
   2.79475010190049        3.50793307107199        6.76580315567045     
   2.86939446245974        1.85165330256260        1.40203926561629     
  0.733470848625747        3.62909068937578       0.709346188343328     
   6.34889728569819        4.33286474263112        6.75637506335995     
   6.31097326105459        1.81963382400785       0.531314712755878     
   4.50232789783515        4.19169930483516        1.13985313184337     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.654050341967     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16268372240603      -4.186803091238798E-002 -0.496026951114219     
 -9.764511034220642E-002 -4.220308043255246E-002  0.442047969984823     
  6.122156611948894E-002  0.464684471429734      -0.337217079599029     
 -0.250892768785324       0.133333483937311       0.262154531720463     
 -0.338024286941962      -0.383032156615460      -0.656236165075545     
 -0.299029959489181       3.054142778180966E-003  0.221116143403187     
 -0.308870325651500       0.145377606811019      -1.333242840912591E-002
  0.342830571827306      -0.318667282876119       9.805818853468168E-002
  0.515965496663814      -0.777099637786847      -0.555669996362954     
 -0.689663534292017      -0.442369042661683      -8.918273712335983E-003
  0.605923001776266       0.152509557863387       -1.21427375611202     
 -0.190594296121168      -0.405896681876802       0.302087702305812     
  0.890307137031676      -0.407560517577236      -0.283281079740421     
  0.505196348253791      -0.252869899431025      -2.003396754632606E-002
 -0.616525916607471      -0.405205186048286       0.390694615106694     
 -0.312881217993292      -0.139840264583123       -1.06208921392470     
  0.167629482603416      -0.306419374110774      -0.544823643762751     
  5.541016310142571E-002  1.017460396358034E-002  0.126327374888429     
  9.685498774389473E-002  0.207141019722152      -2.031221444628836E-003
  0.128184203408716       0.860090143339677      -0.472923448846372     
 -0.631955777723302      -0.320831032736852       0.527988561773237     
 -0.609085451402255       9.875313056513045E-002  0.440165134153155     
 -0.303149352773320      -6.548304684526471E-002 -0.239465898115329     
  7.265504668735702E-002   1.33150999937163       0.611909662412520     
  0.264504627919235       5.106570187738334E-003  4.100716424269928E-002
  8.477406273300997E-002  6.591474891529450E-002  0.218843781522011     
  0.300741845586596       0.192473309587670        1.10594836555204     
 -0.375091152306566       0.380015424550161       0.455341005002512     
  0.249517828798989       4.862395759874529E-002  0.497430021515369     
  0.488482084609755       0.597632009191581      -0.109348096404126     
 -0.733888046072940       0.234625691696634       0.146314879645400     
 -4.840057806964235E-002  0.167336017608440       0.264633133161134     
 -0.251794705200055      -9.628295686658356E-002 -0.141416522840434     
 -8.641601869577276E-002  0.393997378383063       0.147082557872046     
  0.310320472637296      -9.171812091238173E-003  0.296408793183138     
 -4.474140833472889E-003 -0.211786847577392      -0.669228471315726     
 -0.963914200284484      -0.489191020030305       0.186519734937187     
 -0.124841615582693       -1.04215590789097      -0.378606218742820     
 -0.389566493779729        1.03461054887730       0.217377618385670     
   1.32760102948916      -0.362533469880761       0.200121162926471     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.42483380340663       -9.83662562089696       -3.94780388743458     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.93390179735694       -5.39384576604584        18.6527202748749     
**************************************************
     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
--------------------------------------------------
  3.838393310059476E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84449390587375       7.548599945654271E-003  9.434238948116666E-002
  4.923136335270099E-002   7.78027282227368      -3.030231088070495E-002
 -4.046701163112311E-002 -4.407554545892560E-002   7.78907027747023     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.823530617468612        5.76238720217732        3.00411756930348     
   4.82972530047967        5.69340702572878        3.10820763347631     
  0.783871126226156        1.88529335171828        3.08609044082563     
  0.514648678720295        5.41905855102551        6.91998940735252     
   4.69434892161305        1.82228495203215        2.99528446900842     
   4.39414478426018        5.54017164373912        6.91631243070271     
  0.634102602059538        1.62042476757525        6.86538758365088     
   4.49308999179117        1.59496860923883        6.86525909872756     
   2.64410690042174        7.62805221411927        4.91498472345524     
   6.61030973919811        7.59792784298238        5.02858461161844     
   2.53426341291159        3.74949683465419        4.92293083716072     
   6.53040665729615        3.71798049748068        5.00887138570284     
   2.66777180813056        7.62468579448716        1.03456013013194     
   6.58570301154716        7.62765147426785        1.14958910539841     
   2.60814313767009        3.72787015606805        1.03327038267040     
   6.58832322918183        3.66242512611030        1.14354850922880     
   2.96775183301583        7.34401842401969        2.99636635992056     
   2.41276029624949        5.65422592538441        5.27422273559458     
  0.663611763201499       0.147134006421770        4.77732903503204     
   6.17376663805758      -4.397852494939802E-003   3.06849202793295     
   6.81759467154513        5.62623584876826        4.73885729629285     
   4.61750663916982        7.28592395266947        5.17236780320481     
   2.12902114915096        3.81120076568521        2.94261686802589     
   2.69585696427852        1.73321743983178        4.65311765808496     
  0.622992537526561        3.42737437440801        5.24102101269172     
   6.65817037246649        3.39493738600355        3.07541900442936     
   6.31344091779303        1.77740481185704        5.30161212367531     
   4.51180635734408        3.89285175506625        4.74418450387667     
   2.51362224465491       4.301165405289600E-002   6.91193646339495     
   2.32273825736571        5.62547510115546       0.972610040818588     
  0.691976572934503        7.77155216098934        1.40843974508780     
   6.88901810891159        7.31066032633131        6.99028332201186     
   6.84896284741175        5.54806521630407        1.56396930526308     
   4.65157883689932        7.27745616712316       0.811443552604789     
   2.77972091148185        3.43716796614177        6.89210753682303     
   2.91348355662439        1.81910737515164        1.32363326939005     
  0.619937318485419        3.40474801766857       0.762599673677575     
   6.42441773044856        4.00889161550852        6.92366202808486     
   6.25840702013950        1.70253303746668       0.864715347386211     
   4.54180044209828        3.98518974371978        1.32118552380097     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.655210970370     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.246756238822256       0.740763180309435      -0.351523042962871     
 -0.184420024581450       7.547266751467591E-002 -0.575506945957589     
 -0.204219376402988      -0.554269229502446      -0.623381456607750     
  0.421076537673492       7.714658662067185E-002  0.368343463150324     
 -0.769274928905104       0.380179116668740      -5.124344206147027E-002
  3.917014825014428E-002 -0.192053041605742       0.162465034339188     
 -0.536217806884037       3.600165229362947E-002  0.105809460410837     
 -7.772201136086611E-002  0.155440221255935       0.556348557394494     
  0.522384071916529       -1.08979872339149      -0.141432306464171     
 -0.350214020551811      -0.348389906552127      -0.115489209232649     
  0.518522244981450      -0.912334608391835       0.429103412177284     
 -0.199227320080061      -0.421489427410871      -4.298404356073470E-003
  0.443900011702912      -0.440479878932664        1.00702306515607     
  0.444589351811292       -1.36242461975888      -0.269035128927590     
 -0.153323257594294      -0.165168494588090       0.214340174401659     
 -0.921683298572242       0.161429039275550      -0.373005406352217     
 -0.375088384882035       5.480300221952268E-002  0.245898077533125     
 -0.433431779455558      -0.107634791962355      -0.338198952556711     
 -0.569744012785378      -0.559718097816781      -0.237066708729867     
  0.490084041811250       0.217247515173224       0.421574705771028     
  0.154217110425180       0.571720839359695       0.181938160449668     
  0.306482992373673       0.345365342675842       0.522957269827632     
  0.737526971466099       0.470380566960083       0.824330163259140     
  0.962210736152961       0.854091062534058       0.293229640920347     
  0.174853320255991       0.313764462335254      -0.206903485498454     
  0.305179148430769      -0.345465978202235       0.347340640242868     
 -0.246004074708891      -0.527661560627577      -9.365101445388729E-002
  0.108911319314822      -7.052902365489061E-002 -6.118839562418180E-002
 -0.563979159271139       0.340877636402334       3.383583870447836E-002
 -9.836714109110146E-003  0.527969434750595      -0.971488282154652     
  0.401938040227367       0.628942523269939      -0.385757802837457     
 -0.121670396818980       0.159810735872290      -0.102726895583869     
  4.358497158323103E-002  0.816344273907165      -0.528245107759757     
 -0.305228254581507       0.308444256534257      -5.634440914239330E-002
  0.431765628110263      -2.389851565010861E-002  3.775488098399094E-002
 -7.587384266787114E-002 -0.994219648223433      -0.238822880736070     
  0.367505872828099      -3.087444177774237E-003  4.103293681106646E-002
  -1.01736922248746       3.004689042745766E-002  0.318486273170865     
 -0.179673744653177       0.872927910664097      -0.318352749179751     
  0.672757865557143      -1.447905990387175E-002 -8.413323780477057E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8235340079233        3.58486596290296       -20.6684040234949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.211695072600716       0.386858030438070        3.41313713329451     
**************************************************
     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
--------------------------------------------------
  3.803691579359530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77753379480778      -2.586850506055992E-002  2.716647248875666E-003
  4.818354145410873E-002   7.75166160357171       0.137800275173025     
 -4.057981637957851E-002 -4.419840925882900E-002   7.81078287936677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.770334427133867        5.62403077842919        3.15752603851128     
   4.71484580277506        5.64544582884151        3.06179763888666     
  0.807560344766821        1.66965475430633        3.02907497387161     
  0.669641688086744        5.39545934160371        7.02615484070059     
   4.61474612520540        1.91963189478698        3.15972606976860     
   4.47233799267389        5.37408290052740        7.00217263230341     
  0.497346199382690        1.60904988165296        7.01704676330520     
   4.50816211532979        1.46167629412630        7.05974438417998     
   2.66511640557017        7.42574293191230        5.12148688766955     
   6.51882696811268        7.47247726562913        5.09091748286426     
   2.49235337755885        3.50632914931210        5.13605350277719     
   6.61858923880046        3.57699657708518        5.07305232148758     
   2.70298561423640        7.43449568520591        1.23134720475992     
   6.60085694229716        7.47201053572887        1.21512659391367     
   2.60604766596069        3.56164575078909        1.17407595424780     
   6.62797564748174        3.64913710087287        1.18640194622238     
   2.82025603041598        7.12126468514723        3.17177932139209     
   2.41723356548917        5.49500640430840        5.43769692528432     
  0.635707445810800        7.67262855500707        4.93881405976164     
   6.12267739374665      -8.345820494577931E-003   2.99173355865110     
   6.89479531508696        5.56132629293419        4.80620726960368     
   4.67039461221867        7.14291959665794        5.26907006163672     
   2.21407167870235        3.77510858374210        3.16946094424473     
   2.80679154828788        1.56911207723183        4.71481103598626     
  0.651158435690070        3.29234158082582        5.33545802902354     
   6.81731319018924        3.30914466370313        3.07442455619069     
   6.10764588776212        1.67495453872281        5.25382212090410     
   4.55195252822032        3.93863771271567        4.72620147540111     
   2.37680761269046       5.762534594291312E-002   6.94476080140586     
   2.49075658358258        5.52834697593690       0.954798595713247     
  0.726607160848684        7.64996524506123        1.59553629093870     
   6.87263800337928        7.28121400475515        7.05267161840612     
   6.69918963128402        5.53731941818764        1.45776909970659     
   4.61341960174379        7.30360202529437       0.804841485884588     
   2.92185785460812        3.35833582266746        6.95817123176838     
   2.76825487999790        1.63740354734442        1.31806850120083     
  0.730475495792586        3.41158180979380       0.889821287720355     
   6.36789847060848        3.86829728005613        7.02345011349401     
   6.47417083580326        1.62207576150259       0.855999191697290     
   4.57433502146879        3.76446620931378        1.49036820748324     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.455943687513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.654954810677058E-002  0.404070993471185      -0.153464564187341     
  0.133836986345872       5.540735874980569E-002  0.741132584077646     
 -5.342629275897813E-002 -7.218969125832594E-002  0.406145447678892     
 -0.449417450465776       0.814548202455362       0.110271490545828     
  0.157802958164246      -0.315890805027689      -0.146480969215140     
 -0.108890259007391       0.147432724292178      -0.396143289667294     
  0.307071027390533       -1.03236730742948      -0.257945827134596     
 -0.248051425257189       2.260382150787993E-002 -0.270035647265674     
 -0.311126829950352       0.131003471601405       0.230968300869163     
  0.377308517702031       0.171636499759081       8.776090647961318E-002
   1.99887534887299       0.679834776178292       -1.67626674752021     
  -2.49331320437123       0.625161450434538      -0.713537179763227     
 -0.705605255687546       0.517015977027897      -0.407169453107260     
 -0.569080860404594       6.517253622183132E-002 -6.537614468280975E-002
  0.744408262694999       0.465319193776091      -2.362715861200477E-002
 -0.972376359864931      -0.878186329925280      -0.357849268566782     
  0.289163450348829       5.147924456477380E-002  0.280641785601317     
 -0.370226431824929      -0.140345039947144      -1.432697529765195E-002
  0.956778484797808       0.518177486902018      -0.537978032628385     
  0.340369277604428      -0.165982391905420      -0.121349510383350     
 -0.269647733467708      -0.959717360558512       0.259014578256547     
  -1.13577793601865      -7.877241207860311E-002  0.644573094067951     
  0.488753338472659      -0.399630161853963      -0.520525450294133     
  0.146638801129085       0.753268638178121       0.202209556643617     
  0.474918663611917       7.356409585746668E-002  0.319947748072976     
 -4.376300695484610E-002  3.482368899708416E-002  0.958534760897439     
  0.505739123167838      -0.138178699569083       5.841621320662069E-002
  0.198239232029852      -0.468831404167318       0.221565132174376     
  5.260847784799081E-002 -0.519016084747283      -0.302780958001069     
  9.280714107404790E-002 -8.330433965402749E-002 -0.291290790935774     
  0.355108237274823      -0.236360922566384      -0.466983141820625     
 -6.477031495172213E-002 -0.461285851375637       0.688552444755107     
  0.126378486079276       4.061311360224080E-003 -1.126582420560467E-002
  0.117356205800268      -0.315495623144934       0.420519269357095     
  3.344293036995934E-002 -0.395166357492630        1.47936313367389     
  0.270938862057070      -8.108572216232816E-003  0.537088559428009     
 -0.186752989336433       0.230520505425643      -0.153456133558074     
 -0.130777742655860      -3.858192398595481E-002 -0.241880464325032     
 -0.468575439480582        1.02556754649359      -0.161566330375785     
  0.314826139155266      -8.164134007930095E-002 -0.349540140333207     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.2888613782504        19.4571010469722       -10.4240494656959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.26477546079923       -19.3592863210687        3.90394902849080     
**************************************************
     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
--------------------------------------------------
  3.803691579359530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91258310962923       9.899438559213597E-003 -2.900370989548962E-002
  4.892871486216654E-002   7.83096410222229       9.032369491203862E-002
 -4.012548123531790E-002 -4.370356003404751E-002   7.72333267671157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137341268311446        2.39842809506321        3.92700473215488     
   4.12190921688908        2.27118638751383        3.81561497452537     
  0.195240872985617        6.26424394756917        3.99141983210209     
   7.77693203129357        2.05727231479783        7.71006813570483     
   4.02307368433225        6.28718779975993        3.90371741188892     
   3.82751733181147        2.14740137290799       5.048536010334548E-002
   7.70929291383483        5.94634374660056        7.72653499418760     
   3.82746469853097        6.09405079939565        7.76309902434821     
   2.00312360425822        4.10052815423769        5.80225406808251     
   5.88543559921463        4.03192021089246        5.82030856433432     
   1.92045533133640       0.234806040986346        5.80124879736451     
   5.94536071705177       0.161615534348095        5.70256066129469     
   2.00140751282703        4.14387611453593        1.90023171881348     
   6.01882868925493        4.12307321804236        1.98759884965462     
   1.96123084068458       0.214394541272242        1.92979478794865     
   5.96460899436141       0.179691498980459        1.82187121165290     
   2.34684063078196        3.90898702313802        3.97493175212717     
   1.72710008013872        2.19203760144532        6.14389291034168     
   7.89775389273273        4.27726996460938        5.45774054915157     
   5.57194830542552        4.29727347665623        3.94204580526250     
   6.21892363856228        2.07898857979573        5.56007187670630     
   3.99457870171551        3.85288023488684        6.05324676679041     
   1.62540995331755       0.500033237254340        3.88127609991685     
   2.19536446084762        6.13335897598030        5.54913754849642     
   7.91140881478227        7.78963121604804        6.19577113919090     
   6.09589684370587        7.50270817477540        3.88648409637663     
   5.53822419781323        5.97611014381805        6.14432851231492     
   3.84459637378698       0.400395660346565        5.45480917517144     
   1.74500892477561        4.41028815888320        7.73090126130638     
   1.81303021569225        2.18526870841027        1.69447824963032     
  4.224681435493908E-002   4.38181011021003        2.29586834369337     
   6.32107003431132        3.88995956101529       6.572123161457875E-002
   6.26962190143562        2.13148087970928        2.25206689918273     
   4.00064271621820        3.78892356009730        1.69932324566997     
   2.17123885236162       8.574214505023985E-002   7.66436495927517     
   2.30943212706510        6.08983714907781        2.19499686525875     
   7.93770724935717        7.81825944611342        1.65042708249769     
   5.76140512764339       0.469184622211886        7.65752927235872     
   5.67654179447700        6.09700534663484        1.62670046076282     
   3.94121827892637       0.407677588798414        2.15676016279917     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.618266742407     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.184941397334509       0.168499093796244      -0.442583641005795     
  4.241518976259537E-002 -6.961408787720745E-002  0.366626755718223     
  0.253214057612710      -0.737435870564448      -0.317999284875731     
  0.531018163084395      -0.870320074846092       0.262619068887646     
  4.810941097279917E-002 -0.895970829739458       0.124527234152027     
 -0.136696115511180      -0.171599228289077      -0.676465501814148     
 -0.145896282668908       0.150570581044688       0.119048594381971     
 -6.532713556723412E-002 -0.663218088925372       4.353755405870100E-002
 -1.232433422243772E-002  0.502836208454502       0.614151629801975     
  6.976663451653781E-002  0.726941029058932       8.516631904156285E-002
  0.107272162544383       0.193024803543536      -0.480043568658217     
 -0.827623690032576      -0.132223640390227       0.858571059436296     
  0.382998801371395       0.171927974065075        1.03510585187357     
 -0.889516217400051       8.457392807365105E-002  0.200174596047648     
 -0.316146575588172       0.553151510958575      -0.493799513184248     
 -0.360924408880963      -3.934190324800408E-003  0.880121396665878     
 -0.561482575623847      -0.317663636202090       -1.20915852424589     
 -0.133993120947269      -5.815573393991585E-002 -0.426148912689963     
 -4.831102258167876E-002  0.579813588482882       0.283704616625792     
  0.340947061146741       4.695413757203171E-002  -1.17967699698868     
  7.741277750331300E-002  0.130610148879125      -0.531569233715962     
 -0.346451834161220      -0.443438452800985       0.708164118446356     
 -3.096201105107775E-002 -0.357503320711377      -0.561003341339558     
 -0.145018752020334      -0.385332275035235       0.286060714266509     
  0.163244294106119      -0.219777514556327      -0.647757620674974     
  0.524903163836640        1.07983171703837       0.325378714533726     
   1.06550029761549       0.680099868119876      -0.195989270149661     
  0.852013629600324       0.249389419490393       0.130293347215272     
 -0.115749806906803       0.113594274463285      -2.006028555161824E-002
 -0.289540861024393       0.140751829914211       4.284136738374079E-002
  0.303444319076598       0.266970778049712      -4.539841742687031E-002
 -0.235041340952118       4.267912754289529E-002 -0.164842410536662     
 -0.187382424088991       2.119198857806411E-003  5.914308791908299E-002
  2.849781231000152E-002  0.434699404342192       3.090516530168922E-002
  0.540739746865984      -0.610247323212621        1.15981057017222     
 -0.370959495825104      -3.101051042977371E-002  3.495198995707523E-002
  0.340031370382317      -0.398351768924139       0.403665170700073     
 -0.831555042714878       0.222328396478555      -0.248846644802352     
  0.263674250276169      -0.487584624082124      -0.119319390871271     
  0.284179675564918       0.316450027957442      -0.285574087494564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8310351485076       -12.5351605449268       -15.1872396133509     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.01195126293156       -10.6443100630170        14.6017702799659     
**************************************************
     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
--------------------------------------------------
  3.803691579359530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71791558869135       4.316524019344937E-002  5.417464957385336E-002
  4.936073611794545E-002   7.84190015233874       1.996239512477426E-002
 -4.030474823862013E-002 -4.389881267651668E-002   7.75783790037818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66741739208102        2.21670080058342        4.07198891774786     
   3.91852473252954        2.19571315386072        4.03392823710565     
  8.151764144619855E-002   6.05640444264170        4.15685496651083     
   7.54718585031529        1.89777905784593       0.177564003654946     
   3.85918099976279        6.21441999006157        4.13236934597625     
   3.58165597605420        2.01695065674545       0.168738427603402     
   7.51806992810693        5.86359901265916       0.272323786913653     
   3.71405081534000        5.88138177588906       0.235976294667294     
   1.84663224928286        3.95021026758229        6.06439768385456     
   5.65452974775959        4.04621408217156        6.07488344523903     
   1.78058981791512       5.584264363494509E-002   6.06699924417322     
   5.59350328354694       7.039281196555820E-002   6.06572106492300     
   1.84585273927558        4.10827710802900        2.21567148460862     
   5.68999819550582        4.15474167825869        2.16194673301759     
   1.83346119787007       0.133489282870593        2.18779381792620     
   5.67748881502169       0.130932389011740        2.22006371229351     
   2.10761473661768        3.73115909177644        4.16604331584832     
   1.57844156153445        2.00731080383531        6.31175311894465     
   7.55761121433186        4.39586764278807        5.85995634247765     
   5.45860463051196        4.21396804153436        4.07634032860071     
   6.00076811500851        2.09677628701637        5.84767036900565     
   3.71739010390405        3.74730245970373        6.36958165525149     
   1.49648168521578       0.298722356047668        4.19408818195697     
   2.07083606058007        5.97197938650214        5.75292091256026     
   7.58524154971785        7.70966347352014        6.54428214964656     
   5.90983128782434        7.72314209005039        4.19425665583077     
   5.36103601952821        5.96688093150653        6.30680126393213     
   3.67053777986458       0.408961415115759        5.73169853164438     
   1.59060698261601        4.28785455062273       0.278761654161080     
   1.52612931323223        2.13990131282577        1.91519269082038     
   7.63301050826651        4.42950030499071        2.50514370670749     
   6.06627746999223        3.95953250884033       0.239156059483407     
   5.89402637159720        2.05062144845387        2.37903425228934     
   3.73988922348420        3.87383931616978        1.96183564140211     
   2.21765606951080        7.75852168768586       0.265824333247867     
   2.09114969684555        6.07301178019221        2.43798700703463     
   7.62238429631174        7.75212899013600        1.83223721744130     
   5.26108023022726       0.422513180922946       9.372238869913295E-002
   5.43315348591523        6.08549250446925        1.88696630724764     
   3.80135791063956       0.355839662435829        2.52793298631273     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.834240015756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.996408713429045E-002  0.307412491582567       5.862924278305456E-002
  0.219277188410454      -6.117809193909616E-002  0.679956872577016     
 -0.193984895455787       0.178484372777544       0.109319406732742     
 -0.472884281720283       0.200157050186551       0.630372617742705     
 -3.082496090997302E-003 -0.384507724234126      -0.142302889376862     
 -0.103229781306474       5.122986715714024E-002  0.390720106256313     
  0.138493341344336       0.735638187149435      -0.103937361016666     
 -0.212955812089917      -6.392340376250930E-003  0.173929648974098     
  -1.00593141314841       0.926805044255091      -7.326829578531677E-002
  0.394836476325106      -0.179744581666004      -0.303132222171611     
 -4.307288717144626E-002  0.366666869192792       0.310632090322991     
  0.291634514830287       0.795801597544591      -0.178510971557306     
 -0.248270022156189      -0.510188717512181      -0.147373688454952     
  0.230622451056242       -1.01484034284298       0.325499530565924     
 -0.514825140493096       0.284496597981458      -0.257395073347950     
  0.131671005944015       1.376852511399383E-002  -1.16565454249846     
 -0.530420478424938       0.159044137508094      -0.227629746584267     
 -0.305990304458846       0.205657761760614      -2.138409256024021E-002
  0.764217078535657      -0.403331949015970      -0.350460028547031     
 -0.424574801340410       0.395327963694035       0.355159236253717     
 -0.344304081696933      -2.420023364462027E-002 -0.231405859296509     
  0.752293083540621       1.559469622168012E-002  2.958707521226973E-002
 -0.420836565436526       0.203363946555378       -1.49237047023592     
  0.109563864808632      -0.312364051546458       0.417940892969265     
  0.333998431365738      -0.223514092752098      -0.683966445326034     
  0.779006719961824      -0.328049369664806      -0.284030453491197     
 -0.120688200747599       0.131411495365306      -0.291045036851618     
  0.172122000313415      -0.111558868703225      -0.357569312549742     
  0.514917941147176       6.544243434067122E-002 -0.661906325170292     
  0.304673845677584      -0.492224616742664       0.250205716054280     
 -2.513990646222062E-003 -0.284812415649773      -5.677838050118862E-002
 -0.748285924846137      -0.629797292627376       0.483874048486198     
  0.254790909590773       0.827498554139359       0.175307696548905     
  0.301440712226556      -0.276464377811787      -0.381194109394713     
 -6.445151949235510E-002  0.126118132316459       0.278259869948837     
  5.989016306722236E-002 -0.516912436253906       0.275446306789518     
  0.190880005323721       0.204252827920299       0.695145635258517     
  0.690454463331024      -0.259482031275211        1.68639755626493     
  7.669844714926287E-002 -0.275744284091208       0.225251742866038     
 -0.964585591292340       0.114580681555859      -0.157050035558923     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.9112270107609        11.9941312459627        6.71168379151246     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.83546879697524       -6.17726608252651        4.48684610928544     
**************************************************
     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
--------------------------------------------------
  3.803691579359530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78775908916931       5.602326802171485E-002  8.992622351916560E-002
  4.874985665799321E-002   7.83941404074472       0.135318317195574     
 -4.044384480211701E-002 -4.405031279132565E-002   7.78461113775760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77949702518900        2.30640712161501        4.24402324347207     
   3.92106663308471        2.15702975014529        4.27057796475983     
  6.020214471141151E-002   6.03826411357379        4.18543970974598     
   7.45609450892834        1.86939306277247       0.392352020818991     
   3.89527903241063        6.18490854709563        4.22111271878107     
   3.56910536732496        1.93778808461261       0.371947570718733     
   7.50039585699667        5.93233882319030       0.384182897730978     
   3.73390647085917        5.85592876646051       0.369081844952854     
   1.84992035293168        3.95773518239023        6.17498765765873     
   5.67511347556052        4.03811452232615        6.13989106805725     
   1.86670919604235       4.980162987871034E-002   5.99550554630644     
   5.68367387164036       6.493296858480790E-002   6.12768143442547     
   1.82235651110788        3.99653137941347        2.21483865494268     
   5.69449313316266        3.97608151594742        2.28633154194753     
   1.84263463767974       3.975141367817187E-002   2.14449995394433     
   5.64363217498700       4.836894465856637E-002   2.23283421731988     
   2.01928036154464        3.64783665941253        4.12341782233983     
   1.50748801452862        2.01137770781604        6.43575887664432     
   7.63023320649512        4.32085468605268        5.94575125190125     
   5.43139301858639        4.33065720907985        4.28257470705665     
   5.92870887775896        1.91969588172093        5.78203594599396     
   3.79768612640744        3.65241703600752        6.54106279380057     
   1.63794657962824       0.416716746703435        4.14034659967475     
   2.12807976335886        5.93443507043513        5.73117058741382     
   7.66824972091868        7.73332459276528        6.50275420739697     
   5.93853849113456        7.39561958251783        4.26704441670017     
   5.44303092335969        6.00402539070670        6.54880809236096     
   3.78630562994227       0.311184614884769        5.84104077911542     
   1.67668542258785        4.32118646577506       0.245326678327660     
   1.53189880185051        2.02863674471732        1.87598156986512     
   7.67225472707056        4.32487299995567        2.53682254479018     
   6.00382037373514        3.83664599511849       0.224346024897588     
   5.97995654711524        2.05545457089339        2.54603856783306     
   3.74904852079521        3.67361870702156        2.02782449003181     
   2.17640901327719        7.55836681212483       0.269899397272649     
   2.16609830184071        5.90380334632509        2.54456903931458     
   7.72135905944137        7.61661161984558        2.18894874183589     
   5.44939710464925       0.400098216992510       0.351783302027304     
   5.45587069906503        5.95874114920127        1.95737300139293     
   3.77045394600198       0.301502853799441        2.46930821907341     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.700606607752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.261813961676629E-002 -0.432319233790396       6.949473883380261E-002
 -0.139567229823379      -3.886657605855838E-002 -0.219877264937937     
  0.489313952989837      -0.190923443810012       0.243066788755210     
  0.552161770972730       0.331903376890212      -0.543426114441671     
 -0.123783247253814      -0.480992144484092       2.863798429026955E-002
 -0.279735860120845       7.501460007678622E-002 -0.616305360004285     
  0.154421716643651      -0.332051391684766      -0.311615667228679     
 -0.115370896613194      -0.685375606730411      -0.177278275125992     
 -0.506172805349136       0.253761940626424      -0.491117400619701     
  0.399810174813407      -0.216725592815224       0.536170388785207     
 -0.935725329290807       8.913386611941315E-002  0.924799928551209     
  0.292731050590416      -0.555600999149031      -0.358887567926920     
  0.198415803242917      -0.216485002204883      -0.316100773755117     
  3.757349629106759E-002  0.827478023318306      -0.218803095686224     
 -0.394620486326880      -1.438124618775081E-002  0.355962085188812     
   1.00397574176537       9.559776395350778E-002  0.333372137736616     
  6.376289268126561E-002 -5.010546693118302E-002   1.05788457709961     
  0.247794151156880      -0.127275046535807      -0.249841174315752     
  0.287726342228440      -0.118974284403980      -0.282878600437279     
  6.738115604732216E-002 -0.682897846937887      -0.933718590642742     
  9.766590938232193E-002   1.35071109645668       1.180375845627891E-002
 -0.280325950098899       4.935425691320605E-002 -0.724836420189186     
 -0.237190353425652      -0.153313386015279      -0.932052650435757     
 -0.281958053100466      -0.103777234318100       0.664790846631144     
  0.339617291733334      -0.405041210760574       0.256977647297490     
 -0.176248101064925        1.12772229698711       0.151019046002189     
  0.274942755093521      -0.393413267330162      -0.108145091359078     
 -0.352002679502898       0.178520322377845      -0.183241717454113     
 -0.313612552021251       0.207896474179466       0.410856483074369     
 -0.217240282861990      -0.394487037576652      -0.215995218786022     
 -0.225110206055715      -0.145258243772815      -1.137738530916165E-002
  0.282979962577183      -0.501545755492393        1.60691292909636     
 -3.548675187468982E-002 -0.274234841520192       0.238280527108670     
  0.507927479266367       9.931965195347801E-002  0.131690031447898     
 -0.469775721322113       0.753640172593399       0.839089127526202     
 -0.227858324971541       0.596433257734983      -5.651033396959447E-003
 -0.166460260970100       0.253130619151033      -0.414792194420940     
  0.233115041372341       8.923847149939140E-002 -0.648516179079464     
  0.175819739364257      -0.303242872270184       0.202511419454694     
 -0.285890898598314       0.440514310527988      -9.280141628879875E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.43539726575050       -1.74575811303977       -15.8505975304464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.16447897803415       -19.2435110981870        4.16088380193773     
**************************************************
     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
--------------------------------------------------
  3.803691579359530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84441685963013       0.112810973239588      -3.170488941902495E-002
  4.950113449857555E-002   7.81701594546267      -3.766895936225689E-002
 -3.995640848024105E-002 -4.351941068346906E-002   7.69078963686618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74747254050720        2.28653410812182        4.10615242283724     
   3.97293446763911        2.08215393618605        4.04987546451368     
   7.80712821712395        6.12043831494024        3.92815165225448     
   7.68661172014354        1.97205378288582       0.166868345358486     
   3.84100845315789        5.99885179957259        4.04785784614950     
   3.56426384801133        1.94448539381647       0.211200724573776     
   7.54933891931391        5.89385996813764       0.104045357267403     
   3.63403897351713        5.72560976329515       0.148044944024217     
   1.79452535493993        3.95668394437265        6.00451591758765     
   5.68257373393817        4.02530279667617        5.98357001005585     
   1.83400835122645       6.277702577948630E-002   5.92272443795184     
   5.65674362826788       0.108838549247104        6.04191112920944     
   1.80932171898734        3.97892853543592        2.18174598966454     
   5.71638290580378        4.06120803478243        2.12300586408390     
   1.77242713933899       0.109320362294801        2.18767477726310     
   5.60800271549348       0.125798749658801        2.05254875105274     
   2.08710615105568        3.78884796803746        4.05952218132607     
   1.44209593724994        1.96806826565968        6.22005470072586     
   7.69753375672758        4.39341954105839        5.57764730712276     
   5.35350788179943        4.19665626207582        4.08644147779917     
   5.89907333660222        2.11381637975281        5.61707317706122     
   3.81049428594777        3.65547633273402        6.35911656297046     
   1.42984000951359       0.303226624877275        4.02622216824359     
   2.12922957376114        5.95177024815195        5.71821849832730     
   7.75534286477551        7.70775186448093        6.21298518001678     
   5.95238079706747        7.64317110035433        4.17460602110356     
   5.26417652903715        5.95642915222848        6.15037195374678     
   3.71055891923109       0.380872074773271        5.74573146980471     
   1.54411144004006        4.19871241831110       0.152751268236806     
   1.62498526602911        2.03193249713446        1.95084249807780     
   7.70443482890706        4.33643031983799        2.45651935563376     
   6.12934798560179        3.87468146984166       0.188878896711845     
   5.96700997516943        2.09784143840352        2.39035088817425     
   3.77297510875285        3.71544900779622        1.89856177250858     
   2.14118748493776        7.66711118712371       0.194212749860674     
   2.05776341388865        5.95000781829105        2.38838736360014     
   7.58323154406263        7.74088083845776        1.80230511894313     
   5.36876482088072       0.381866532677331       0.162468250577617     
   5.43585702012703        6.02177590457548        1.87851947130003     
   3.70287228129694       0.404444061898882        2.48669747986403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.688075771563     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.169392293860808       4.733147424315976E-002 -0.733815536433647     
 -0.270889456149899       0.582152964010971       0.175124234175267     
  0.138378137721357       0.717748148846900       0.636791834014280     
 -0.482756416332680      -0.541476011227579       0.870809708449537     
  6.315518216396386E-002  0.715670862427698      -0.382035596790721     
 -3.557017660128603E-002 -0.129228171853140       0.107885773263242     
  5.932225151509311E-003  0.760147684652071       8.582097164012864E-002
  0.112551421829557       0.583700659086308       0.701882791484449     
  3.288619709652854E-002  0.113112316135241       -1.44298994086875     
  0.420707592244030       0.236418403247306      -0.353874437734987     
  -1.03151484230473      -0.445699509501660       0.953577347684902     
 -5.626826987309577E-002 -0.170570477790372      -0.926010113846985     
  0.296602258875945       8.179922585421237E-002 -0.282712670079660     
  0.106696805044611      -0.490489697278301       0.130453158120904     
 -0.162819029542267      -0.434587155731250      -0.522571943972495     
  0.459256338364015       0.419272174100352        1.34154217553775     
  0.158606704740764      -0.486888204236657       0.772260877680026     
  0.438383458960923       0.762904541901870      -0.200486151759482     
 -0.384338867706768      -0.231233624751399       0.497651347946996     
  0.367254666238808       0.143649710364639      -0.714058870535789     
  0.703909461681674      -0.434734519221995       0.880255389660316     
 -0.980791419104432       0.146757908112020      -0.113922550119025     
  0.134308527246903      -0.154815063160726       0.395440761473690     
 -9.787479252962182E-002 -0.617621101383092       0.146695093912860     
 -0.565287667974690      -0.158159117859603       0.328566533538224     
 -0.190031173559124       7.962736325262263E-004  -1.58010918513912     
  0.846697553852354      -0.252503537168111       0.562951686903100     
 -0.127993822729528       3.705130713513499E-002 -0.287184558885386     
 -4.178121113594563E-002  5.501547326890295E-002  0.971277286656278     
 -0.616308309634753       0.289974918073793      -0.572618069642915     
 -0.268231880633655      -0.364727232349425      -0.619851284167399     
 -8.071030467582720E-002 -5.743567382583817E-002  0.321394585950102     
 -1.302043764421233E-002 -0.118796887554920      -0.133152912286584     
 -0.117212300773569       0.340070887424278      -0.393049184264778     
 -1.606125101060286E-002  0.299888400792445       0.223495946386015     
 -0.169134871849815      -0.168933650820954      -0.269053884310120     
  0.716035395066348      -0.206930446743399      -0.418868143112904     
  0.463951856785765       0.286549983614151       0.717088206359932     
  8.016094259311780E-002 -0.502951825576109      -0.170788845145262     
  0.317441161338247      -0.649805666160599      -0.705909972145453     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.50413870520957        9.04851447414181        16.4931571331622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1362334845234        3.35397193656082        9.18084450363071     
**************************************************
     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
--------------------------------------------------
  3.794840777609651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77260792769499      -1.478755068079390E-002  1.197479321929936E-002
  4.882540306276330E-002   7.74390574214570       3.918999363741245E-003
 -4.037103442760667E-002 -4.397100975206325E-002   7.77059663302771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42108357334846        2.31577971357506        3.75184335020750     
   3.67049260189864        2.40670645870820        3.90484873182730     
   7.62905780270428        6.12435662228471        3.86876745957991     
   7.25706627934545        2.00083340644249        7.56723973148985     
   3.66235420372233        6.27820796670496        3.71146804731341     
   3.34558396780798        2.05895202837384        7.67582293317472     
   7.24546764009548        5.93743925405590        7.74716061380157     
   3.40719266977098        5.84027207619228        7.55781326805797     
   1.50962211687150        4.14745923248627        5.68501769353750     
   5.41114350451914        4.03399222378044        5.70672853927859     
   1.61027949108992       0.267801618315181        5.64152647908530     
   5.45997483665666       0.198179632654774        5.66826402800149     
   1.57196551841870        4.18660728461461        1.85117638776014     
   5.42759561153192        3.98020643077181        1.79560462573863     
   1.63711263637609       0.337045891472542        1.76765586883125     
   5.52675980604555       0.121380974670846        1.79814153824773     
   1.69798325031493        3.82204197790295        3.77669766482555     
   1.24670474616581        2.14158109036284        5.95360481063843     
   7.31035182930279        4.35013036099357        5.49388979391690     
   5.17942902640571        4.24153969230961        3.73322931561825     
   5.65969119805761        2.17127682681942        5.41803763536398     
   3.45009972414458        3.80801293214520        5.99719171731330     
   1.24088631978412       0.507447622659895        3.71139269636073     
   1.88446098344363        6.09761939261712        5.31096741499705     
   7.45362269520441        7.64835957555158        5.95338964641493     
   5.80133417934977        7.65092228763771        3.73259310284416     
   5.13428538394732        5.97791390422759        5.92445145534224     
   3.47596703292145       0.533564143752499        5.31192240050727     
   1.30162336538927        4.56412294910726        7.66031596710225     
   1.32985086024930        2.25441859173824        1.49044685402251     
   7.38080708949104        4.44958372713315        2.05761055980336     
   5.58087481642014        3.84621909640803        7.65089550656632     
   5.68582641223123        2.11032908106670        1.99822188173560     
   3.48936285860859        3.88784683711876        1.51828090494983     
   1.87510848717817      -6.252788971655517E-003   7.59668660973352     
   1.85121172749571        6.17424809960758        2.16828785719277     
   7.47821387584772       6.986567221358314E-002   1.48294449671554     
   5.15084541665541       0.443854588745891        7.63049391095306     
   5.19566459498784        5.97369779485465        1.43276232581004     
   3.56867088333548       0.641468758689503        2.15010812623604     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.638616948905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.463233651103120      -0.164714259867897      -0.686769326096448     
 -0.920864184438445      -0.913647799664534       -1.32498885388530     
  0.231331641970300       5.432095386945628E-002 -0.442779616280484     
  2.250306034352619E-002 -0.183380035071131       0.822977872588876     
  7.382699399114964E-002 -5.883347635285737E-002 -0.399427176844248     
  0.162505984010514      -0.194309904364716       0.240058236947173     
 -0.671349935006311       0.184790261884480      -0.566995462994074     
  0.275263941913155       0.234061864616903       0.554402734571535     
 -1.801584231257385E-002 -0.317516777423825       0.176788237547117     
 -6.021087853600858E-002   1.43618781679142       0.325901971696817     
 -0.974610546753059      -0.312509940501960       0.186069983197135     
 -0.534713364732448      -0.237953727569208       0.327487293860081     
 -1.510012623979215E-002  1.350402504125685E-002 -0.510651734331139     
  0.126259378680575        1.84269609062464      -0.285579904207990     
 -0.351999189619574      -0.266505007914376       0.700097739527660     
 -0.796549662674881        1.45543936010475      -5.971880720481878E-002
  6.994545543516736E-002  9.025437028867980E-002  0.306947846970185     
  6.121564113558874E-002  0.902205951471634      -4.754539871354792E-002
  0.686152640699454      -0.176836976439280       2.566771169268165E-002
  9.999410515945917E-002  0.442512162690993       3.703525752971014E-002
  0.488207397902546      -0.866879821388463       0.338953406186773     
 -0.202752222994222       4.059873599027532E-002 -0.145125748155053     
 -0.105501449888184       0.354072195163949      -6.661233284772811E-002
 -4.865114902482675E-002 -0.478475339632241       0.443916782416708     
 -0.181096397775143       0.173996125980465       0.294102489552870     
 -0.111329906322240       0.164024486957477       0.329803811239428     
  0.217988904805006       0.350576262566497      -0.302027665989642     
  0.817153744672789      -0.271500312269949       0.391826075087792     
  0.423908866139812      -0.895541131224852      -0.548685761242794     
 -0.252125713577873       0.336016105224341      -0.349295028593917     
  0.306701910140585      -0.536119457336069       0.154933663564679     
  0.615289002710959      -0.634375201186169      -0.277394666571323     
  0.593770365197060      -0.170659676754123       0.367205432199236     
 -0.220327215608153      -3.517985902670102E-002  0.444969895296044     
  0.117768136127382       0.228107917074266       0.259695934635452     
  2.215045346886959E-002  -1.08698173348468      -0.189802863472416     
 -0.851018285490637      -0.331653352728353      -7.767661247736117E-002
  0.391915091239641      -1.661693979893091E-002 -0.804931998289058     
  0.145440730474249       0.651725513582354       0.704365817473463     
 -9.716300406108774E-002 -0.804580101689627      -0.351520212586143     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.9875455010194        31.3630623869318        1.96426520283585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.27711715526886       -4.21089505648287        10.3860783892981     
**************************************************
     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
--------------------------------------------------
  3.794840777609651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83412873183591      -1.745474950829693E-002  8.094218320129884E-002
  4.947072072864588E-002   7.86342607255639       2.496131175894404E-002
 -4.060125761998561E-002 -4.422176246077585E-002   7.81490987862057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54604677532612        2.35297630883824        3.83040552448379     
   3.59186272804043        2.24066979732641        3.78606553868327     
   7.64076718012190        6.24969720232056        3.79876717457065     
   7.35142921301803        2.10925582375787        7.86322101316215     
   3.66646843506212        6.33388111041647        3.72234096268081     
   3.32586546065284        2.10715236317944        7.76186029023839     
   7.21532401454733        6.07464292110384        7.76911255757407     
   3.36487462421849        6.01382082136076        7.73529334091319     
   1.57504841989481        4.16058329748662        5.74798552393106     
   5.50567479576709        4.23960069329867        5.84015199781794     
   1.52335353065104       0.204128911466859        5.76238364498896     
   5.43556413625603       0.417934078320091        5.83152147109825     
   1.58186105898195        4.23782906310456        1.86217954681453     
   5.50830878196628        4.26470449863081        1.89895656152471     
   1.55449604826012       0.317628669082207        1.84380447217702     
   5.51273644303126       0.347908542213392        1.90822524042852     
   1.85157347032122        3.88601497822107        3.69721016785475     
   1.34066442921109        2.20617922300036        5.97801551225223     
   7.52442911269765        4.45819137161629        5.54695221227809     
   5.23834641991969        4.49296332131804        3.84950371278881     
   5.73600925571850        2.24764099537631        5.39543595862224     
   3.55970062412159        3.91758104341431        6.08762562685093     
   1.22664783677590       0.488172895265741        3.81057609199840     
   2.04768610336659        6.18743649438354        5.48243918680454     
   7.39865247765751       6.314457045517329E-002   6.15211612586489     
   5.69400918941103        7.78999789274545        3.83302317308892     
   5.26660545893867        6.15086494001345        6.21923079097970     
   3.44803516821730       0.569129269915575        5.56746484233564     
   1.34485207631330        4.44078071796532        7.73702717651838     
   1.27993459431732        2.36400351162027        1.57592414208588     
   7.46559976740111        4.55508436483541        2.17140807294088     
   5.82837370805147        3.89719253067397        7.79367990956237     
   5.76386981249792        2.31094886663641        2.28261454040379     
   3.60750492853932        4.00770817322898        1.55511811234738     
   1.75400876806809      -7.720959340934144E-003   7.72394498645777     
   1.92900446426268        6.19636940976163        2.13083193876492     
   7.48467911321260       9.588179397303397E-002   1.69719492866372     
   5.30960220241460       0.864897864819526       8.165762628519685E-002
   5.24986655015519        6.27376075902420        1.64924650719414     
   3.56304607700750       0.498226216980841        2.11839375061445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.484832611197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.544343588027468E-002  0.385164873375703       0.274167277661477     
  0.777602384859886       0.893884420115437       0.550144090035174     
 -0.365818260704978       0.162720012222806       0.546231601925267     
  0.231475130224676      -6.902915825213812E-002 -0.667920381671115     
  0.568693802321962      -0.314658446280829       0.459212139902412     
 -0.221446203405778       0.734765471595557      -0.446640838280585     
  0.343362352991025      -5.743452297601851E-002  5.668486031352416E-002
  0.162925554261179      -0.595315335769999       0.133995659378071     
  0.869610599981760       0.226815639376178       0.294993895130016     
 -0.252148608923141      -0.556695601731189      -0.795705715187302     
  0.252767952937446       0.821373029489648      -4.599781678530533E-002
  0.330244603881226       -1.48185918657535      -0.428938473278099     
  0.518369489554672       0.654996439113804      -0.646136543759620     
  0.109442091927349      -0.315888847863251       0.351851821021375     
  0.195126591036262      -0.395315049370074      -4.021439751989052E-002
  9.381141521603656E-002 -2.260199166473454E-002  0.356002615391689     
 -0.195331736855897       0.157180267838036        1.40130714267285     
 -0.412881464367546       4.445405165867492E-002  0.282366574819613     
 -0.491159322170218       0.282697938019282      -0.174967116593792     
 -9.324249813947712E-002  0.225657620947637       9.712343489561155E-002
 -0.315742769119780       0.320821486364215       0.513200976375957     
 -4.019099103390541E-002 -0.118945508452280       4.461514490845180E-002
  0.432311078783488      -1.253740470963820E-002 -0.397942549654341     
  -1.28016046678804      -0.426910060663424       0.405917113540348     
 -0.479308206025845      -0.188138406539266      -5.488400183550327E-002
  0.247903864083337       0.277840753761828        1.00556984068431     
  0.116334710206774       0.607002947549385      -3.482595657014494E-002
  0.987869921527490       4.184293774281279E-002 -6.947391644058354E-002
 -0.271148373031750       0.379825890150640      -0.693884791090497     
  0.286885962540780       -1.37998297965454       0.156363150059392     
  9.761005152445099E-002 -8.923523611641444E-002 -9.598143167773594E-002
 -0.172068899698974       0.621467152435401      -0.133005424912682     
 -4.168871182382661E-002 -0.277410206336870      -3.852906339571487E-003
 -0.616840344346528      -0.223790898100939       0.136426285095874     
  0.158227547970028       0.263672725472420       0.165009953747660     
 -0.479090274853781       0.162106282704507      -2.913737024201767E-003
 -0.496585356886913      -0.289466335699878      -0.107859380283640     
  8.461665846507067E-002 -0.671829286150422       -1.55218624267756     
  0.301806152029695      -0.375594820077916      -0.790543572991925     
 -0.897345269976976       0.599687496313571      -5.458425985376732E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0372834536516       -29.1592455356631       -32.4788183705304     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.53871077994749       -5.70311655151012        6.76188439009077     
**************************************************
     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
--------------------------------------------------
  3.794840777609651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80989769415079      -6.545823200604080E-002 -8.925425850957104E-003
  4.999151473328611E-002   7.93738281185851       1.443681037327500E-002
 -4.009580338087078E-002 -4.367123573788469E-002   7.71762029798723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41172530432194        2.36923818051845        3.62909306490066     
   3.57870027021585        2.39784358080852        3.63942290579615     
   7.49907838024735        6.36462104355025        3.63865767574736     
   7.31653858480894        2.08739302868239        7.56463797916655     
   3.59853894157690        6.44068375765996        3.67974810814254     
   3.23486402619847        2.22410894939171        7.51917399470543     
   7.31087916496445        6.04425187080573        7.58578403721776     
   3.43894653026538        6.11298604173195        7.62212224398591     
   1.48138996248224        4.42159843181129        5.61631324589428     
   5.40731711442941        4.15865612348216        5.64220085692525     
   1.56826563976649       0.445583932834090        5.67684686976064     
   5.46598917977990       0.282399713693623        5.68036209118151     
   1.64487277826309        4.36180888115272        1.81511682272872     
   5.48188404348405        4.25366214307565        1.76584067127918     
   1.62806906002349       0.405260474932324        1.79378383207769     
   5.51375833823280       0.362648382167377        1.73055910302896     
   1.82495135447336        4.16564197605465        3.70516047702657     
   1.21453208114816        2.42733149618306        5.91078682935714     
   7.32476169741733        4.59118662242439        5.35929733493881     
   5.00280672649029        4.44820357176759        3.75305885925869     
   5.63946074973492        2.30895925512641        5.32101931387684     
   3.38836953803734        4.01239570904639        5.90418530436099     
   1.30888872899136       0.637131706580333        3.69625423344114     
   1.78508310192620        6.36274208248491        5.52084988815471     
   7.38148584797177       0.103433480620483        5.93603745291068     
   5.60974009951560      -4.794827301059766E-002   3.71010851936630     
   5.24489353521137        6.31838370981930        6.11477180638210     
   3.57649646133645       0.705503147444772        5.29938680590718     
   1.25542391986603        4.58991742366106        7.63294169549449     
   1.39469797715527        2.36833768632487        1.49139608206696     
   7.36885670358448        4.60930260014821        2.02732924144744     
   5.77201780989231        4.00525984734306        7.54522706371761     
   5.77587385509196        2.29265424938932        2.00959587135729     
   3.56388304982653        4.06872741388911        1.53238174783286     
   1.92682818882208       0.141972180127898        7.62049645364394     
   1.85289695564335        6.29811342374528        2.02037653486722     
   7.48189766495458       0.184666295340912        1.58342172407173     
   5.17187581116653       0.684156522557152        7.63440149124499     
   5.39656046720576        6.28269157339828        1.36003408546353     
   3.48021909031202       0.536194589303473        2.07417216364211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.302943077237     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.751269944855344       0.359964898300745       0.453757351750559     
  7.961036293882477E-002  0.250214215184242       0.477064270166734     
  0.585994682254388       4.761865537735569E-002  0.611113159405136     
 -0.341043482401211       0.170145522036493       0.115205800202814     
 -0.180711764614232       7.531090758754568E-002  0.595496098730371     
  0.820033404740521       0.305454196301811      -3.902712861668434E-002
 -0.478154283053732       0.767958180063321      -0.438002219789815     
 -7.373795631425199E-002 -0.120198450831342      -0.227513202436437     
  0.306606992458431      -0.871670831905152       0.204690376663106     
 -9.950878179119818E-002   1.29868452527475       0.372497792712297     
 -0.397484024615787      -0.846661440682088      -0.470358479375010     
 -0.657791323312247       0.672633541474898       0.331851257430972     
 -0.924186512203365      -0.253508025536921      -0.284251489231402     
 -0.126123435278589       0.800611523906780      -0.265977200453999     
 -0.975208685199315      -0.482826490455443       8.030099916739173E-003
 -0.697652939886295      -0.641186182405340       0.517766485380369     
 -0.331065041075515      -0.171345713717186       0.278071303081220     
  0.206501123316366      -0.619208335971989      -0.388541616071100     
  0.194929054032176       2.969021126278843E-002 -0.427069495448316     
  0.645604245187680       0.411974980258334      -0.775358028401925     
  0.586918635781465      -0.544026244511982      -6.724705332179579E-002
  0.671910482435387       0.237628101976648       0.382580144775941     
 -0.157974297954235      -1.658529998275910E-002  0.600922025721911     
  0.356366941885670       0.478147395279433      -0.668889213683403     
  0.465978156596797       5.137547674662841E-002  2.173607971134393E-002
  0.528103582314310      -5.081023802300694E-002 -0.198674239055931     
 -0.129061263376758      -0.458827182046903      -0.920020979644300     
  -1.08542734386744      -0.526097682898420       0.367725639509453     
  0.511785273406637      -0.317626649385022      -0.517315305249113     
 -7.552621301192701E-002  0.403518934250344       0.248838388520108     
  0.674052395567391      -0.543244270503033       0.404876989263241     
 -0.166664264514263      -0.415250572137864       0.398337361095833     
 -0.297915735792857       0.170139657500817       0.455201317621030     
 -0.232156059857680      -9.928419783599864E-002 -0.287255238607275     
 -0.483231503831706       0.242773101624166      -0.693129781985321     
  2.596105775592333E-002  0.419057162107370       0.272709047793903     
 -0.511883551451246      -0.468728371686861      -0.330506247970547     
  0.174379867491590       2.995624560944710E-002  -1.01631241996106     
 -0.380301375345445       0.159973116613657       0.954748895268032     
   1.22241080868297       5.715388490556382E-002 -5.961432196814153E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.42251627062813       -31.8494723726099       -11.4536965354329     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.45121392807770       -5.91998627003312        15.5998451414649     
**************************************************
     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
--------------------------------------------------
  3.794840777609651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79436547500838       0.105633564681272       4.414728970151624E-002
  4.889056313540899E-002   7.74365609535208      -9.014929346079704E-003
 -4.051774836505327E-002 -4.413080649884918E-002   7.79883605873569     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47632280636868        2.52243658223823        3.75836350320568     
   3.63491143725250        2.49440556734945        3.84941925982577     
   7.63384134122754        6.27952959074330        3.80986399805192     
   7.19983658255708        2.27657384769681        7.62074758274165     
   3.62550056788399        6.47990502157769        3.70610659189958     
   3.32675249048239        2.24007234412177        7.72366164356260     
   7.09995893666647        6.23632521941581        7.66755753499735     
   3.37005853513790        6.03225876837653        7.55886237196688     
   1.45613514893299        4.17944646565709        5.72626166113439     
   5.37367844308145        4.29662960438512        5.70489740042349     
   1.47590691206527       0.380738749675600        5.70788695920860     
   5.35196107584970       0.429730954538992        5.67531360603034     
   1.49712324463757        4.28342146976755        1.74515272996262     
   5.41775881008613        4.39807408301131        1.79251235804536     
   1.42816534046211       0.347698587564737        1.78410245580742     
   5.34128771311827       0.559092265375402        1.78167797535741     
   1.62806305758498        3.96425935721665        3.80910091042431     
   1.24124323218677        2.30500624596510        5.91933369628125     
   7.27609325704801        4.52303701859145        5.45055239130169     
   5.10342433508716        4.51012483033271        3.73990592297157     
   5.73824649739371        2.32808234939339        5.40275477768802     
   3.45700306123944        3.88927026140141        6.01398413766226     
   1.12929844262091       0.531436501594008        3.75822501020170     
   1.82699201005532        6.13917754420867        5.39108097318228     
   7.33254688337278       0.207778641622230        6.08586813511457     
   5.59499930874588       0.215068585022389        3.79684550890128     
   5.12132978496864        6.23593846550794        5.89460355481757     
   3.43891668638755       0.593270502130262        5.40891446098092     
   1.32674693099893        4.47136860136190        7.61290188780333     
   1.28753064875334        2.26690396595342        1.38740978613578     
   7.37589202724627        4.71740829439825        1.96394910305993     
   5.70618288710882        4.13977481002776        7.68418319290493     
   5.65315417222031        2.49594468254174        1.94641046141653     
   3.45050886732843        4.03777149158838        1.59128647972116     
   1.65980286648709       6.732122518488873E-002   7.65492814991031     
   1.82241423488677        6.15883153762434        2.11779304786747     
   7.16522272521092       0.296896287913916        1.36794065466263     
   5.09424291859670       0.656894482051671        7.57845123750393     
   5.10122310359249        6.27872009838071        1.58090112621428     
   3.35276275406610       0.731169520339050        2.08617054227565     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.755441827983     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.401992614836957       6.833797264329838E-002 -0.347548952110483     
 -0.122732424533920       0.148233815857785      -0.406322468832296     
 -0.423225185815876       0.212742048721880       0.202357273974916     
  0.410229007264752      -0.266080979157909       0.171029490022194     
 -0.221372158535250      -0.555257194069063      -0.208218831167587     
 -0.844291756418953      -4.584780226537106E-002 -8.244075502559524E-003
  0.456581481845250      -0.669511579475588      -0.375823077559168     
 -0.330888126072627      -2.112190104854101E-002  0.402310379165081     
  0.565270729124594       0.759038334551822      -4.237697068807475E-002
  0.246871232931468      -3.757265118173130E-002 -0.346246150012598     
 -0.143795136021401      -0.583377651388525       0.116798751902989     
  0.854131605332690      -8.077812410851852E-002  0.203582997537604     
  0.318957880209467      -0.542633394421284       0.199974754961275     
 -0.280614935179815      -0.376422358108035       0.338975336314825     
  0.236519947622925       0.655297194435450      -0.593553569499011     
 -0.368371569243179      -0.936042911635148       0.248833717335866     
  9.164791533928711E-002 -0.300190953030539      -0.794593774359447     
 -0.298233978600111      -0.601490874233625       6.207161445827242E-002
  0.423778761251027       0.145690206675298      -1.047164330195804E-002
  7.100443086071145E-002  5.305567681494070E-002  0.151111084211248     
 -0.481476347869240       0.646310559908005       0.299593689889097     
  0.276662057322373       0.296181088799353      -0.132450807489535     
 -5.751635987740094E-002  0.221265940025709      -0.577689850832144     
 -0.349411567373189       0.246956406128183       0.316909400360879     
  1.010223108082136E-002  2.141572148111741E-002 -0.621130331464452     
  0.494932919652345      -6.292827902169383E-002 -0.720494554843741     
 -0.145774194471658      -0.306001052607239       0.207674594962309     
 -0.768699479621360       0.431005399010283      -9.770691616611801E-002
 -0.407411117063590       0.466647011168884      -6.451916725457460E-003
 -0.502628241179035       0.606513654956279       0.495588656607532     
  9.914648061838055E-002 -0.280968471882766       0.488090194482905     
 -0.625921313975930       0.132982105916766      -0.552175119287028     
  3.044988883699595E-002 -0.986931073400569       0.398743686281812     
 -0.138776724063762      -6.544984832064923E-002 -0.187371648600447     
  0.604179268289273      -0.116095920408238       0.208304793773801     
 -0.294375747397794       0.533763714448401      -9.191061436826457E-002
   1.42792821968613       0.173680840335656        1.20356088945024     
 -0.204746183426562       0.150267926036315       0.573671236251320     
 -6.474781150479474E-002  0.840447555363895      -0.350325602080872     
  0.857729349391922       1.845838317656231E-002  0.181992381070118     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.39916947340331        22.6149105119001       -4.45330507881102     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.67041458109180       2.274526763212989E-002   7.89439523233491     
**************************************************
     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
--------------------------------------------------
  3.794840777609651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86385822225205      -8.291855378046159E-002  0.113063814867056     
  4.868624266528036E-002   7.78683060171508       8.336487114243604E-002
 -3.983564704584512E-002 -4.338788068145638E-002   7.66754553597056     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33779797656634        2.75998067434831        3.80271299266748     
   3.45324724846267        2.65686273272995        3.77677962369503     
   7.39075717607968        6.57162086826775        3.85415230803094     
   7.10186442366381        2.38870537036805        7.70951630294221     
   3.41042088787801        6.56334869315486        3.83412439117985     
   3.10216659470826        2.48478972473140        7.52008816498788     
   7.12243341457811        6.33632171739827        7.66920740463761     
   3.19282946802966        6.40363362832321        7.60208327189056     
   1.30623229863993        4.59390788903865        5.64585116403723     
   5.30630098278950        4.53569318410174        5.71911935057344     
   1.30611192892416       0.634221607519858        5.60537765359374     
   5.26702108332934       0.598662454059089        5.64669913176087     
   1.36436537048999        4.59753091949271        1.84777697124114     
   5.33760323043787        4.56786570370970        1.83828884353876     
   1.33647990613360       0.650900886327671        1.81178610122664     
   5.21055346181910       0.667140684498892        1.82437984397580     
   1.52166630550763        4.15615070400873        3.76502391066561     
   1.16646878801575        2.64788559998781        5.99875502715080     
   7.26801525612651        4.64883107607885        5.41151788695896     
   4.98651569364749        4.74117830777911        3.81871626566890     
   5.58694477573336        2.59900969229888        5.24705407837747     
   3.37179817552565        4.30977906657278        5.82107429506079     
  0.879874617436332       0.994710072504103        3.68400349578322     
   1.50798135704349        6.53611492221686        5.36470746020759     
   7.25785578854781       0.469390200380225        6.01767726865299     
   5.47127937533353       0.394844380407353        3.75225019772171     
   5.11595608544366        6.48913303906221        6.09368050901959     
   3.37235181457400       0.790688590276321        5.38453456653745     
   1.17909871916848        5.03981958745311        7.60263506077450     
   1.07717248009900        2.63966065705716        1.50695350881998     
   7.29231965672774        4.73544861926030        2.20825196291051     
   5.71751643469820        4.28890832771059        7.63675977449044     
   5.52730399602882        2.61415345334141        2.14537467526261     
   3.34794632675028        4.31408842182761        1.62244547904655     
   1.57083707086952       0.382573329032222        7.61550242610127     
   1.65473525324547        6.53094259825718        2.32730100011262     
   7.22768826431553       0.328263471978574        1.66561553191723     
   4.99079565175385        1.00138642021101        7.53467686637831     
   5.10147972126984        6.48879544106070        1.58239437228671     
   3.31002901240467       0.958867815653880        2.12045480434991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.770009785876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.341046140832252      -0.371049202573914      -0.473778549552141     
  0.478510741242932       0.457995745429617      -0.131082873063942     
 -0.327870831362182       0.156054416149495      -0.156598788841049     
  0.464519372773814      -0.344207528148361      -0.224223700753348     
  0.611789939569497       2.959484345210322E-002 -0.236973239553526     
 -0.200444641348176       0.492524634843326       0.517335237676064     
 -0.237582933188642       0.619428627316043       9.038790139993233E-002
  0.686556343769848      -0.350467800420423       0.457025209012211     
  0.673491714905137      -0.599865517399509       0.208645591362203     
  0.413891021615410      -0.410368266477190      -0.465868700039324     
 -0.293255273123603        1.12654016262176       0.198029838046776     
  0.750982822989000        1.05612858274701      -0.173631678328916     
  0.376315169278302      -0.284471465104955       0.167968560915397     
 -0.519744386449963      -0.706441703903540       0.911198699141852     
 -0.436455680344603       0.996171980172089       0.442123099217434     
  0.905317083059510       0.142470353337801       0.298262381118293     
  0.554961318698309       0.693165061132126       9.347826868806108E-002
  4.069482279148779E-002 -0.401963693660264       3.598418256613312E-002
 -0.245255309709019       0.699960175295762       0.477824484556845     
  0.129685755333016       0.667235359026328      -0.809455532995497     
  -1.28246112127190      -0.238241586519343        1.52815486070186     
 -0.575443112662203       0.298425327060522       0.868171338854496     
   1.30117583055389      -0.897008031786896       0.333860762112391     
  0.263618948649223      -0.160026644793662       4.722916467244096E-002
 -0.228058196593100      -0.418320849726845       5.407340633428406E-002
  6.543198243714550E-002 -0.848278895781109       8.047260670918263E-002
 -0.180613350115012      -0.515006266675405      -0.307298530121145     
  -1.57613096904280      -9.920725038631978E-003  7.321003129798259E-004
  4.378188033028686E-002 -0.628719333115735      -0.406952568207648     
  0.282538773649199       0.113380846605749      -0.428424636504089     
  0.184205712938714       0.582983723239930      -0.292233578948998     
 -0.699962972139810       4.112667371489104E-002 -8.329009742144340E-002
 -6.578524835234385E-002 -0.227796729898989      -0.343690314212744     
 -0.312241970897099       0.100555218306004      -0.417761345001170     
  0.354198999588802      -0.132765371741788      -0.773195086159406     
 -0.216864179882817      -0.265946338259981      -0.469535790606404     
 -0.233522494438187      -3.310206961313671E-002 -0.522649003604221     
  0.122490579156133      -0.312922907641639       0.391268352776247     
 -0.371861809847010       0.344804175846944      -3.710773748251564E-002
 -0.356902980173304      -0.467251331013824      -0.448089161579253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.91490126465702        16.8271627696242        15.4021192314681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.76731001899218       -8.41253179816690        2.30210149244382     
**************************************************
     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
--------------------------------------------------
  3.770997717728568E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64798162319970       5.618385234147927E-003  6.254277593411413E-003
  4.923400544360937E-002   7.82429741758160       2.300509060928876E-002
 -4.112527901478264E-002 -4.479251201364465E-002   7.91577325609771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51023472770325        3.16513729423373        3.90520302812040     
   3.76331336023093        2.80825335420408        3.93735924679401     
   7.38097643463458        6.97188861689152        4.01096192977682     
   7.20242212316668        2.76762683812056        7.82922662633432     
   3.65968618450975        6.80502551115410        3.86487919640444     
   3.19774769695188        2.73645723650568        7.92246764800967     
   7.27889179501758        6.67322469050390       6.100184869470807E-002
   3.50999031331821        6.68369805579092       3.779433006964924E-002
   1.62884038609963        4.76621187029141        5.85790992410054     
   5.36600427048944        4.75377379243711        5.93831495829687     
   1.59457444647638       0.810751604580600        5.82120512720743     
   5.34021353944608       0.917563842596444        6.01697008456912     
   1.60213446191078        4.81385963037459        2.02447020789803     
   5.39468986140371        4.79259579925634        2.05629165009266     
   1.57616919714463       0.956183478480956        1.92177809442423     
   5.42813162316075       0.899930458614551        1.96351562182890     
   1.92586381389160        4.48195545143284        3.87858299643819     
   1.26888112170519        2.84081954492717        6.22557171012485     
   7.27630283709889        5.01410294530972        5.72642151582349     
   5.16858342186707        4.97257363355673        3.97938659790095     
   5.64578246210621        2.84660125250361        5.73953492411856     
   3.45199115941589        4.54068637991181        6.17187427469520     
   1.27119614312669        1.19648317450420        3.91372758639701     
   1.91802882412462        6.76239534788207        5.42356147336783     
   7.27886096241785       0.511340186862723        6.15254728557803     
   5.35680647736686       0.587016102135483        3.93160700055033     
   5.15999403331481        6.74298378297963        6.35494552010278     
   3.46233957800918        1.22219109824102        5.70179616031725     
   1.44392889173092        5.14424396479014        7.88701764794826     
   1.40380889033715        2.89700639953773        1.62529244884962     
   7.38536021465252        5.06707995793868        2.32454712442075     
   5.55552132471974        4.63356351511612       2.824996419117200E-002
   5.74995527401825        2.87119388076415        2.26270169353722     
   3.50470518867594        4.57723096873054        1.74305400152947     
   1.80808728120501       0.565093638706850        7.84616695455331     
   1.80974050179636        6.77181587333571        2.20032784325208     
   7.29877287389037       0.610583844678065        1.61057194611034     
   5.21694014987563        1.32348153203344       9.682934764880177E-002
   5.19883677295633        6.74154246859189        1.72706075736091     
   3.52097775585586        1.11487513141169        2.04365283394445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.196835317169     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.536196016783055      -0.567062940913784       0.404588624404514     
 -0.242564335599715       0.341935617872175      -0.163986190290891     
  0.740176349548618      -0.326071107620815       6.717361007287981E-002
 -0.716431821667329      -8.386092137739014E-002  0.474298131404063     
 -0.945085329889331      -0.135302371095091      -0.233549475721348     
  0.855721317184441       0.424474391307030      -0.304242612711590     
 -0.206918123982791      -0.151916486034840      -0.515810173461831     
 -0.488643733294850      -0.671934229046267       0.208420937908913     
 -0.622948950972515       0.917323712614482       0.147206749156892     
 -0.139488249930822       0.436638189147430       0.926111146088879     
 -0.633563165327466       0.738205847497547        1.06581883385832     
  0.266660621926892      -0.616591960389399       0.117316490215132     
   1.04018409910958       0.715017833427222       -1.18275815224865     
  0.529900480386919       6.380811874694631E-002  -1.26353257844711     
 -0.208222511199415       -1.11612180350266       7.759296288996356E-002
 -0.343727228923286       0.155294057649474      -0.613571208007869     
 -0.190291865651977      -0.278677865599134        1.34228506456516     
  0.224581970015480      -0.412396825790718      -0.325908180897797     
  0.792070555115191       0.325442671444773      -0.382127610703460     
  3.952131872204973E-002  5.329025218548719E-002 -6.607423292234049E-002
  0.321026803854649      -0.157841977314032      -0.581604817459584     
  0.677240339036147      -0.155898410395849      -0.134551915725208     
  0.111318788368949      -2.272216007119367E-002 -0.569499908271148     
 -0.589686318600872      -0.261431198148741       0.610430322324479     
  0.116095309457437       0.197803473309211      -0.208383715038642     
   1.09105503568598       0.128330515703703       0.631131554633359     
  0.191580304089587       0.282583628749019      -0.909291664116115     
 -0.141167234289070      -0.112346686909444       0.139236049214935     
 -0.335959062767499      -0.389152748412892      -0.217293986723434     
 -0.586050434876276      -0.392462763887031      -6.297817253365162E-002
 -0.735887937850183       0.252791056348014      -0.151734074369078     
  0.889524653028023      -0.407725266908247       0.316446835544735     
 -8.984215771443171E-002 -0.370955552253440       0.481564376850849     
 -1.789211397497808E-002 -0.150034450685806       0.180779521462309     
 -0.251948460977563       0.408703702678009      -0.173464371427151     
  7.098522814984194E-002  0.353286550051473       0.490909787387944     
  0.314574644192520       0.595456997914804        1.03436097201802     
  2.693090688049729E-002 -0.383781229249220       -1.71070421842352     
  0.300498793081415       0.359488112179539       0.296251337098423     
 -0.581123412786201       0.413810523724144       0.765978305472943     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.4983759117865       -3.07251148617148       -27.4960444339988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.265261822704945       -6.99855031137882        7.27384154132514     
**************************************************
     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
--------------------------------------------------
  3.770997717728568E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85633226610399       1.055876112070823E-002  0.116452957205555     
  4.970480717614621E-002   7.88947487369619       1.143708749046733E-002
 -3.960056174673706E-002 -4.313183230067534E-002   7.62229643446092     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.103282358124932        2.97703115312253        3.63343128778066     
   4.03360614372003        3.06786511606921        3.53923867327795     
  0.156710290561737        6.93520930484093        3.59040420065453     
   7.66021512493446        2.68962902661446        7.60431323643995     
   3.95692027287761        7.12255883394837        3.75915980063309     
   3.73685555628065        2.81181804814235        7.44453516439443     
   7.57623430942164        6.88764912863773        7.54704068037064     
   3.81367039156046        6.72728841789450        7.54827222930903     
   1.91651002250428        4.96371696860235        5.56533750545772     
   5.78610358610484        4.88512532171439        5.52095479924381     
   1.84145897346460        1.07365801061482        5.52763591049434     
   5.81419870831082       0.971682381450664        5.53652494326954     
   1.89946857883987        4.93523602465347        1.74060890439602     
   5.90268895294936        4.86702286054957        1.76592906815164     
   1.88217429872362       0.954933323624099        1.72555795302983     
   5.83617012770244       0.968671530143160        1.75596191080630     
   2.05291318614538        4.55072566489334        3.64212658708397     
   1.53711890008685        2.94712500766103        5.88616308577137     
   7.67026473380301        5.20041014782831        5.38555222220548     
   5.52197201240964        5.10742633044989        3.63899286073714     
   5.95208405571412        2.89875971551241        5.28622758251519     
   3.81556360387143        4.64696234898387        5.82313647504634     
   1.53361256694850        1.14232952938621        3.54409996059381     
   1.98394626134138        6.88976476806970        5.21979595302694     
   7.74106483110546       0.893127548108571        5.89488937849354     
   6.13643020380712       0.629104723878551        3.69390676693624     
   5.53702869571691        6.90867613419508        5.80811532126823     
   3.73885635144547        1.31677996377229        5.25558514664830     
   1.77409464757431        5.42906317500497        7.50787511215894     
   1.66994219481712        2.92520364954571        1.48318203975053     
   7.83148682660128        5.12322501974254        2.04556832967171     
   6.08856098048855        4.56667475989596        7.56243325086490     
   6.03857740743125        2.85807698401909        2.01407577851982     
   3.95336017785641        4.57038216654432        1.46364042369377     
   2.06664691623615       0.743098068291129        7.43103912359705     
   2.31794488363160        6.80181321805392        2.05379779181042     
   7.78069760018961       0.744411787533611        1.51897077048013     
   5.47468159869681        1.12778395735499        7.37977361142448     
   5.64733451114410        6.89253416391235        1.56146789198476     
   3.86040472227849        1.27032954781583        1.97567739367747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.518733244629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.939760393492040       0.903415604231891      -1.879637844352155E-002
 -0.124568462761842       0.110627418812690       0.700123154689426     
 -0.363028233484945      -0.512702899146966       0.252891711426999     
 -0.111391667673358       0.674205972200062      -0.156072117715047     
  0.301365247638140      -0.149554056383199      -0.357788662055086     
 -0.279274024522170      -1.304383631470588E-004 -0.361288821214091     
  0.308219327533161      -0.968067668623930      -0.907854300262131     
 -0.226520936210553       0.119164599717776       6.930607895563386E-002
  -1.15019975517632      -0.577924447250018      -6.644371922898773E-002
 -3.569309855761012E-002 -5.028519565194989E-002   1.14632979887982     
 -0.317928465500215       -1.54071048027763       0.243232871908296     
 -0.591634938965188       0.320918310863302      -0.235982564557697     
  0.507538933980772      -0.482855872457919      -0.465035085547137     
 -0.501940515569607       0.296842800178453       0.357839993489553     
  0.678183642317296       0.143179113733381       -1.09202991943276     
 -0.579838138862348      -0.519353817277886       0.266244454647974     
  0.142519902918364       1.533062761569893E-002  0.588176285987666     
  0.473228508919319       0.855057281765372      -0.413406981604254     
  0.991037385978306      -0.110814765754575      -7.869845259067473E-002
 -5.894178549850709E-002  0.207900370992053      -1.658524325626736E-003
  0.519496625573953       0.373062524770956      -7.587167832468780E-002
  0.303441869586015       0.320323158925599      -1.081046696814760E-002
  0.333228827924153       4.317216408471241E-002   1.05266513911291     
  0.753751483076755       0.561010705322890      -5.371671396917140E-002
  0.238386456206252      -0.546053108057460       5.394708572526817E-002
 -0.414270232797370       0.330940801972211      -0.452507372267318     
  9.672724647910148E-002 -0.621626384865488       0.113585786893532     
  0.393825562427001      -0.458907739828754      -0.309165800310134     
 -0.658184096913442      -0.774137236828822      -0.873832441763847     
 -8.709184272008948E-002  0.265301447314608      -0.198060035183445     
 -2.482343147777893E-002  0.393674061679203       0.118021678292733     
  7.727899401873238E-002  0.382955480881026       -1.20424831438279     
  0.478281566257623       0.297970408244757       0.299469137282057     
 -0.657160893350982       0.433791969105970       0.298845802995533     
  0.597030226607290      -0.302676941308492       0.393269615811718     
 -0.280783826151120       0.996369092826561       0.304545555107380     
  4.673038728213660E-003 -0.167789526776379       8.120303740406684E-002
  0.241830029443422       0.238086258029369        1.25394111548348     
  3.198419766177671E-003  6.806462732772782E-002 -0.315454860930528     
 -4.516203164839094E-002 -0.567397998694973       5.612199583520710E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.17562708222697       -6.07806299469029        23.4134136571165     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.93029677600250       0.795314098031044       -2.52865662486701     
**************************************************
     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
--------------------------------------------------
  3.770997717728568E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81295387795218      -4.022480275401569E-002 -9.534351388020945E-002
  4.896280810735058E-002   7.77243306978548       1.216265944300091E-002
 -4.059816919552852E-002 -4.421839863486438E-002   7.81431542019446     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60903553281757        3.42417882231823        2.09255789116624     
   3.78233513235295        3.40292896402467        1.98011116346396     
   7.81798605559015        7.24227819797444        2.02445229494367     
   7.49085465639558        3.19847235959947        5.95131185034956     
   3.89490087729398        7.40244170242598        2.10694381469677     
   3.58428736116888        3.20305033070427        5.95137383476687     
   7.37923185673653        7.10811802993596        5.81853997784163     
   3.53907234877314        7.01756244339592        5.99045075808195     
   1.73652014772014        5.29148783167444        4.07536365114208     
   5.64069996319527        5.24889528418783        3.98047551687307     
   1.68747617489506        1.39048654312504        3.97825918176693     
   5.61594072760331        1.39452674620963        3.98329470421981     
   1.72347888780068        5.30963112424983       0.154483112198865     
   5.63624226516839        5.31349219629903       9.539005147955645E-002
   1.70320166781050        1.37469900861423       0.105875382663078     
   5.69011005593303        1.34475279651032       2.669506481304454E-002
   1.93973820577958        5.05084956597997        2.10198346306126     
   1.37357608653451        3.38590069006777        4.22853833698426     
   7.64153642989808        5.56399838685339        3.67989377088472     
   5.24755544288234        5.42363612812175        2.07463589845960     
   5.91263952507221        3.29536778004915        3.74561439758835     
   3.71046526813773        5.01824494564849        4.38788641254415     
   1.46181533324259        1.46847703343603        1.98312262095503     
   2.13336846619009        7.20895622373616        3.83169734442846     
   7.55478897176288        1.09293494621899        4.23059860213324     
   5.89213241030837        1.15253609080034        2.00012128598829     
   5.46643294715528        7.26322466565141        4.23272753655788     
   3.66677676136526        1.79734893455144        3.85039091339377     
   1.45799700998818        5.50552362183985        6.08145808682140     
   1.54758402197895        3.27530008638265        7.69701184980509     
   7.53117371572762        5.43852515739527       0.471647936284230     
   5.96635594645832        5.04850698892712        5.96665378821243     
   5.85509299752619        3.38921207646750       0.192525984874477     
   3.60947497023940        4.92070467553793        7.69174954794130     
   2.20758120854143        1.09841968150161        5.94168452286278     
   1.93645076019500        7.22088883826434       0.395301293832157     
   7.54452001347024        1.15767038802227        7.53426474451910     
   5.41046495956066        1.68935788903734        5.93593422790382     
   5.42706957786252        7.17217956504027        7.63364127236223     
   3.76951716924268        1.48762303243339       0.419383123511142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.532516408843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.327011123956977       0.219383843365119      -0.961714833660825     
 -0.114896921409869       0.108032310202811      -2.274370705577237E-002
 -0.116561999818408       0.133087113582033      -0.324475855301861     
  7.890829203863978E-002 -0.137252731512421       0.390145233364156     
 -0.596128733024474       5.161125936619262E-002 -0.432483874213832     
 -0.113371284680237       3.181143937833438E-002  0.187910268797099     
  0.296516732970932      -0.139912750520298       0.781225215074085     
  0.689029465836947      -0.419799689314087       0.330740894806429     
  0.388181201041527      -0.240759705535066      -0.303349778365975     
 -0.121178655112622       0.105035581811401       0.430174043692623     
  0.970936156751786       9.694429037619558E-002  0.589356719383735     
 -0.121755589444973       0.226489209153933       0.114434775427880     
 -8.648490810349152E-002 -0.542764028888836       0.326643543184634     
 -0.268810643092859      -0.747520198005214       2.833235912211233E-002
   1.10556842105159      -0.263783374085369      -0.353968890221294     
 -0.353975589252992       0.897675707723761       0.527577175850915     
  0.206767632653760      -0.296969030873939       0.439065193126221     
 -1.962427197466525E-002 -0.919670976528695       0.100249023557835     
 -0.878590804948107      -0.161481186401679       0.121422464728209     
  0.360769796771623       0.108524109982454      -0.265876662947885     
  6.921537414400329E-002  0.657248042245273       4.578804486135254E-002
 -4.868446031818978E-003  2.640605829669631E-002 -0.204177126467563     
 -0.272032074423565       0.983744938191874        1.19917950059211     
 -0.348696507472882       0.317924149716777      -7.537248051532529E-002
  0.790616054032077       0.178923457096273      -0.124466743259765     
  0.230235581656920      -0.131363233877763       0.517188287261409     
 -0.675313409152158      -0.972379987352581      -4.438131621968455E-002
 -0.225474788244041      -0.328263799653412       -1.08053631409006     
 -0.310450566081082       0.235546551761890       -1.27345720278050     
 -0.225061281698749       0.113286422665197      -3.176939600625857E-002
  0.776050556972808       0.103824771287828      -0.117832953614325     
 -8.470902310776984E-002  0.299947718081700      -0.442968852071752     
 -3.666378609501450E-002 -0.922897674297563       0.767131036314259     
  0.322838516986496       0.677786208751306      -7.554220641518537E-002
  -1.70055980537522        1.04684708183688       0.222939453523694     
  0.184122986701395      -0.178307675603658      -2.246971304196186E-002
  0.219397439962100      -0.383144741569039      -0.299312722452831     
  0.208232843858715      -0.392343637925832      -0.578308424719226     
  5.963706081043053E-002  5.833882085715463E-002 -0.121893502279516     
 -0.611347946673621       0.502161138111567       3.295674275468603E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.10084099305239        4.12605389348503       -27.3934411099465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.46192338992524       -7.76000172623034        18.9141390385152     
**************************************************
     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
--------------------------------------------------
  3.770997717728568E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87135116511575      -4.406329257053568E-002 -0.108566687308867     
  4.977266774068132E-002   7.83345010273297      -7.020455547356941E-002
 -4.007020388016873E-002 -4.364335347292347E-002   7.71269291881268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71041868679161        3.57683036056796        1.91118008721503     
   3.76144227944235        3.39007074317172        1.88897319399159     
  6.885270275914754E-002   7.47543295593338        2.04424138329289     
   7.55583358695957        3.22604227139106        5.77667019382220     
   3.84943960619688        7.41629582659338        1.88387937458764     
   3.53795471855779        3.16287286137454        5.81313888851225     
   7.51430947622959        7.11046833526009        5.68340823850707     
   3.66932713608688        7.03970263359226        5.76069932229257     
   1.73279427751761        5.27886462957315        3.88598005510036     
   5.59543960971867        5.25807002597149        3.86079490356668     
   1.77965721568830        1.43919018732148        4.00352289308002     
   5.73992700180230        1.38465056470845        3.83047535887339     
   1.78433463918810        5.34174680781652       5.032597595466339E-002
   5.72493472832554        5.30340309796432       3.977918705366389E-002
   1.76751164515877        1.44478176675119       9.317034644201687E-002
   5.73527653387418        1.37542219303228       5.330535036189287E-002
   1.93603076236004        4.97226110681087        1.96893405098891     
   1.52980736132836        3.40755364075483        4.26771968340169     
   7.68819546682737        5.57035687787789        3.51183373465273     
   5.43570677847268        5.47962405316138        1.93779713344875     
   5.96783537749615        3.29699742920935        3.69490705775185     
   3.70313876901145        4.96553976217992        4.13022045972733     
   1.48307304004194        1.76860618203377        1.99812485213737     
   2.05335493228745        7.26283657209402        3.50799212009327     
   7.57681833606809       0.986807395342915        4.13690522755379     
   5.93382085405857        1.07520067687623        1.88588034585349     
   5.24722018113210        7.29016119363285        4.08673858382772     
   3.82289118019153        1.57229593883232        3.50180141991386     
   1.53810510127476        5.62067508780020        5.82606557176566     
   1.48521213659913        3.33253961241106        7.46609856740039     
   7.66894670609720        5.59765423180820       0.122894342410133     
   5.86520093031598        5.03825476382304        5.83128736850485     
   5.97497160629149        3.38917434319819       0.330488654778873     
   3.65628453616203        4.98182168437338        7.35667753652750     
   1.96627333622412        1.19919128605630        5.82271252100193     
   2.11637587338162        7.29445908730587       0.294099934582718     
   7.64012185181943        1.03282043715035        7.38791256919510     
   5.43967190152646        1.58806557273004        5.87075839107173     
   5.35856362946784        7.26861735334043        7.43324551900034     
   3.68407918209725        1.74305205243288       0.242258983814960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.578417260709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154770148931864      -5.624124488647154E-002 -0.160392623102663     
  0.477477275269935       0.299090790782669       0.503227355389032     
 -0.262443237686380      -0.489190030763142      -0.730710281861748     
 -0.531266544869495      -0.440534556674788       0.399916964665465     
  0.610701511590275       2.918357124899789E-002  4.503389645721395E-002
  0.750298681529687       0.403066636364803      -7.239963959328492E-002
 -0.312446592481760      -0.108825589138977       0.634642007805475     
 -0.350780159163806       4.474715056599034E-002  0.455826963076362     
  0.647135731855822       0.766211527514694       0.347111718330986     
  0.588898450076062       0.306856371174860      -6.120361041115373E-002
 -6.665016516249121E-002 -0.455361580097557       -1.58920956505524     
  -1.27381783799324      -0.370205685415458       0.570602064411970     
 -0.289867397828025      -5.367237515850101E-002 -0.738566720971469     
 -0.609392900022089       0.683497850056584      -0.547716312663502     
 -0.555072267559339      -0.272872468853093      -0.637491443546308     
 -0.336726894818540       0.223644170358903       -1.02041616344797     
  0.174471373198398       0.141331340240640       2.080814225135888E-002
 -0.593854124142185       -1.04928235603963      -0.241609125716245     
 -0.664987531539725      -2.192324980283582E-002  0.196437734070829     
 -0.299026028536867      -9.117601146209436E-003  3.302213925905112E-003
  0.379546323127034       0.494917644193517      -0.330487728201334     
 -0.216090769837192       1.559141771046182E-002 -6.575848047590403E-002
 -4.550860723247505E-002 -0.403912518484848       0.374117116319012     
 -0.187899593138164       0.563764197983480       0.502882598492873     
   1.32862114045428       0.377041943861859      -0.224297198032425     
  0.366210846464674       0.215627505821917        1.10008520982847     
   1.23363696513784      -0.993875317119121      -0.397726829606532     
  -1.40267662462443       0.686505285522973       0.264071664806061     
 -0.301492614337179       9.147919372862279E-002 -0.404135544432715     
 -0.148603488512855       0.366413043810788       4.810950975057591E-002
  0.413593081114701       2.376830204972437E-002  0.600855127637890     
  0.405438704697552       0.164728410816389      -0.601331862077053     
  0.151123652163246      -0.726942337094135      -0.136079476862960     
  0.370848950355177       0.225002868343903       0.980452874575173     
  0.339496868592972      -0.451700737959307       0.714688248945148     
 -0.406617270863298       5.259958734736128E-002  0.187453246928302     
  0.168426091011529       0.198448405174141       0.523864347504471     
  6.845056091569555E-002  0.423812969587309      -0.735178905121059     
  8.263704885296096E-002 -0.634401610040549       3.909854229499648E-002
  0.450296451769405      -0.259638401209345       0.182497276711184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.35925850536149       -10.4316359594155       -5.21377111285341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.00843941341820       0.827543786972657        25.0517135280407     
**************************************************
     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
--------------------------------------------------
  3.770997717728568E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91881348241695       4.161195988723986E-002  8.701979801241493E-002
  4.992391552935975E-002   7.99468765160263       9.759266545194034E-002
 -3.924493820970889E-002 -4.274449701937477E-002   7.55384619291942     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84838819309892        3.71729883377681        2.02479044482422     
   4.02090018282602        3.54911009021737        2.10426241963381     
   7.85007348918866        7.64163699611358        2.09973435611058     
   7.54080181051484        3.13681501342804        5.74927217220664     
   3.94190188796221        7.59104127660529        2.00553010980901     
   3.46276243323135        3.36363789375571        5.81015118206800     
   7.64628459377721        7.40413355757746        5.94501028676932     
   3.69880109264926        7.28241424740491        5.77691703349230     
   1.80605880676395        5.50123904442474        3.86536259027636     
   5.81994104703806        5.44399724284229        3.94938607052215     
   1.76036790053101        1.44082605885421        3.82643862286519     
   5.70169601355849        1.46966606765249        3.85507455350316     
   1.87044530026549        5.45482448385275       9.038145420812908E-002
   5.83265229839176        5.49253911365099       0.181782026015940     
   1.75200948681797        1.53432782853943       0.117091908435735     
   5.67939926940620        1.51836115885416       0.118977194028498     
   2.11918616104885        5.16934600349313        2.02938616684045     
   1.54995615389284        3.43191906384003        4.22976529381068     
   7.75406456880812        5.71459699194653        3.73575814533145     
   5.46788717484390        5.75640418827442        2.04791156836449     
   6.08815100741831        3.53451631902124        3.75382292748511     
   3.86077674499662        5.15573475681368        4.20889084463319     
   1.41962189192230        1.75198725443555        2.02621149001258     
   2.17501321138448        7.49491851371585        3.68376210970801     
   7.72761520947320        1.22549561841794        4.32299933781288     
   5.98450388411179        1.32823094042701        2.02271062556096     
   5.45149692827389        7.46892756685498        4.16869648173977     
   3.78717184302602        1.66401104601517        3.58770227194181     
   1.58022249742142        5.63920226431015        5.75359171943744     
   1.54016204640583        3.42561562088889        7.37473824995367     
   7.79082679812457        5.85947088043522       0.509375714564051     
   6.10154786281255        5.31278860005173        5.86112784226151     
   6.02240127064038        3.60740570684041       0.519347951615989     
   3.75960177809889        5.19198311395187        7.37812771850575     
   2.13109008765090        1.20074138128990        5.69779387439788     
   2.12677904152445        7.41895174952006       0.404162303759769     
   7.70196841355859        1.12443703078569        7.52860780312498     
   5.40867369080905        1.67204606682001        5.78385414472530     
   5.50988152269672        7.46635515335258        7.45258455001353     
   3.71646697270528        1.80995280542278       0.383095203983270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.583478145265     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.321666513848203       0.405968888517516       9.312632858390123E-002
 -0.350598110956978       0.428066686309453      -0.146549766068133     
  0.433506307349575      -0.419425032178837       0.376190099023083     
  0.357155778313823        1.31718691797681       0.721908346428581     
 -0.408235714682369       0.116978547569385       1.525394842932189E-002
  0.390815997533646       0.129356683415743      -0.219939421773548     
 -0.219624891502126       -1.07974422461214      -0.288114713850203     
  0.161407380685624      -0.188069175969274       0.302873636256639     
  0.535466346935257      -0.785912468986877       0.671902713920757     
 -0.330523722308946        1.07955761613677       0.678161773261553     
  0.711121800060368       0.155415189121703       0.740927140441676     
  5.096349399330978E-002 -0.303714682063771        1.20514418390193     
 -0.358150584654709       0.276180550902294       0.610691008849414     
 -0.811221244459938       0.947227376590405      -0.637331648074093     
  0.914800417734551       -1.01557205270762      -5.276217351333685E-002
  0.489382393718768       2.407949244002010E-002  1.902658362171451E-002
 -0.240881653013669      -8.359043471607364E-002 -0.274578740088538     
 -0.169530260844094      -0.117901840649156      -0.647379539056837     
  0.212181282637449       0.538459999441255      -0.742395297754553     
  0.308957514039025      -0.422573635152883       0.135507856286820     
 -0.150024175568652       -1.01655738264422      -0.463999688340566     
 -0.550212670752654       3.707088267621322E-002 -0.141455460078245     
 -4.034594648839009E-002 -0.357164344246550       -1.05148719148421     
 -0.628591659481842      -0.341376461185591      -0.262672188010729     
 -0.379660696883473      -0.322807525340518      -0.593300876231597     
 -4.875255520550152E-002 -0.320700168888065      -0.514017982329197     
  0.618346766609296       0.207151027314884      -0.306033632193590     
 -0.417317977304178       0.437664395814199      -0.402472729782620     
  1.488646187607750E-002  0.840063116130291       0.118754585720445     
 -0.722244130287736       6.179049581040921E-002 -6.023277874668966E-002
  0.216415464442755      -0.320759803036360      -1.181845750271636E-002
  0.308551077590827      -0.375807317976852       4.381524098135668E-002
  0.134627444286559       -1.44186625720570      -0.346485211604663     
  0.404426451408028      -0.162014230028062       0.203994093881097     
 -0.684448610045353       0.104340866925981        1.14175164494390     
 -0.220750412301099       0.689734409897144       6.710005794477934E-002
 -0.563895331717432       0.560235596475314      -0.502578049983224     
  0.389700395168798       0.414371663921989       3.733555768507074E-003
 -2.207981007487528E-003  0.315050039698926       0.373751041746282     
  0.322788765693420      -1.216463150365417E-002  0.147531402121293     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7601326323701       -33.4178535412275        11.8223442547295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.790744109164362       -12.2625007004115        1.41445201339644     
**************************************************
     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
--------------------------------------------------
  3.755617181810857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87953468704074       9.782604203153090E-002  0.116075290833331     
  4.969918125284277E-002   7.99710594020412       0.144104965399237     
 -3.949874723915699E-002 -4.302093876697267E-002   7.60269922870669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86312233090363        3.71587530521901        2.08350163488305     
   4.08958754185275        3.57647022422800        2.09569440029652     
   7.83609675756769        7.60750380471153        2.18872128402634     
   7.59360839953463        3.24469903486036        5.84672219959030     
   3.85320872559014        7.72425332336261        2.08675120104612     
   3.45194512694912        3.44528724704304        5.87349255796585     
   7.60787162733200        7.39930544189251        5.94725860378088     
   3.60341131726401        7.36587767558731        5.86026281539061     
   1.81413222658108        5.39097001870963        3.91544613721550     
   5.75558432549818        5.53840919875972        4.07603115542527     
   1.79087053652544        1.44054868399885        3.85220541982094     
   5.66907180113391        1.49085935892131        3.99650372128468     
   1.81117749753130        5.51687333859283       0.177186094419134     
   5.71787341568683        5.50335492249743        7.76160076718822     
   1.81574334227729        1.47913194392348       0.109752012392154     
   5.74852988918507        1.54062412409373       0.134627545547586     
   2.02761447911623        5.11470554220110        2.02449400188585     
   1.47890346284817        3.44565329390233        4.08739851976933     
   7.71628164697752        5.79668563285123        3.81195099821114     
   5.58247434659915        5.64041451960736        2.14833412353891     
   6.01122382954343        3.53959656857741        3.69267170847917     
   3.72901756842192        5.17789422941464        4.16758099006034     
   1.50215394723716        1.57569815635303        1.92033841653457     
   2.01682968858446        7.42290582243390        3.69382228167517     
   7.72047198399446        1.20774146977748        4.20597738269013     
   5.89036921565207        1.16047328864420        2.11299901570169     
   5.56405103869433        7.49536625140873        4.32109986788325     
   3.69765319181198        1.72262396368452        3.64225565160222     
   1.67515170843150        5.83490031352550        5.87036366270273     
   1.33024967191306        3.49076336943661        7.42991686939826     
   7.71811269845493        5.81612907492308       0.454292375229258     
   6.08193869100195        5.28609536953808        5.93553505074121     
   6.15166328570038        3.47466940172784       0.315801740556569     
   3.78008319959893        5.18453812413079        7.54426221878694     
   2.07477730956876        1.21018105106452        5.71314809696598     
   2.21634205670332        7.48426273826926       0.416916220074739     
   7.54797393308898        1.20928684825807        7.31400638852840     
   5.35021178447172        1.83191079263307        5.82435041789439     
   5.33534376003500        7.48425476250846        7.61712960353211     
   3.72584430813388        1.86623013850996       0.431322038645676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.580769061635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.328128737828830       0.245086677312825      -0.238595979821709     
 -0.131612754754915       0.565851343270690       2.044826554712789E-002
 -2.344914569088334E-002 -0.228143147347323       0.423763827827883     
 -0.748379341764062       0.268801194076977       0.104525180023365     
  0.543340408883259      -0.514269244394491       0.101747962541351     
  0.459510604185824      -9.733343058261665E-002 -0.176026756649516     
 -0.325342994518281      -0.427148831853304      -0.430148117936303     
  0.713449056353319      -0.412897649022379       0.277349373963957     
 -0.449613113907296        1.01091337843906      -1.303829797679847E-002
  6.602422695540400E-002 -0.632434208098197      -0.843917618177924     
 -0.588456638832807      -0.212983787098770      -0.505426992590545     
  0.433290231063272       8.088484687007080E-002 -0.221919679262657     
  0.325200153775755      -0.392012263955449      -0.337566981682685     
  0.451628011278419      -0.509458180801690       0.730122347459084     
 -0.508775761253890       0.196838097697366       -1.08684881122523     
  -1.24083476395891      -0.307038585500685      -0.408593178771980     
 -0.106899418771257       7.349548717947170E-002  0.306296150259971     
  0.232733104519639      -0.382158166599172       0.358199965140684     
  0.344169744386980       7.029049071863248E-002 -0.184668539591115     
 -0.475066485811320       0.637419726135663      -0.683445666074167     
 -9.457045211976242E-002 -0.560262761304806       0.304318171773334     
  0.760169411739837      -0.124793229674006       0.552508345134576     
 -0.558845414308804       0.413757712950520       0.403158886275994     
  0.287645196225272       0.135907328288619      -3.448435266036802E-002
 -0.422964976777119       0.290675640566561       6.116513976576694E-002
  0.405319337576345       0.391714579960564      -0.831154314992806     
 -0.504388608295623       0.115101752206700       0.200551514007713     
  0.316315756054142       9.947729022447128E-003 -0.187561618877502     
 -0.135823854404237      -0.619904785641246      -0.349866442768989     
  0.836027232805241      -0.673280674105813      -0.192520119799569     
  0.458285024457728       0.823526953031231       0.380237497974837     
 -0.487563382656553       0.135142619274221      -0.334874658489734     
 -0.445001120758333       0.172079140320787       0.804727131966638     
 -0.330519245846799      -0.359153224543011      -3.069854020047506E-002
 -0.279124940108335       0.602755993291207        1.25231890373407     
 -0.539883850492638       0.164752330968399       6.046638286762055E-002
   1.25719714426575      -0.226049659770545       0.939267649375627     
  0.190787096143489      -8.780388518092003E-002  0.141275531470236     
  0.311463062844862       0.424300556235930      -0.104158111728737     
  0.330538355230706      -5.878996679641076E-002 -0.223991459592550     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1458282137820       -37.6593268806447        3.27654284000561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.321282050923818       -15.9021820772201      -0.453322247968788     
**************************************************
     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
--------------------------------------------------
  3.755617181810857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90743418921611       0.162137516590528       2.754903705935972E-002
  4.921811864089316E-002   7.79849520211254      -5.458729010111601E-003
 -4.032241008634608E-002 -4.391804947035761E-002   7.76123744399650     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75921730200779        3.72090425820025        1.98035898002046     
   3.79261340052716        3.53907759108644        1.93771636319556     
  0.148462522360663        7.45052749185003        1.86535425592822     
   7.62908577406766        3.26449393104267        5.79121685195743     
   3.95158658949974        7.54517413954782        1.90810075007997     
   3.59201344814522        3.18466669347714        5.73864235152094     
   7.49697875313495        7.36215471111167        5.82776592341065     
   3.63199079012344        6.97582888028516        5.74321019590848     
   1.71971315289502        5.36911307641362        3.84030899186861     
   5.73505397495516        5.38321594442709        3.93855937106140     
   1.88424152149636        1.42415268434711        3.81062461009761     
   5.74095887484400        1.47418615579547        3.86833645300844     
   1.71180563205785        5.30865049761758        7.71210303901238     
   5.70945539805541        5.36069791594033        7.75694131246269     
   1.80560212028684        1.36427469516463        7.67925735130530     
   5.69991249221289        1.58049414046008        7.75732332950408     
   1.96843949245296        4.99482952083364        1.92077714809151     
   1.46418525248451        3.37505095333192        4.14808451477443     
   7.73153783928204        5.63768061301025        3.65072948744224     
   5.47155725426038        5.56849875556815        1.93516094202935     
   6.03143553555650        3.38921982328569        3.74649099413151     
   3.68628435404635        4.95629110186372        4.07049357398318     
   1.61408719642083        1.65362267987613        1.99104588760152     
   2.08522060758935        7.34793877681730        3.46906857506205     
   7.71432247146996        1.31513751192724        4.08189288715826     
   5.99938076963852        1.22868517289599        1.96297821769717     
   5.33154879280103        7.39736517336906        4.22706532649731     
   3.85729716759697        1.69926282881391        3.64113348897404     
   1.55011572278006        5.70593288199400        5.73242064437497     
   1.46300254959294        3.34150950873477        7.45008107083951     
   7.78433667954269        5.76265981425019       0.262490926172839     
   5.98686195588719        5.23692190637538        5.76823001591613     
   6.08899681386541        3.49091512149898       0.144759037348296     
   3.67357064541666        5.07586311298799        7.40253735796351     
   2.02154630381836        1.15617435443769        5.77993282941507     
   2.14535663718705        7.29669066543555       0.175918277399768     
   7.68513466591695        1.29981045436782        7.52658150975744     
   5.51734358039746        1.69337047313197        5.84491187649237     
   5.49365482544899        7.37198963584382        7.52127315594406     
   3.66736081599523        1.80806845539306       0.306368534869607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.393273862544     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.308685630198974      -0.285356231969478      -7.533291062714384E-002
  0.311490225631271       0.115992311344182       0.151856469041801     
 -0.478480932929396      -0.360344428268548       0.232942972676611     
 -0.134910356257306       0.265092090823991       0.140156270453880     
  0.255917550877284      -0.146958271272213      -0.469332992760376     
 -0.186715957701788       0.404547584461966       0.263704723256877     
 -0.111524130199006      -0.210427879360336      -0.156423468786534     
  2.308919273622272E-003  0.441005553242833       0.898584012202368     
  0.636328914197645      -0.814336267840489       0.157751106526032     
 -0.337898738415885      -0.158424153272105       -1.07542753823039     
  -1.19976925564677       0.284225044356161        1.36566762385470     
  0.497050215135726       4.618136584549362E-002  0.400273237502251     
  0.739460634019091      -0.256193296530769      -0.410073738879086     
  6.232425040264045E-003  0.805023782308911      -0.278055363414707     
  -1.04771789560163       0.867826856921398       0.371843143494941     
 -0.218075367070801       -1.36699124965487       0.457783830239306     
 -0.322788895000528       0.298065264942303      -6.608741773264915E-002
  0.462314612291995      -2.445664147831974E-002 -0.279747288299663     
 -0.908875532532833       0.667088045326547      -0.439365586105669     
 -0.136065217164804      -0.211218719713245      -8.496302625959478E-003
  6.972549958164993E-002   1.05562857195929      -0.530965456932786     
  0.567886850148478       0.465388451360890       0.343606333586790     
 -0.411308593245640       0.576713637688900       -1.70291727737727     
  0.306747974841543      -0.962387103421017       0.151372618311728     
  0.311078893259259      -0.574350024187685       0.371547779501326     
 -0.171671830101265       0.243568007233997      -0.329148961709189     
   1.05549375384194       -1.13137355219354       -1.07604053579931     
  -1.25717337360059       0.565858449666454      -0.505532651780255     
 -0.369813849269968      -4.838442417577789E-002  0.171623289149272     
  0.136897243050519       0.194373744729364      -8.682133595796292E-002
 -0.743583673794837       4.880485225370451E-002  4.439215738857216E-002
  9.241931180648542E-002 -0.138564987193223        1.32815744256222     
 -0.257325518003323       0.160840146912161       0.472537997697735     
  0.518498998895500      -0.378372587676977       0.222419265950219     
  0.267677837547281       7.945936670990650E-002 -0.146656741931407     
 -5.690934619170814E-002 -0.264603761446599       0.651365703975970     
  0.353221156130850      -0.332697903858261       1.557171236909591E-003
  0.128310662014293       0.462730657900846      -0.170185622934835     
 -0.271453024866864      -0.300070233880914      -7.121082622607990E-002
   1.60126066318905      -7.142474978714562E-002 -0.328320342067833     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1322714901655       -13.6952649602052       -25.0452868311061     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.21729272077965      -0.755929405058427        7.46951872499926     
**************************************************
     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
--------------------------------------------------
  3.755617181810857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78216342846961       0.130200300487559       0.176382851863069     
  4.959216831656564E-002   7.88598636390833       2.900308195300777E-002
 -4.026782335116699E-002 -4.385859511321689E-002   7.75073061625088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46092024949267        3.83203627565172        1.93822655874803     
   3.51258801709079        3.43456205563761        1.68540616268330     
   7.77077236253744        7.79394332895123        1.78609938030410     
   7.26145715444989        3.45658917787724        5.67247490806800     
   3.81410670853244        7.53027281177723        1.80890684704488     
   3.30851964641058        3.35981717395542        5.58714420014446     
   7.18821114841552        7.36440922602371        5.66604464996811     
   3.48768233024897        7.20922715790144        5.69649621169324     
   1.59043965461874        5.43069463645458        3.70392487629696     
   5.49422200316518        5.48577745363871        3.71402970596892     
   1.50801969289001        1.46933801905848        3.63633775983504     
   5.41285812455352        1.54645132796716        3.75281253931314     
   1.58403904907084        5.38682752546704        7.55875005204807     
   5.45619636070198        5.41731585181141        7.61457194225563     
   1.53571008432073        1.47326694977418        7.40898991062970     
   5.44342150770775        1.56375250300167        7.60931334307031     
   1.82885577532790        5.01533289960072        1.77775423460867     
   1.42517029225233        3.47489150236889        4.00277777614457     
   7.38790587835766        5.88631667190316        3.44555563999572     
   4.98597675302283        5.54307259487724        1.83481095870029     
   5.71729387466346        3.57305913242244        3.50793693829647     
   3.54359244435421        5.21863674773313        4.10606310659065     
   1.29320929584378        1.88863412212323        1.57953031156107     
   1.88109215119987        7.44144587854729        3.30420069571631     
   7.36538262033512        1.37333352880526        3.94054640000453     
   5.73398122221242        1.28054726170995        1.76871556113152     
   5.25260600037462        7.48887222130302        3.97350537902662     
   3.50265019969316        1.69722339566088        3.41997930699910     
   1.26074749841622        5.62890300654713        5.59463080282191     
   1.28464677266555        3.35407287167150        7.20548389657578     
   7.43840046736960        5.81031838318329       0.209715220377399     
   5.85521517330384        5.35951188548105        5.72070411524630     
   5.73423309230301        3.54290761153477        7.86305722769167     
   3.49097630951422        5.03181496802910        7.21468881065641     
   1.79805462315013        1.18038081033721        5.58812989465814     
   1.96253959400316        7.42703143563182       0.152910936927676     
   7.31927622646209        1.25455684288353        7.34297388007830     
   5.23239130765877        1.81855370627236        5.72554177508796     
   5.11728943335769        7.37042649659387        7.37001629749489     
   3.47335016660608        1.84294887957514        7.71023567144629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.607529379988     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.390020275843198E-002 -8.399633518022498E-002  -1.21437774214180     
  0.683475736699707       0.435558550844234       0.466940750032843     
 -0.206623428449030      -0.826781628992765       0.233942218456992     
  0.463489137615649      -0.564942399356191       0.893573393033383     
 -0.744879510196378       0.364547254615268      -0.323916322212314     
  3.474862096380990E-002 -0.446761454188800      -7.506102113593259E-002
  0.528721053365411       0.389490385159148       8.715331817430574E-002
 -0.657392846457241       8.351199248026696E-002 -0.150619018859018     
  0.254070501889943       0.355487484367373      -0.457571516356110     
 -0.867592173974755       0.165686109657918       0.530413786178269     
  0.916739057632679       0.196594727383001      -9.902785034577710E-002
  0.499317050741260       0.342314128345388      -0.124983367947674     
 -0.658344833408456      -0.422713383112272      -0.432752684773843     
 -0.512880383026772       0.221110911789689       0.500493532065455     
 -0.124674727459189      -0.183251291726633       0.817810172912272     
 -0.391943207555448      -0.246511913269861      -0.138854469373763     
 -0.329444205821147       0.705564931849701      -0.161410582983421     
 -0.753705352970391      -0.589134778371947      -0.312016437919713     
  0.401255733973233      -0.367967822941144      -4.646975732670670E-002
  0.711756033361817       0.152396339458923      -0.714845425182214     
 -8.310471786344029E-002 -0.517319855826712       0.533496501982039     
  5.562902607023721E-002  0.510289336175029      -0.162649656810264     
  3.670119389872072E-002 -0.559211841279738        1.02877570338520     
 -0.298367807946764      -0.399527761137892       0.357893876188663     
  0.417672626747038       8.776194920967682E-002  0.370667279657901     
 -0.623105237950427       0.254693322476028       0.394011499122656     
 -0.260871491166388      -0.449080755925652       0.233346615530154     
 -0.278013076519112       0.187283300070052      -0.118981786208313     
  8.471096721918092E-002  0.714555229832244      -9.424202793070558E-003
 -0.242676287248316        1.16969132240417      -0.364008387269006     
  0.407585532438957       0.327249770327742       0.400120135916368     
 -0.248119923703273      -0.162139406295756      -0.426305389627734     
  0.355512495566920      -0.760052142086921       9.587329881495928E-002
 -6.673430283808979E-002  0.795381451555039       0.529038551493692     
  1.242948465489390E-002 -0.403919202064039      -0.880997185363414     
  0.140769396413936      -0.294819279258669      -0.231696363810000     
  0.609109351394705      -0.110605435780731       2.262697808549445E-002
  7.406472596103730E-002 -6.205666480146778E-002  -1.29475499814777     
  0.274784553484406       0.488056168983383       0.109390895961696     
  0.337580421543362      -0.497985714066419       0.140795304046623     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.75690056729794       -4.38764855459742       -6.91972799175594     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.0749414553252       -2.30861410333419       -5.60625184718026     
**************************************************
     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
--------------------------------------------------
  3.755617181810857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79532227258314       0.134720905827426       0.175037069662409     
  4.933173077651227E-002   7.86681653018334       5.604388179078507E-002
 -4.028849086958801E-002 -4.388110560043231E-002   7.75470868992020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47262395404227        3.82149269600410        1.93699518151765     
   3.50686947586606        3.43561518115417        1.74383237566292     
   7.76747390537538        7.74111023244800        1.78859649526969     
   7.22951131911624        3.43574059333437        5.68889489462455     
   3.78916214764016        7.53721831464930        1.81633223898805     
   3.31920115497223        3.35431706474934        5.59096506237518     
   7.19250068261774        7.35374447247576        5.68859845501507     
   3.47009008477607        7.21564871719362        5.70803412413745     
   1.59273875325935        5.45876547180694        3.68473601625292     
   5.48277425200834        5.46631499943495        3.79806010550559     
   1.57429318089744        1.48408217164121        3.63124522434010     
   5.42580702323449        1.57732858214032        3.72506814137166     
   1.57926991404089        5.29617014938975        7.56424327951361     
   5.45994539014707        5.40945049895471        7.67717395530533     
   1.48805545337872        1.46478456008778        7.42891971307885     
   5.42971143689518        1.56172201306422        7.55807273033414     
   1.76602559626385        5.03972501728120        1.78500553544800     
   1.31485043613542        3.46094571660026        3.91346401817737     
   7.50890301215752        5.82331320151763        3.44735750967342     
   5.01518036927395        5.48661342101448        1.76370892666800     
   5.72732271725161        3.44906119690082        3.59899368902816     
   3.61633298241094        5.24071111372301        4.08638664571213     
   1.26529390616522        1.86917713996414        1.73052976356042     
   1.86442827069741        7.36228286280379        3.45735613733893     
   7.41953751027886        1.36564107149263        4.04799151613994     
   5.71225428642725        1.27087799822778        1.75491309724546     
   5.33028329987530        7.49398043276973        3.98709943324921     
   3.47738050849072        1.79366440665156        3.51820697947768     
   1.48369007666192        5.66949870638926        5.64124185084793     
   1.31543062493612        3.40312685918956        7.21717838687888     
   7.49479804346243        5.84029045284778       0.209075533162626     
   5.77174897253632        5.27988910791352        5.64954285242695     
   5.83628689725460        3.49068949550040        7.80117367453249     
   3.55739700800929        4.97981485318105        7.24705687017437     
   1.76605437624405        1.25529221370801        5.56784158537596     
   1.92143177934046        7.39045416603804       0.162181421078042     
   7.38918729794661        1.26903296175828        7.36585993450429     
   5.27150984990902        1.82241951687631        5.62530424591883     
   5.09315152543769        7.36905753642227        7.38560206277837     
   3.45993771068302        1.78485163841727        7.81056341591821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.506226087411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.852549090355626E-002 -0.153566728457263      -0.581762441147547     
  0.485636350016500       0.635866879118486       0.219111206741221     
 -0.254676041224724      -0.535425339679169       0.829093440712562     
  0.907652504597196      -0.903136837029917       0.371193376600397     
 -0.499832131531153       5.502226653037782E-002 -0.104201703619948     
 -0.342518924255577      -6.614865543959488E-002 -0.186112367394608     
  0.849584692442184       0.371644771374142      -0.199029568858103     
 -0.756044999965945      -4.849967459054312E-002 -0.201478229408518     
  0.789300864956597      -0.866850616589356       0.296524447816390     
 -4.299397675536271E-002 -0.208829165357766       -1.45774510243507     
 -0.827427496930653       7.112198812334081E-002  0.591194474927729     
   1.10621240127453      -0.663671259033196      -8.459127312273883E-002
  0.239643891554261       0.918030190956401      -0.160637903650293     
 -0.142215562418984      -0.233028702279048      -0.673477271920776     
  0.482410074531836      -5.209517154915834E-002  0.793390752531903     
  0.116384166443728      -0.276974158162979       0.332744620559217     
  0.343968048462646       0.382994856023393      -0.525564284653420     
  3.060912768472539E-002  0.179936157906361       0.178613313572356     
  -1.51076265992316      -7.972423253665638E-002  0.297511599694384     
  0.679929513288693       0.443178412891149       0.605091234446786     
 -2.853216938494069E-002   1.32740812800530      -0.306738730118510     
 -0.503582407969795       0.239408030941577      -0.360987272155681     
  0.395552732088789      -0.578355097596565      -0.732806990956171     
  0.453023907462300       0.585172482799336      -0.473051775973847     
 -7.601402790051198E-002 -0.232948717336845      -3.768359775650719E-002
 -0.510013242469120       0.285860577639412       9.641271090347098E-002
 -0.647459192134556      -0.702054565929743       0.164840145606045     
  0.259816415886580      -0.227748142937280      -0.620066526627266     
  -1.00909831771248       0.413129921040948      -0.429144676904560     
 -0.244007634737627       2.678086572681325E-002 -3.998686849988287E-002
 -0.593172341232949       3.138386021161380E-002 -5.896270137571186E-002
  0.380307565402048       0.453937554426726        1.15702382829054     
 -2.367882066030014E-002 -0.270454986250316       0.221902606297292     
 -0.439309618665935       0.691720060502235       0.719382671671056     
  0.458338988681612      -0.504916877112197       8.032728263526832E-003
  0.429387247313337       0.107727131481229      -1.957540705913054E-003
 -0.423763519697413      -0.286758904370015      -7.759046570673356E-002
 -0.347224386908299      -0.301212648550093       0.627097557906309     
  0.498565254541561       0.285818316014892       0.184292425372644     
  0.342617485271802      -0.309056402946575      -0.377486035139920     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.43811138476712       -6.56213994012114       -9.69080282662646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.61749774069403       -5.09284973222597       -3.71085778569179     
**************************************************
     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
--------------------------------------------------
  3.755617181810857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88433715057187       0.104154520907669      -6.312698004705769E-002
  4.838053576382727E-002   7.70130583482201       3.806136973829366E-002
 -4.035248349279174E-002 -4.395080458887932E-002   7.76702595822044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58758568610405        3.54669308312556        1.53652041089465     
   3.82111229554681        3.65985862953022        1.66868983592488     
   7.59489042013985        7.26439243512339        1.65498123104401     
   7.37021465892522        3.14122287150310        5.52583758200025     
   3.59360881965054        7.43965104435022        1.64005895384107     
   3.39115448958411        3.28789100122414        5.59286726886247     
   7.29797607999017        7.15915393527973        5.57828095182215     
   3.41015021527822        7.11485327516861        5.44201685083710     
   1.55447574328854        5.23117512022616        3.62464837701193     
   5.47797285472764        5.28320501757063        3.60515708638474     
   1.49231026982438        1.47643195578424        3.56083389312183     
   5.49410456766998        1.50917943356015        3.55464071341564     
   1.57126046896435        5.24791878589482        7.48880567737495     
   5.41704538915810        5.37889489506303        7.38567153623604     
   1.47635676917895        1.41690242752777        7.48339237900402     
   5.43648422484229        1.49952374155028        7.47376496011902     
   1.76705634629456        4.98677835541470        1.67826406005882     
   1.19864878930831        3.24299069100522        3.77763123902248     
   7.50874847815888        5.52700041284263        3.31690598214138     
   5.19195550532498        5.58245615215118        1.58043952549229     
   5.68672849339118        3.43710583388282        3.18604352680548     
   3.58391084910567        5.02168955379310        3.93518538265685     
   1.17762093495470        1.61827256158688        1.60352398726779     
   1.84296773993232        7.21423543192589        3.27364200755744     
   7.42467016243654        1.30543008259910        3.77590550652540     
   5.61461125643668        1.12305187327345        1.56644762843875     
   5.30459680311922        7.17041346342595        3.97906808109188     
   3.51413397011439        1.83468635963445        3.33130526316326     
   1.33789657653295        5.57570140482014        5.53545096592165     
   1.30078041737355        3.34931257132982        7.11494450472195     
   7.46190613040623        5.63642859845486        7.68884173976675     
   5.79839411566096        5.06775576972284        5.41506504423105     
   5.77144241342759        3.47056442114432      -2.188211151044914E-002
   3.51785487835501        5.04673084995572        7.23791532510626     
   1.81835808621732        1.29870625278545        5.54304348158090     
   1.68253495056219        7.12941456248528        7.76753262088257     
   7.37373469860297        1.34539055938764        7.22522809542461     
   5.13676537443313        1.86762366946281        5.46519306876104     
   5.29852767461303        7.25619242023527        7.13887618159734     
   3.49656003208612        1.74069073127652        7.68991790959610     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.446482477608     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.006274208802128E-002  0.369782815932258       0.244289400072983     
  -1.06627911474314       -1.44534472317681      -0.144584748315401     
  4.409518398934229E-002  0.588586846878278       0.135756963807620     
 -0.144917550177859       0.902094310414963      -0.446701037860945     
 -1.316795076068154E-002  0.534694425732179      -0.284581830310157     
 -0.804229027751332       0.137213817221652      -0.493722721969597     
  0.208118421213432      -0.183618597858354      -0.351116391346756     
  1.974052620729205E-002 -3.199888534185343E-002  0.587492993954999     
 -4.514819001693646E-002 -0.213095378135130      -0.242466483958717     
  0.982533965607262       0.497443938437773      -0.847776787942086     
  0.731030393004914      -0.945484518514728      -0.325317518347544     
 -0.924121890495839      -0.120119387425464      -0.468631958586971     
 -0.428841928504253       0.108879292232610      -0.102167459958152     
   1.32798211922758      -0.984224952332916       0.197095340851073     
  0.568653728467281      -2.661309663654756E-002 -0.112116864640641     
 -0.474031401425863      -0.344567623761176      -0.755526766133647     
  0.162910146963081      -3.689910528792251E-002  5.131271629334612E-002
  5.473590491922312E-002   1.87350438056388       0.500517139364208     
 -0.478454265691140       0.282696020355245      -0.253490119009918     
  0.202060542373649       0.765976477455027       0.199778367704460     
  0.806731147575407      -0.515039552987841       0.124552949215810     
 -0.957804667823908       0.352126228519046      -0.311788483306088     
  0.314385667929502      -0.168239102564813       0.134253885940185     
  5.006388602131869E-002  4.407111266786677E-002  0.599979521756748     
 -0.283177815539526      -0.526610390186484       0.379489402415397     
  0.370478084604634      -9.481172768878364E-002   1.18012706352849     
 -0.181631757496129        1.12688643652802      -0.473930292324673     
 -0.135257382979409      -0.805147613614369      -0.273962017776948     
  0.201355328803992       5.104404364224634E-002 -0.281606404178610     
 -0.133166232789136       0.191489707404181       0.528988373942583     
 -0.430599151615854      -0.440627964738575      -0.265254248948428     
  0.151265200264026      -0.300021931404862        2.12199060518168     
 -0.305198349980106       1.368108784095215E-002 -0.151961362445058     
 -0.375796946779808       0.309786601960731      -0.103761906469223     
 -0.305581088520098      -0.757420496994564      -0.129080814272109     
  0.434527516771712       0.804175105187906       4.736176473254926E-002
  0.277740243376499      -0.496269709622373      -0.566862916298777     
   1.45023597319678      -0.859469631773465       0.298824214751277     
 -0.430083904819044       0.604397498387810      -0.349269948327507     
 -0.380617256062728      -0.264046292810682       0.399119349863276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.44055604542907        31.7073832307989      -0.181999644679106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.62447514803398       -7.07671232886034        17.5445009805424     
**************************************************
     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
--------------------------------------------------
  3.744079657006008E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91045795723847      -9.278139849566841E-002 -0.136441186483423     
  4.897029680115564E-002   7.80443920130251       4.983832784379285E-002
 -4.019867438709728E-002 -4.378327998160084E-002   7.73742085803495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73222629621905        3.33271466375404        1.69191366080544     
   3.70302358081884        3.44971892340388        1.86776942592028     
   7.72004155034690        7.15198558470293        1.73360068744037     
   7.48309527520648        3.08860648385315        5.59221530271242     
   3.75757954339516        7.33100642905397        1.77759682366000     
   3.48878480253380        3.19374294540145        5.62378228294177     
   7.61158312071710        7.05087128970470        5.65355464868450     
   3.61545041896768        6.97574406484220        5.63128983077999     
   1.64942554289221        5.18982488640152        3.79856472193485     
   5.67104220900557        5.21137170542538        3.72243835165178     
   1.69141856544651        1.30616019872004        3.75950817302032     
   5.56017798479881        1.36320107797686        3.70030849437567     
   1.67204181711517        5.22219278621549        7.61715566792673     
   5.63642925911905        5.14638745776814        7.50196875968123     
   1.64355373293570        1.29680007126625        7.68475395741515     
   5.58813396413836        1.28901122847783        7.53980535509210     
   1.96320856331727        5.01419662919465        1.78842629346638     
   1.58911335572789        3.26820698788167        4.04086280129690     
   7.60829007459156        5.22107872260510        3.37529655268289     
   5.30439565364745        5.39935885943549        1.69959051092753     
   5.82413970549877        3.26208875987089        3.42352833941317     
   3.61522885617242        5.02448038460677        3.96062718479517     
   1.22133701090117        1.52863504916936        1.84415032131209     
   1.73805154339774        7.22929738210956        3.58752460530577     
   7.48154115134825        1.19182442154518        4.11694746912939     
   5.99746792357624       0.993244172074189        1.65802734062954     
   5.61479268107909        7.16403884176864        3.95802883964589     
   3.64063496734210        1.56326555035218        3.30254032703370     
   1.51588632199316        5.55464049196650        5.70972834414193     
   1.31552365425582        3.33596783165420        7.45952805867077     
   7.63953438637603        5.32185685465471      -7.155184272965341E-002
   5.79400084211602        4.90151678362822        5.54116723714374     
   5.94688664992498        3.23843044291452      -7.876947921886047E-003
   3.66472784661175        4.92682414390976        7.29326544940061     
   2.13758888919888        1.09142471477429        5.68241554685117     
   1.92746897809567        7.15170124179996       0.350683413115474     
   7.66581974521644        1.03544581482031        7.15016181347344     
   5.23082119290391        1.49055467094308        5.56971489214345     
   5.28826751933120        7.11463868511643        7.32415122212401     
   3.58959125732286        1.66272217500871       0.358922522876617     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.298931575780     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.622982840799480      -3.359011196174406E-002 -0.210218239790882     
  0.639878744724364       6.177404971507861E-002 -0.402544842577994     
  0.107275470418956      -0.166073819311529       0.299157163968784     
 -2.862630874549375E-002 -8.164346057589277E-002  0.212154042427167     
  0.377993142144967       6.720309884795365E-002  0.278795573659585     
  0.365845454380396      -6.287512924977288E-002  0.498704434985442     
 -0.622690230926341       0.377872033433339      -0.736969681118815     
  0.487212156335000       5.224327352019424E-002  1.793401860267134E-002
  0.181164864569195       0.883674303808680      -0.645405750923355     
 -0.571538929569231      -0.469014930394046       -1.40392034622801     
 -0.675133590750826       0.524175203769042       0.213649523340159     
  0.897109584542540      -0.963103579642984      -0.464219994708434     
  0.208724580951302      -0.310758423976233       0.391102782438786     
 -0.882692987369601      -0.101096846211733       0.182552539088511     
  0.468928949695490       0.436393860505676      -0.209803456081546     
 -9.533150439109717E-002 -0.115452647141812      -0.158068057402409     
 -0.702094723201189      -0.111928080216731       0.894991362889237     
 -0.585455061241319      -0.275048522029492      -0.106634316762282     
  0.509258171191329       0.242431137060820      -2.417700499265595E-002
  0.648207114622619       0.298742150957509       0.324889145436771     
 -0.209836926445044       7.580573156498706E-002 -5.870074697669520E-002
  0.366281947223308       0.416484107824929       0.211276671399700     
  0.117784718202909      -0.115248116526346       0.135467443664363     
  0.358082220027461      -0.454780558761446      -0.301853899408456     
   1.14333485353761      -0.133344220906954      -0.206780514950366     
 -0.350175590764766       0.330466949649788       0.484732533470076     
 -0.728894319467564      -0.199200751567837      -4.262443440526766E-002
 -0.262741448356492      -0.717962887034940       0.247360156254105     
 -0.287475321818036      -0.212415683058003      -3.698959925071553E-002
  0.599223074761044      -0.950360225493696      -0.560328295373343     
 -8.098151742693889E-002   1.14431331758255       0.430659350236723     
  0.622954499532687       0.276621841395337        1.38829803967604     
 -0.135313275748845      -0.423223308097425      -1.651445867596515E-002
 -0.301165883084884       7.599716308019489E-003  2.398732773232132E-002
 -0.432171303944048      -3.606182699301514E-003  0.397094640921954     
 -0.270018009900993       0.876467441406091      -0.952405212967100     
 -0.742340340917622      -0.507431374403043      -7.733786069818159E-002
 -0.211301835269230       0.435108071811168       0.917591551390087     
  0.421510695651451       0.507848564227033       6.565952142512582E-002
  0.286041801939227      -0.600509108849256       -1.00395199195682     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3256507016911       -13.6174737515037       -11.3659263321944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.305280510821926       -4.41141154194249        27.4157593841502     
**************************************************
     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
--------------------------------------------------
  3.744079657006008E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89913286971473      -8.123391756638107E-002 -0.140829362042468     
  4.893292342048478E-002   7.80549034922650       5.836671417447240E-002
 -4.020476952561260E-002 -4.378991863723234E-002   7.73859404726520     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69101523918894        3.33338551388487        1.66910323064649     
   3.68219354077069        3.45457832046741        1.93121658151095     
   7.69611627202295        7.16281297038002        1.77618240782128     
   7.46899648956223        3.08683440771913        5.53645909015098     
   3.73589202690502        7.36404386753973        1.81972675420451     
   3.50018229205765        3.18891505170265        5.66739748782561     
   7.60107756959087        7.02244664445221        5.65512253524585     
   3.60729926927857        7.00880717590891        5.63894027725425     
   1.65423110336358        5.24149859713143        3.82325718403494     
   5.69042419990714        5.17388380391919        3.70449778672151     
   1.66095331752813        1.36103267320839        3.74650350204163     
   5.55889477073759        1.31649486631043        3.66902811416685     
   1.70600334712633        5.23570595322101        7.63917106939241     
   5.56040997974502        5.21502486757143        7.53128018590508     
   1.64502496799848        1.31279448746730        7.68876142192893     
   5.55766925348543        1.26114480927318        7.56228053523662     
   1.88801721524416        4.97567981532084        1.93351719599132     
   1.54569816617834        3.19424266907677        4.07012074549178     
   7.68844721516736        5.29010095252645        3.37857224111295     
   5.26040275789467        5.48144225458541        1.70779062451131     
   5.77965541843055        3.23907228072961        3.41419259597604     
   3.60857673039272        5.02421438698813        4.00295437125240     
   1.18269078728063        1.51352362114138        1.89863298533863     
   1.76159806773017        7.18815160386340        3.49790582983966     
   7.53381541374690        1.15683845459650        4.11753282865684     
   5.97310077396493        1.02878362780584        1.74233841298077     
   5.56640793209314        7.08320637389202        3.95290520491065     
   3.62344096131605        1.42211843054591        3.30188842276633     
   1.51798444731522        5.58038397600972        5.76066101242873     
   1.38674217024869        3.33230512955143        7.38444834522949     
   7.55869390321813        5.49692556778004      -7.507825179104080E-002
   5.81047855613115        4.94037979953479        5.65750470252449     
   5.97593925536487        3.15094642855273       5.461587163598061E-002
   3.65939762351751        4.93774459699442        7.32131377953420     
   2.11719882361584        1.08901309224501        5.78246200825645     
   1.92841358195615        7.20804034848994       0.248243595974118     
   7.65305096592519        1.10800773127507        7.19284862896484     
   5.19145171938172        1.58459293172134        5.62506005629649     
   5.25374883255391        7.20130481353500        7.29015486599739     
   3.63238700410625        1.66276618303218       0.402792095266363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.522221810279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.382740285843805      -9.527111322513973E-002 -0.342641444006800     
  0.518603399201800      -0.250940102332018      -0.596622039991271     
  0.231232506244952       9.194418144620856E-002 -8.626186450142673E-002
  3.895882567177677E-003 -0.380111259009237       0.964883955964234     
 -1.316116313655761E-002 -2.700377481150546E-002 -3.123866311033754E-002
 -3.110700965823674E-002  4.614408002651121E-002  0.512839740509753     
 -0.549605619438587       0.711599483921234      -5.995534610629229E-002
  0.232324486004512       0.109529313105129      -0.137900049279022     
  0.809629292466939      -0.216964800977880      -0.159978064161761     
 -0.931761810622337       0.192427446963180      -0.166785087298913     
 -0.599775020841034       -1.20650453844873       0.911181366041627     
  0.786821755402816      -0.557860938834591       0.215166228925021     
 -0.557296679682701      -3.586384762338707E-002  0.718686403201556     
  0.201710116588157      -0.477167559988392       0.412798049835563     
  0.416890766079099       0.440622694177390       3.988855066446266E-002
  0.150317942724717       0.522212373681673       0.204591322947598     
 -0.266832524788537      -9.193212082527928E-002  -1.10032011781501     
 -0.176432167398493        1.09544887358937      -5.159965943521349E-003
  -1.33930139191057      -0.242131431567668       0.348417525039213     
  0.776486261891069      -0.286521352265561       0.474356639740325     
  0.117530416264368       0.456701788688317       3.939909769665559E-002
  0.581956924542286       8.435865412007641E-002  0.174664609770102     
  0.276756574919678       0.282984899715938      -0.635362804231796     
  0.402304892610388       0.520982562719448       0.312170621555938     
  0.176015981677684      -0.121338692033692      -0.266869169970363     
 -0.192771516296717      -0.167557814364257       0.145504112611283     
 -0.334009355507923       0.528157914037603       0.104326663668779     
  2.580834137792240E-002  7.776262213658496E-002  0.430667345335120     
 -0.165732439846840      -0.255979063412046      -0.615213045609627     
  0.319043764304536      -0.154422749717451       7.969090416941772E-002
  0.446722468267753       0.204478150156358       0.669230885129433     
  0.499979784171551      -5.033621121299958E-002 -0.709932112513761     
 -0.366145454903309        1.19693775948603      -8.800728578995642E-002
 -0.543295723702059      -8.858817660896991E-002  0.216813336632939     
 -0.243660985616924       6.781790020571608E-002 -0.675035205578728     
 -0.112627212576827      -0.132910845634958      -0.109248743652981     
 -0.892713358386741      -0.920683090026138      -0.431338936102595     
  0.389217570374518      -0.190894792322118      -0.315034826909493     
  0.502696060338314      -0.322057176003305       0.378307476623996     
 -0.168195811401537      -0.356776793254280      -0.833903788419198     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3353672558162       -11.1534247283214       -9.66228767198517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.59728136175402       -1.84779797515501        27.9696074234518     
**************************************************
     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
--------------------------------------------------
  3.744079657006008E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82341581936476      -2.781160748629527E-002  0.105507915830530     
  4.853886599596672E-002   7.78700042909860       0.112135702677191     
 -4.018513460898067E-002 -4.376853283117835E-002   7.73481472827681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44565929055038        3.32799245171062        1.89443625983061     
   3.69757416153477        3.37386776988205        2.02572721971660     
   7.65651899514530        7.27855157984353        2.17427169995275     
   7.43403391211271        3.06132515733565        5.75891250752872     
   3.69897968429619        7.38804556668446        2.02280642470968     
   3.48614342707350        3.26734446505390        6.02265070055143     
   7.36817231722581        6.98136835813769        6.00862917619757     
   3.50695003420990        7.14923288888620        5.93097099994461     
   1.60223225371999        5.16583941894071        3.90679140754736     
   5.56040201869540        5.24156611735305        4.03148594050340     
   1.67969770547459        1.36501605139175        3.81452484758387     
   5.52331846323149        1.40201016882076        3.92955182463706     
   1.65027761977316        5.21725066543080        7.78604551582404     
   5.46335918958079        5.18043305749744        7.86348434584643     
   1.57721758643241        1.35332009798668        7.73426967234707     
   5.50764417599899        1.30215659247037        7.74523313472336     
   1.80862657201638        4.93649163504617        1.93891797391638     
   1.24853306166830        3.39320707010331        4.10705600718914     
   7.46671203034396        5.55177379056960        3.85741113764663     
   5.31572504603336        5.50180399783818        1.99999606144803     
   5.96084137496848        3.33771762594092        3.71597575533107     
   3.59940649318538        4.78013345332159        4.21920176375168     
   1.44039222223513        1.60682045567457        1.85361553254936     
   2.04812933652077        7.20244415833025        3.60296266463535     
   7.51768821244201       0.921727975899472        4.16092843478334     
   5.63435827573748        1.17314311787606        1.99863730957199     
   5.22167244873323        7.26735014332097        4.29737356013535     
   3.56285874155334        1.68917399559806        3.69508654530517     
   1.45969462332341        5.61576115380567        5.79612196815935     
   1.31106437383596        3.30082249208844        7.40361461764333     
   7.50244223261446        5.50015662737287       0.420123781627887     
   5.73485492961689        4.93792312589545        5.94180759053441     
   5.76963740470299        3.33834995006757       0.360626897209917     
   3.56927738138945        5.03897889439260        7.55169601647453     
   1.85513438387202        1.08749220478370        5.73733106951918     
   1.79180777762592        7.18047331033103       0.423405313502852     
   7.34745166675499        1.04678154197403        7.61038745279458     
   5.29824962193275        1.67667783957363        5.80862337940972     
   5.33428918087291        7.16024644731007        7.57917000781984     
   3.52662437767399        1.64059542530508       0.165855389396350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.320437853210     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.54045150830296       0.723475222149337       0.239986235745032     
 -0.197886832882559       0.213947228966037       0.584622959337932     
 -0.150334241404213      -0.475039190842533      -0.318242713922452     
 -0.568875236092036      -2.130391764071771E-002  0.902525630048916     
  0.319896706026165      -0.197956512068185      -0.259395688999342     
 -0.168458442178356      -0.217272122389117       -1.42508076359214     
  2.193010624137464E-002  0.411079824626048      -2.256574052667771E-002
 -0.258482794497844      -0.420132280609814      -0.261490511804692     
  0.583106125848755        2.07187666291020      -0.446903807651123     
 -0.623620093347553       6.292933375575187E-002 -0.664381570911937     
 -0.758876312125022      -5.695820200607880E-002  0.346413186730793     
 -8.119785731509918E-002 -0.526686770595267       6.700070842727807E-002
  -1.16157824923023       0.353972196737630       7.958479515099852E-002
   1.19355180336194        1.16176667287548      -0.269268149072695     
 -0.663392241414107      -0.635810443261809      -0.930868097495267     
  -1.00722626489229       9.094633357784064E-002  0.229275029276664     
  0.317008911105618      -0.346262467990614       0.720470964735447     
  0.348973549765364       -2.28703971001066      -0.255298939860566     
  0.376956367947871       0.220768260954779      -0.146907297244147     
 -0.416314477075354      -4.867841261957895E-002  0.899416223855290     
 -0.631152773674107      -0.273294465468183      -0.111903157884936     
  5.569946280639444E-002  0.498496437699786      -0.525417801151565     
 -0.507831533117287       0.333261539266357       0.758879724717217     
 -0.628424616702202       0.136028174729356       0.372497257530741     
 -0.225256441403641       0.628788294318061      -0.121896447896727     
  0.551685660875993      -0.255094484102857      -0.102230624697664     
  3.207672192401528E-002 -0.964111292383769      -0.310025172756648     
  0.464957996775942       0.223802499561487      -0.205028983082982     
  0.264908168792164      -0.421257529007271       0.323893259738643     
  0.252004266133536       2.244884553868231E-002 -4.999980295543294E-002
  8.746104770145900E-002 -0.161568589162109      -0.215827481843923     
  0.398102257519126       9.130814368166498E-002  6.074600146621832E-002
 -0.882508136824323       -1.12945311735233      -0.417337242356330     
 -0.310189650012176      -8.516348881580306E-002  0.464183327775748     
 -0.203965514327955       0.350035591835456       0.658141147645284     
  0.436037066031690       0.517421238912514      -0.245205224075243     
   1.67554565838886       0.282570451085939      -3.924563924941914E-002
  0.294349972190151      -0.168849882133608       0.400937954935724     
 -0.416717493850124       0.488817371653979      -0.153227904023005     
  0.672678664657203      -0.199437836052571       0.400031918701408     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.2303003957059       -4.44871830576640        8.86709411499942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.04576144574751       -19.6274497590729       -6.91104138365262     
**************************************************
     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
--------------------------------------------------
  3.744079657006008E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77917587299155       1.188852826703618E-002 -1.954062895569914E-002
  4.963256974180213E-002   7.90507579496322       4.450941063241855E-002
 -3.985896471567088E-002 -4.341327763983713E-002   7.67203370938837     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48353410082883        3.62506119826881        2.07755755214022     
   3.66897764299470        3.45989727150256        1.94303502371098     
   7.61709624247616        7.48119119740165        1.91215079975985     
   7.24930330561750        3.21851688448906        5.95689957623016     
   3.61874957154843        7.48559407031739        2.06254716334837     
   3.31267259347966        3.11035638452454        5.79350125942183     
   7.21469509956103        7.25560663050433        5.88043876938543     
   3.41281891542506        7.13175544126957        5.87735555161017     
   1.54613946946369        5.44518654770483        3.94624637161319     
   5.48157063892186        5.44568472786057        3.85199750187479     
   1.57298162390450        1.34635334438025        3.87757031711448     
   5.43234553778762        1.42703624177251        3.90796589457742     
   1.59347885594434        5.26698989315044       6.257911153252997E-002
   5.46071812843454        5.35082000962402       6.110488627956558E-002
   1.58502047564831        1.34324102398735       6.058425691936031E-002
   5.47916880848332        1.43361376399623       5.549739952729757E-002
   1.88158805052264        4.94527539573327        2.06411754903813     
   1.14621590869337        3.39773009856164        4.38271241783861     
   7.43534331997481        5.79440895418209        3.54525596982708     
   5.16353402924909        5.59038983489810        1.92711835130806     
   5.73544745547618        3.38430709156261        3.75591689423723     
   3.44169867646438        5.10474347370658        4.17400716465190     
   1.35493955807326        1.64566437510392        2.00920063308107     
   1.94118946380851        7.38354196717026        3.61491575788381     
   7.33166863793249        1.03795708583888        3.97525054123178     
   5.63150773901795        1.18922767629789        1.94631269035096     
   5.13634037672731        7.35273668311602        4.17497433209920     
   3.55413134689559        1.68538780087502        3.71796820936919     
   1.30148630618669        5.64551055442315        5.91626220758663     
   1.28582609109796        3.23692601953008        7.51659000826422     
   7.44754804424033        5.59100430141868       0.373612800127392     
   5.74455901189548        5.11782510259081        5.83333793235277     
   5.70420967794450        3.42563865299016       0.284126665633557     
   3.52623268718333        5.02779833817264        7.42625148089266     
   1.71322493853009        1.12315655379467        5.77389377352042     
   1.88410241590874        7.22315801029973       0.403052741630294     
   7.36864544829885        1.13125904160536        7.51295455530723     
   5.28434209583008        1.65855461740748        5.75221722573357     
   5.13142019306733        7.27658235234213        7.44668332446876     
   3.54753735675047        1.66132153829614       0.212400214941284     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.520040733812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204618938443387      -0.340537778175194       2.554653183484543E-002
  0.213155095269855      -0.240159155978683       0.334969705229241     
 -0.375619817098976       0.188698856572352       0.684779661543802     
 -0.148549076852841       0.184700300139439      -0.582449034583921     
  0.705379159420248       0.122563718483583      -0.832647677172157     
 -2.063383435578146E-002   1.28886537517795      -0.223838044929928     
  2.896863421426149E-002 -9.916667089429525E-002 -0.761461023259669     
 -0.213232976071850      -0.446635048357488       4.627994926480003E-002
  0.474189286709387       -1.34199372345480       0.556632592117226     
 -0.681606214731026       -1.02093720635880        1.08573951869634     
  -1.05165184061477       0.949339253221655       0.516099412592412     
  0.769789203242014      -0.572838169909658      -0.886034681200206     
  0.365774258772633       0.420319962641158       0.757618197268206     
  0.112362329425632       0.216171928257820      -0.417747347001051     
  7.355406809276055E-002  0.450378695690495       8.475619215065124E-002
 -0.453718891841286      -0.248305282691113      -0.245017325188267     
 -0.800060341122302       0.369324080488147      -0.471937020423815     
  0.827152048902918      -0.103638011198294       -1.21246522092843     
 -0.345644788832608      -0.371223853570589       0.218316348638610     
  8.350268225315317E-002 -0.142729040746614       0.663817092756738     
  8.044816097394404E-002  0.958228407182415      -0.793621810022409     
  0.700791981893251      -7.387748599731012E-002  0.209257315755927     
  0.119573240750195       1.197838807149347E-002 -0.677850069573988     
 -0.456807299038329      -0.578198608074883       0.406603914255910     
  0.917220605609892      -0.194107657956402       0.551493881423548     
 -0.146165850664508      -0.175369960275995       0.110159016133467     
  0.227377717628034      -0.339546152265811      -0.149621177311592     
  -1.22989309954631       0.412108949760980      -0.408724326258541     
 -0.375369529653584       0.435115316986452       -1.22496134908975     
  0.402267966256762       0.761516900526690       8.481711720567667E-002
 -0.166678984428767      -8.654700383564028E-002 -8.067760369050266E-002
  0.313757727238815       0.725904840718077      -0.399179043142156     
  9.897114023811755E-002 -0.695487986536808       0.626200220419554     
 -0.735290317745792      -0.487245216412311       4.193358148063288E-002
  0.228615094500015      -0.507703688510226       0.736455917353712     
 -7.789095086128046E-002  0.627492915661546       7.418192827506780E-002
  5.814312496871712E-002 -0.520813155494128      -3.230897668910965E-002
 -1.293218424159342E-002 -0.260681329607336        1.21233149905199     
  0.694602048798877       0.658690973316969       0.219044665613866     
 -0.402869278506775       7.133901339803343E-002  0.152361648692029     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.7465999987016       -15.0344984156071        8.59119780373234     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.29293857996266       -9.41129372047819        10.6377205645682     
**************************************************
     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
--------------------------------------------------
  3.744079657006008E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80835293317935      -5.241838556298226E-002  9.015023733650362E-002
  4.825397724606990E-002   7.71320502056286       7.713639517246840E-002
 -4.037302304548748E-002 -4.397317569978151E-002   7.77097940115844     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59797804491425        3.28383953742771        2.23813286943352     
   3.76630040921805        3.38383905762493        2.21166220775833     
   7.62185037562349        7.12274497197413        2.25658848483856     
   7.33947716420775        2.99028253188922        6.24442791182791     
   3.60876617426239        7.27726741119977        2.25752754451455     
   3.37589873436324        3.10783330975199        6.14740037350530     
   7.25989369796743        6.92548957965880        6.30154625664601     
   3.40682754789851        7.13983818834436        6.16284981358821     
   1.60326363420045        5.15574054884060        4.22640631454265     
   5.45117311398505        5.06057338759250        4.27370988824508     
   1.52891996291172        1.34553379916312        4.12251303402864     
   5.47995848582052        1.20198006905425        4.24682903456758     
   1.64017233951631        5.19901163128496       0.320062700521836     
   5.47772519269634        5.14009778157278       0.355633200617093     
   1.60610302889124        1.37413322389092       0.264286626282328     
   5.50943139648814        1.28792258919007       0.405139723829961     
   1.90209134820346        5.01328576231629        2.40597977159850     
   1.31905815544176        3.23204591350363        4.51382427326653     
   7.48964840615796        5.39086998919840        3.92983766575894     
   5.20287403538344        5.38433702820254        2.23792182696991     
   5.75600436628810        3.10205821056967        3.89787646585535     
   3.52582109944708        4.80229441797745        4.62524916796645     
   1.39416229824190        1.63383998486660        2.22663851970040     
   1.73877998965000        7.14382913366384        3.98527052047532     
   7.37211751892661       0.954569326616559        4.51890484086868     
   5.74062569792568        1.01693331518186        2.33871266610948     
   5.27642877467758        6.97412360169886        4.54138459597115     
   3.57337198560345        1.51264934212423        3.86690350330182     
   1.32952630676432        5.46620558268588        6.11834755785129     
   1.34245180036728        3.26851677397188        7.78846469227272     
   7.46600134745522        5.34957824611677       0.577868950625088     
   5.84415814870693        4.72479489715663        6.25382376791412     
   5.75636920012379        3.18169232041668       0.597392203355025     
   3.57594017267951        4.91331950578234        7.82689622095916     
   1.72036308929931        1.19255631263191        6.18587342095036     
   1.87179475861415        7.08859180526794       0.664384179727128     
   7.54897853594918        1.15535176200090       0.276586695591302     
   5.03963686420526        1.46670673210233        6.13192336080508     
   5.27907942771280        7.12503040537726       0.152586667617530     
   3.53399581965246        1.63291866950986       0.555087392020762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.225739213376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.501403614491947       0.545231140671468       0.416293814708879     
 -0.463182961590977      -0.590944719856082       0.717666409296515     
 -0.126397946180248      -0.249074643694045        1.28691701950171     
  0.283260180800296      -0.250977112779140      -0.261143219311220     
  0.258653024434592       4.320584714983652E-002  0.556058580696768     
 -0.103650633819138       0.595677579429089       8.897210608948411E-002
  0.197660160565385      -0.172400986192245      -0.904849882330303     
  8.811920812027466E-002  -1.03031304947472       9.642321189636589E-002
 -0.629194011405086       0.305824008656364       0.604568085468207     
   1.11919723739677       9.003762045465108E-003 -0.376143683636717     
 -3.472247359706557E-002 -9.587795133895223E-002  0.906153770035871     
 -0.296592374165816       0.571288922330689      -0.700425349043942     
  0.117772279439812       6.538914629916463E-002 -0.182053264239733     
  0.784775482102701      -0.125238584812927      -0.159397953488732     
  0.653852892657159      -6.095408746815069E-002   1.26380593664342     
 -0.385718395333640       0.319333743420307      -0.467217903295187     
  0.248598896403347      -0.689933030675100       -1.86777814844077     
  3.592526192245345E-003 -0.209049167279479      -0.542687974568037     
 -0.914339716251249      -0.399078318146776       0.115488068153464     
 -9.030377238353959E-002  0.107460353871303       0.740457976566745     
 -2.253928607303698E-002   1.25317028223689       0.414351224810137     
  0.576663743440619       0.750754523893813      -0.565673390853769     
 -0.112253480290843      -0.312336623892609      -0.332806588039661     
  0.985225503949765       0.270925730618418      -5.472184477732044E-002
  0.602613220984875       0.231256311089876       0.412616794948635     
  0.158175951592647      -0.453297413738711      -0.931691744792072     
 -0.453785355901650      -0.125321669286856       0.505590116082238     
 -0.826843031580748      -0.197278567413642       0.206929404192623     
  6.945325524991629E-002  0.228032145985099       0.686761088492509     
  4.625540889318166E-002  0.286617723296129       0.145578128151426     
  0.193250322185471       0.193145954005394       0.440848475101344     
 -0.676672351699282        1.05521457419516      -0.727979415923290     
  1.856593616869898E-002  0.118561566569706       0.304837111167632     
 -0.852482518620065      -2.731552641983039E-002  0.115381306924155     
  0.348095127453169      -0.835575931072340      -0.973719555144214     
 -9.948221982815256E-002  0.481116733861011      -0.495837144216483     
  -1.68656775329067      -0.687137744888248      -0.717209905180150     
   1.23782030736935      -0.395667033004582       0.587752183840151     
  6.704970333249741E-002 -7.458425366528634E-002 -0.323408164577394     
  0.211734355270548      -0.443362185732355      -2.875650643491810E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7225330760872        27.8623874336600        7.19215486156927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29964027203442       -16.5106565036008      -0.466490527053198     
**************************************************
     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
--------------------------------------------------
  3.724603485547855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76575570833820       6.746923568424726E-002  0.100031004246266     
  5.007509176963230E-002   7.81574889176231      -0.150457148368923     
 -4.048717618516202E-002 -4.409750813030477E-002   7.79295154073186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37567068882183        3.45591239877204        2.32710402861840     
   3.55810231264893        3.21367079847843        2.15611106786756     
   7.48640042055109        7.34172627807460        2.21422232204376     
   7.24863786840083        3.00165240219411        6.11917853568204     
   3.59901414347610        7.25320976078863        2.23402145624826     
   3.39306720914216        3.17618927647506        5.97937670328640     
   7.09741850883708        7.01394717408675        6.11903744486257     
   3.29923095792852        6.89004479512002        6.07427621801838     
   1.46733319818428        5.24372274410181        4.08447688156925     
   5.31870751728462        5.21574291924298        4.13158789593757     
   1.52446488092853        1.32398225123093        4.10959622898682     
   5.39151580902856        1.26424745507488        4.26506376677929     
   1.50031790837985        5.13654846495213       0.256912136083679     
   5.35547750539565        5.17319722240850       0.299422381526469     
   1.46946760721948        1.28001078497581       0.314467450566137     
   5.33832834157931        1.25495873669714       0.373605803272945     
   1.70340913171016        4.65844924465710        2.25881664382408     
   1.37209974182202        3.24581348203759        4.48482194522251     
   7.25594770390169        5.43587902224413        3.89428993444556     
   5.07921057371316        5.45604903609266        2.21859459762178     
   5.58685896981880        3.25318763285617        4.01212850548905     
   3.32670044984167        4.90919727693755        4.24459140321769     
   1.25404055750915        1.54618604904834        2.27955416621332     
   1.82210545393587        7.07611937543065        3.69757709669006     
   7.31874209176351        1.10786953798115        4.55983706970430     
   5.62220023126190        1.09525880667584        2.40897759974818     
   5.01336880609650        7.14681093410388        4.35664920505977     
   3.47146740507125        1.54380160544318        3.88182019609730     
   1.24242260378740        5.51747520521987        6.11953512663666     
   1.12608747285682        3.11210828937110        7.74342117320277     
   7.30062543773770        5.47772929926921       0.596255938699201     
   5.56794218587601        4.92031183401507        6.07721000527474     
   5.64554723069382        3.28667210267665       0.599776227214096     
   3.43685319606385        4.86949480725357       5.570412545165450E-002
   1.82191134672912        1.04669933177068        6.10725716749336     
   1.80596871198087        7.10799961781749       0.587741438597518     
   7.30292004272711        1.01467845848037       0.120455394724127     
   5.14111772068094        1.51701448476297        6.18962548866247     
   5.14251045898569        7.07157219225125      -4.702853034707375E-002
   3.45617721234805        1.47908204879029       0.537265150044572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.512846282531     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.149018341647868       7.387496732860575E-002 -0.478740314035217     
  0.309256162295338       0.633311335411964       0.466194956603425     
  0.317782844423877      -0.681246898788221       2.127312056233707E-002
 -8.476420268104232E-002  0.650263257183809       0.660805077096836     
 -0.161634251330500       0.248314605701475      -0.896806464906867     
 -0.428804040149574      -0.524827555568439       0.210453795683854     
 -0.102544455998287      -0.199383848398842      -0.101642314749687     
 -0.128121372016865       0.688697627617841       0.414742187590400     
 -5.071975229685631E-003  -1.58642867038469       0.329567100023777     
 -8.233647178391018E-002 -0.466829620291312       0.392109946200642     
  9.629778057647365E-002 -0.750842528004331        1.56973680386374     
 -0.824721056176852       0.453290972182075       0.261016885605685     
 -0.242503452149840       3.888697303530442E-002  0.343634419025715     
  0.339917621691992       9.425988506792464E-002 -0.132607993383352     
  0.784874759681058      -0.638780647596774      -0.472873023720607     
  0.520587520981482       0.509560240901568      -0.367358961042197     
 -0.684565544156820       0.805379885447124       -1.17897912767975     
 -0.820741360903242      -0.241609482232512       5.444700380028197E-002
  0.451238143412904       0.586032491858510       4.323943998892514E-003
  0.373939565659942      -0.486382464840509      -0.120770729552216     
  8.898321833497198E-002 -5.105065994172920E-002 -0.109058947862121     
   1.32760934346567       0.345559236479830       0.902486152267805     
 -0.323453374039825       2.501307592854261E-002  -1.28368211662741     
 -0.824861318905986        1.08505093447237       0.482521570485989     
  0.539954439556453      -0.599207305851997       3.606735926994119E-002
  0.100637610562734      -0.471975327664182       -1.39559678029946     
  0.644954420841428      -0.161902340163441       0.219978779886897     
 -0.355925159271710      -6.327982881032340E-002  0.119101541661470     
  1.342471280082397E-002  2.811893471393212E-002 -0.600368723673150     
  0.232760313194483       0.815323399154752       7.880439631746192E-002
  0.486413201344407       0.165236286201375      -3.719774924210258E-002
 -2.906702801979912E-002  8.755222594325987E-002  0.548292925453277     
 -2.578727877191325E-002  -1.04176980984888       3.102801851698441E-002
 -0.435688560688361      -2.080102443679845E-002 -0.441691976619685     
 -0.216865181564163      -0.242811518442903       0.279438914418414     
 -0.277749249808826       1.564250468409896E-002 -0.157393525774685     
 -0.250654112741011      -9.113857550623841E-002  0.225647319920507     
  5.785939339655870E-002 -0.131672245230947       6.777465025212918E-003
 -1.096389404986655E-002   1.05826187785108      -0.106693245446678     
 -0.215802088276738       5.706341973642096E-002  0.224631319241480     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9416910056470        1.34643740899884       -11.9698694042747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.81293805625212        13.4959041379004        4.08714429022610     
**************************************************
     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
--------------------------------------------------
  3.724603485547855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86964102451619       1.000797465563435E-002  5.621199086471144E-002
  5.056085007403426E-002   7.96352395553949      -6.394944991959563E-002
 -3.951414734814774E-002 -4.303771213744671E-002   7.60566343393755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.411872335674923        3.80716139736231        2.45010070747634     
   4.54542807506685        3.83906575691540        2.34213786772883     
  0.409945887529213        7.74537847117292        2.40508617988862     
  0.207850062387482        3.57013544633639        6.33414441739606     
   4.31320058510270        7.80888645590348        2.39945754666304     
   4.09555340690475        3.68327230624643        6.26382578142320     
  0.250141124267998        7.64391642841509        6.25067450031862     
   4.15651328209183        7.52063857265869        6.24706106026911     
   2.27673974757591        5.56702378251962        4.34549599568732     
   6.28512214072360        5.69511879599564        4.45289441349103     
   2.29494680217694        1.75320411202543        4.32958619086766     
   6.16997378412059        1.65695348616762        4.41809495359555     
   2.31522907821776        5.60490528782390       0.534317864809606     
   6.22739197925861        5.72629570438731       0.529184281639017     
   2.33104172758709        1.66654106349041       0.656768763720538     
   6.20153832062017        1.74169744440625       0.588355256641871     
   2.60297495391838        5.35258977366340        2.43328462511467     
   2.01655525661811        3.65727446147916        4.52869929903163     
  0.301785420749752        5.85184973715595        4.02967803071574     
   5.93962023293413        5.93224272523271        2.48087413745211     
   6.42167568028965        3.67439610473019        4.21079184765036     
   4.24015135316961        5.45538493649826        4.65910791315858     
   1.89496739628508        1.83365815796790        2.46225258486668     
   2.37011713373718        7.74765517386476        3.98650655277225     
  0.234744871406737        1.52469622907574        4.65457509739284     
   6.43796952961094        1.37207049025625        2.53463021395274     
   6.19110857563904        7.62714394659675        4.79516050294610     
   4.27863286409859        1.90837952623461        3.96868504899803     
   2.12484110328874        5.85873098987526        6.26127349882752     
   2.13820575338746        3.65077743925282       0.263635323784875     
  0.346054577479675        5.76593358534695       0.766149104066531     
   6.51818251500182        5.43069922326827        6.32570998924793     
   6.53141789655754        3.73899668273040       0.763352423586030     
   4.33829253628469        5.45618947762624       0.213631274197392     
   2.54821017857006        1.51382201955611        6.25471645600241     
   2.64861881361370        7.59534404533335       0.736616837824019     
  0.344497978897666        1.44342795786454       0.373946996828037     
   5.90587123692484        2.05397736248828        6.28797435058559     
   6.02058249310141        7.70008824828118       0.337383398274606     
   4.22818206875170        1.77737839993437       0.953301741499327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.387600791575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.459603540873436E-002  6.586289849883832E-002  0.292266399459725     
 -0.303994732961344      -0.455855407935062        1.29731917364001     
  0.203267919865134      -0.299550681263204       0.405773662623105     
  6.913655439502506E-002 -0.509138504744991      -0.597717699448956     
  0.138508278506968      -6.316713916533882E-002  0.406227296965961     
 -8.271115217904290E-002 -0.753016099038974      -0.953612401390334     
  6.327533730833941E-002 -0.192983187641714      -0.578261990512443     
  9.047249671550747E-002  0.109075631828221       8.957037608501563E-002
 -4.883508607388972E-002   1.09585275896436      -0.368904571747876     
 -0.867224659082326      -0.802928403870964      -0.782748518808732     
 -0.597058127481775      -0.847920748354261       0.457392428843283     
  0.521122920427206       0.769412967189601       0.193636364484168     
  0.353101439716617       0.670391083824903       0.200786002725017     
  0.945270380787296      -6.162456673025030E-002  0.722266230558741     
 -0.652353328555694       0.167982213858179       -1.34848344076114     
  0.159905760341385      -0.716767906460397       0.250088397956356     
 -0.230921478961803      -5.276722304441785E-002  8.000649455580294E-002
  6.083006046802579E-002  0.162372154583318       0.331266865519112     
  0.719821387985783      -0.174010931502264      -5.861738013235047E-003
  1.131862266427546E-002 -1.407758009738233E-002 -0.175678134879159     
  0.106086662903069       0.566726024084551      -0.734909473118020     
  0.421725700152094       0.200890142273345       3.429643021292662E-002
  0.289159260348621       0.460111598646677      -6.534352249896916E-002
  0.526763802151758      -0.794936713546343       0.526219143343252     
  0.585609902368587      -0.118224964326447       0.415766242656148     
  8.979167052879214E-002  0.235198974664365      -0.368754972067210     
 -0.716401971648380       0.291866713051948      -0.316211710296993     
 -0.681081479619458       4.598773007480189E-002  0.231821209234354     
 -0.658065707099445       0.218031072465498      -0.646857662102931     
  6.064153002843577E-002 -2.253198450742165E-003  0.335074325646110     
  0.292049412436835       0.729764445012484       0.258191412143110     
  0.149834837347739       8.032066771657846E-002 -0.520713802600143     
 -0.534767501036616      -0.684176816544749       0.662067929214913     
 -0.696352308364178       5.762523292431553E-002  0.576581863654763     
  0.426139942935646      -0.455979799538186       0.446260575252969     
 -0.588415554813856       0.171096887818739      -5.963227808304168E-002
 -0.483227834271962       0.105504948230849      -0.435300368249301     
  7.324299104427179E-002 -0.476659193591943       0.537393390015777     
  0.128280834883007       0.224341411140265      -0.447758612144852     
  0.730242135069987        1.04666874520607      -0.350780989679135     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5902161166551       -35.7559834300023        3.35244815387177     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.39503971324096        3.47968429236533        8.39161421028255     
**************************************************
     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
--------------------------------------------------
  3.724603485547855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88886344684008      -3.960949134228001E-002 -1.637001480715002E-002
  4.978135049269919E-002   7.87696268294872      -1.869383192122729E-002
 -4.012029726690122E-002 -4.369791379785602E-002   7.72233486886003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.692311584638974        3.80793375365551        2.58785636075117     
   4.73370088433042        3.70227952235119        2.37733627559897     
  0.633446457413455        7.67682442323367        2.52126794168373     
  0.444156394275864        3.41858506816659        6.52241840383205     
   4.64046278512274        7.67476884362443        2.54606641849179     
   4.33445472796516        3.43441251424378        6.32948661592940     
  0.412626423877614        7.42835452182284        6.38486338979723     
   4.34965861758522        7.31701161966688        6.35543128882555     
   2.53352600058132        5.53866592246892        4.49788427872009     
   6.51369425262053        5.61742643045777        4.51413971535325     
   2.44249985604343        1.61362535250200        4.48050498000726     
   6.47374990208038        1.66476283261617        4.45232094009695     
   2.53836785573733        5.52001812200592       0.651567205288314     
   6.39676034093361        5.59744701812799       0.511811160930226     
   2.54087620691455        1.55338690919790       0.628205087155427     
   6.45657179877522        1.61352464213810       0.640594543628856     
   2.74115860686776        5.23822994073478        2.58880519052956     
   2.18240105105561        3.55838229588367        4.82986984688049     
  0.533354229493520        6.01795457302125        4.21394838651414     
   6.27994582767186        5.81914347053410        2.45185433399577     
   6.61927840787221        3.61697427792725        4.13696103692105     
   4.49911839244433        5.34521537531829        4.72323194383578     
   2.35812216252417        1.81547955157580        2.50961453292719     
   2.76133452577295        7.50046806639272        4.22224062954635     
  0.529512902816035        1.34302548797424        4.63852633183016     
   6.58339339089874        1.28309320512618        2.55698311032265     
   6.35257665555351        7.54885025535282        4.79566232784118     
   4.54182915151030        1.88928917246899        4.22608880135784     
   2.33805129750108        5.82987935739126        6.46268225577696     
   2.26143482646336        3.58050176633847       0.436291483770863     
  0.586579396083938        5.88152372244903       0.861247515822046     
   6.67461333437966        5.23515788809274        6.39687659781483     
   6.78083283318112        3.44552375000838       0.929216234388375     
   4.55996546067147        5.22091073240022       0.339961677378255     
   2.75275351735246        1.27979208791581        6.40155699372804     
   2.82932624922887        7.48486799178420       0.853361166960910     
  0.510503996365193        1.41499939209443       0.419963403487395     
   6.28570300715149        1.95332449239475        6.39805962725341     
   6.03451832711575        7.51609595182786       0.167415485206359     
   4.51755000295985        1.92652510862046       0.866213507291066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.484594419424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.233358685058108      -4.420877691746210E-002 -0.209531157721369     
 -0.168545773257338      -0.217455116166760        1.39553817123680     
  0.691074929431496      -0.238848688033995       0.261314686728236     
 -0.261044720313904      -8.419560937879668E-002  0.106562304580087     
 -0.613692317638005       0.189831752601717      -4.736118246201212E-002
  8.779522672929339E-002 -9.167019783347424E-002 -0.424744168090192     
  9.963452587496449E-002  0.146501883798042       2.813412077822913E-002
 -0.125580001450045       9.374920221583778E-002 -0.276175938504543     
 -0.132996674637769       0.562410115118400       1.100251218298987E-002
 -0.651366361070493      -0.885017096599180      -0.957250957729761     
  0.939072859625651      -0.272254133531247      -0.288700723899049     
 -0.293156993350377      -0.449302608485797       0.511446587078142     
  0.149380778915978       0.701062054018382      -0.326340050027876     
   1.68409806146406      -0.753299000065641       0.855217294449721     
 -6.541269613355767E-003  0.670231082499854      -2.772734983832726E-003
 -0.526216724039504      -0.549272095290789      -0.924377210939160     
  3.619690813593050E-002 -8.426087452423839E-002 -8.095416091666437E-002
  0.140805046564369       0.157653281699403      -0.297463762913617     
  0.424152021534215       -1.00761927743259       0.245441597947004     
 -0.405495754939244       0.420699466419937       0.259452832790046     
  0.840176466360605       0.466969775938617      -1.182014476332708E-002
  2.311382987351840E-002 -0.122969086616141       0.111578691219285     
 -0.714158731680187       0.136557721279047       0.591029819223969     
  0.407338188929337       0.169993809471505      -0.228539634833704     
  9.148416509126379E-002  0.316604953700565       0.319661753570195     
  0.272756166494858      -0.245617542897241      -0.192922728496187     
 -0.738329737349561      -0.287732751702308      -0.185279760334196     
 -0.927758690890269      -2.177103558165920E-002  3.191447551016074E-002
 -0.525577800477641      -0.336570515477665      -0.684829036723486     
  1.485496220414062E-002 -2.450849361310501E-002 -0.359579707895498     
 -0.505855757455918      -0.201447997639572      -0.272814047567795     
  0.519733302828640       0.144130656926598      -7.069020659867811E-002
  0.202191230748174        1.76417719348251       0.152255540830647     
  -1.04408196322234      -0.128457812504177       0.150624059402058     
 -0.370262173101485       0.649135787797621       0.262914228299782     
  0.263389790922761      -1.953016978823838E-002  0.410669725113781     
  0.427876941808995      -0.746979437894652      -0.200191009296610     
 -4.362425379215564E-003  0.131365666341233      -0.135912969335816     
   1.10827840986751       0.484392468166911       0.949416155489558     
 -0.185730065788500      -0.396106914405437      -0.480214993933700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8927190291983       -26.9349200664472       -23.6721246896597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.68219589749795        2.72292112004117        16.2496163566134     
**************************************************
     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
--------------------------------------------------
  3.724603485547855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85952086473193      -8.119639403977742E-002  0.179190022959162     
  4.940447389086070E-002   7.84305782385022       1.290077130176202E-002
 -4.030210082121504E-002 -4.389592918116608E-002   7.75732832658152     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.879194674087436        3.63972273041598        2.56469512067993     
   4.85031870253229        3.54003703073982        2.54321327462881     
   1.02108158404232        7.57378496713340        2.33140426076441     
  0.690208688227350        3.30458090315572        6.21722863809849     
   4.88575742712445        7.40746474029537        2.43171887306447     
   4.47722855431386        3.24957257210750        6.33589669193676     
  0.657504015086485        7.32998045872044        6.30788315960072     
   4.73455639390999        7.29232097185685        6.44167643787614     
   2.85518216167206        5.57486155542876        4.45422112939208     
   6.68749292897798        5.38920349253246        4.49309082423226     
   2.72824894959526        1.53102639904964        4.34177539729133     
   6.63937817495802        1.41254082143371        4.41462156386646     
   2.83118919975742        5.48810598995411       0.446919613107871     
   6.74583226420197        5.34354775076938       0.593375100265151     
   2.78262472558047        1.59123563751110       0.574565443505269     
   6.76467227601690        1.45078196573136       0.563298640246760     
   3.00625542393173        5.11535618300849        2.47430182497992     
   2.59818502383862        3.45569292388223        4.69899840667980     
  0.825961476420097        5.87096529767740        4.14383053600599     
   6.40794664302227        5.49680857822643        2.59455412465553     
   6.98716576332248        3.40337682487278        4.22480411822766     
   4.82203629161392        5.03824635203990        4.73504058522036     
   2.38458610428539        1.80361172826439        2.50172476613407     
   3.16727601668282        7.41890964910142        4.02522033649352     
  0.752992798167301        1.18751239307286        4.53717178080017     
   6.91703521602993        1.14302608622726        2.52670848899414     
   6.28121007594154        7.32235624303966        4.69263858253621     
   4.73393331148802        1.88846729345713        4.19416784250449     
   2.68438132964991        5.94535907064991        6.38803354858954     
   2.52711996412784        3.53927022615630       0.211320013571974     
  0.900656797913623        5.72862568022869       0.701980157434895     
   7.02250979510071        5.14905295929523        6.43807505657004     
   7.06451857142908        3.47695528856155       0.830295032986254     
   4.80219574038864        5.19871769598683       0.305138071192719     
   2.94587583873762        1.28683890387297        6.36281114444781     
   3.04794699891476        7.46211220336039       0.912973334896588     
  0.838805302123434        1.39412897572829       0.286003905549905     
   6.43938588270496        1.58969244209237        6.32800321165086     
   6.61371064357591        7.26894880411192       0.283483956174551     
   4.76823590033443        1.58235217222494       0.861631896201898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.397787090595     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.222067899959276       0.896211659302343       -1.56608292464157     
  0.169593678596403       0.229172146948892      -0.175598412551531     
 -1.221889600365802E-002 -0.761436437081055       0.754472430830073     
 -0.269866932335052      -4.625208271304541E-002  0.952479928750303     
  0.334959689219105       4.713601390833456E-002  9.944283347446771E-002
  0.591991165444658       0.540673039146912       0.133120077790093     
  0.161145202841887      -0.171460785051646      -0.504054608403410     
 -0.230292562048863       7.860366650672755E-002  2.579033864210615E-002
 -0.190729192667554       -1.23435217725347      -0.661167652767169     
  0.412284846643904       0.315793766473292       0.445041288098894     
  0.412758949490061      -0.900659672024200       0.771195428997388     
  0.291203123090866       3.217853408369930E-002  0.136710017937153     
 -6.296543894255097E-002 -8.373899278223261E-003   1.72251020756766     
  0.516210404870332       0.115850229597077      -5.019254950732334E-002
 -0.223293597361943      -0.328509274563942      -0.500781533921384     
 -0.545253861682949       0.421202570669600       0.546394307209736     
  4.802845117796269E-002  0.113938183937642       0.402244892802999     
 -0.823758164645818       0.685592844701029       8.131196508284021E-002
  0.272832289521210      -0.349607830817805      -6.127194017679046E-003
  0.253983925323829       0.356011984113408      -0.820699566685084     
  0.125762125444062      -0.195720682617144       0.517527665634256     
  -1.10469921882886       0.169642669738241       6.778605258689673E-002
  0.700307133375990       0.211959709065631      -0.680229463422838     
 -0.289881538404270       0.566627746042374       0.611647534785939     
  0.347750418356595       0.270813309513480       0.329554179946006     
 -0.157694612271510       0.254393003739315      -0.283351330745163     
  0.407504299648219       3.113743482685072E-002 -0.255386900167813     
 -0.499411205298586      -0.518327010425720      -9.134270834144635E-002
 -0.461020588239655      -0.512838440869120       -1.34689439338023     
  0.316810193023174      -0.307667072272296      -0.414080486183060     
 -0.166431380590536       9.769647256037771E-002  1.831489216343508E-002
  0.236804864315158      -0.135790099634239      -0.288663966259045     
 -0.284966772492367       -1.23943905816064       0.192982484948609     
 -0.489621016858680      -6.412384877618948E-002 -8.608721752900117E-003
  0.328881988179961      -0.312595089799591      -0.147036852749231     
 -7.583303339866196E-002 -0.130539590025705      -0.243398838985425     
 -0.296575527073011      -0.527156204319298      -0.576891784621079     
  8.741333913980670E-002  0.537601545537384       0.803822262941441     
 -0.162342415173463        1.07126767050079       0.388990478304901     
  0.110057183932786       0.701092689750509      -0.368206862546177     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1720648531490       -13.6593243814678       -20.4975955880010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.39943632119879       -9.80992960603851       -11.8254486908992     
**************************************************
     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
--------------------------------------------------
  3.724603485547855E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88525121344477       5.133078735349929E-002 -0.135743305227118     
  4.882134047245217E-002   7.81862022728760       9.604381402499872E-002
 -3.991791286877679E-002 -4.347748233051994E-002   7.68338002049850     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.09472895461980        3.77928525333688        2.38114462281796     
   5.04082079581791        3.84442143921146        1.94966344296269     
   1.29538013194988        7.58901181211521        2.17019297245136     
  0.942753158437630        3.41881126785508        6.08053318896951     
   5.08620610644454        7.77660244601596        2.33683186844054     
   4.82833442067875        3.50936318112160        5.84344555272431     
  0.934973045665106        7.48894158863345        6.13713947083803     
   4.99144157436035        7.38228041550055        6.16481117955307     
   3.04667770992687        5.80432696527185        4.17767643544474     
   7.01492734525847        5.66009513457703        4.04170082661941     
   2.94983196407031        1.74166423097436        4.08195890488296     
   6.93615262536865        1.71379020247225        4.00644827131757     
   3.05064820946496        5.67257822255970       0.261633397736288     
   7.01416258626210        5.63752870157903       0.237970472345151     
   3.02998780738598        1.72302414795497       0.255337156037684     
   6.95502399234436        1.71024582950045       0.154947501196269     
   3.25286904579704        5.45478022057586        2.22345505705151     
   2.64182616779881        3.62763077670100        4.45490520064784     
   1.10478938199481        5.86733919312979        3.83487488064620     
   6.78885918026037        5.86585895226121        2.11284523886194     
   7.20957287130183        3.65803847422035        3.82585101622699     
   5.02544327426615        5.40145590893730        4.34332111052033     
   2.70076819461401        1.89694931858154        2.11302271425843     
   3.15223278173176        7.73465756394443        3.85399525487536     
   1.05029394579816        1.56141317465468        4.39504412272492     
   7.20929105906495        1.41442669488451        2.10624687826324     
   6.64097871864145        7.56548051420646        4.35877929215597     
   4.93364420109556        1.95509175336848        3.70806273967601     
   2.82192329862176        6.04289618903514        6.05258409774366     
   2.68127381835239        3.77858581449248       8.214010521453656E-002
   1.07669677844951        5.92052083840105       0.607616995115400     
   7.36002899432327        5.45469278511415        5.97428935662341     
   7.23612711636598        3.61308995445144       0.546191610147760     
   5.02059317389397        5.21253573281896        7.56408973730716     
   3.36905388116497        1.46888107505060        5.98125833643739     
   3.40036156378958        7.63643125532358       0.504909041514224     
   1.00135513560071        1.29324760929244        7.58766611455006     
   6.65935240936087        1.96754104853453        5.93249451498993     
   6.76258740839170        7.55875532305913       9.258161534371878E-002
   4.93206041470498        1.99362104791965       0.497847832742362     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.396980851401     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142091160661713       0.197107161327231      -0.849265066916297     
  0.525797522204965      -0.482785823443429        1.04226692076577     
 -0.579366819653484       0.592374066935386       0.496809532223978     
 -0.357920854462870       0.244674149735255       0.539934650781178     
  0.264885349411075       0.245792811152918      -0.553844546753077     
 -0.135031730797118       6.761295480062615E-002 -3.798613763604058E-002
 -0.275769263616973      -0.551687856403316      -0.973579089267689     
 -0.246766719446361       0.310433185538163      -0.192372045446747     
 -0.384924766046408       -1.65691730202102      -0.423337055885315     
 -0.282839231421631      -0.209167479143271       0.325488746463991     
  0.436803916830102       5.767937339427284E-002  6.525669209795469E-002
 -4.306255324144544E-002  6.400167509074164E-002 -0.343406183271130     
 -0.229381585334541      -0.122805598857735       4.416430561504463E-002
  0.588600671338386      -0.599935672186324      -0.305938807649529     
 -0.327876148091774       0.407985458508101      -0.817459030120880     
 -0.254577853942130      -4.305367671598730E-002  0.836511916009481     
  0.148647590383238       2.120567009427743E-002  6.877538800694610E-002
  0.914472228246192        1.06293576062468      -0.393616271651735     
 -0.359314940127206       9.127038482143909E-002  0.346840522709268     
 -0.737193990907581      -0.212613566497466       0.318071691118361     
 -0.130191926911829       0.487452884340037       2.688623533768752E-002
 -0.323811417360258       0.241081357845933       1.969231667442395E-002
 -0.359555024855956       0.520454122664780       0.140449947082708     
  0.817456010747372       -1.53350433324957      -0.111839249895824     
 -0.674170279374867      -0.373631076510308       0.247421599566844     
 -4.636768752174093E-002 -0.102460695077976       7.065454443796845E-002
  0.490392689843037       0.264929322900182      -0.103241756179224     
  0.130105220391228       0.442757828252066      -0.105776981939796     
  0.157229376551969      -0.380119954869373      -0.238131668941041     
  0.587225415127723      -0.372254205762532      -8.971690566278057E-002
  0.268207251572645      -0.131959395383115      -0.390359777445774     
 -0.299846987914723      -0.156997229952975       0.164441090741503     
  2.701322257659399E-002  0.372170150408861      -0.392877539908558     
 -0.265691352634202       0.446859834779074       0.422678127373805     
 -0.232051940547605       0.199372649596537       0.638933903981753     
 -1.514081537017809E-004 -0.989602369745682       0.406825343159598     
  0.193891692243067       0.888123383356381       0.696645840847213     
  0.120946952590851      -0.229533441437023      -4.419819120168904E-003
 -0.174075851109559       0.823170082436814      -0.459403568481810     
  0.895169127513721       9.802011503083709E-002 -0.126169220171640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.83668628647404        8.25758269162008        10.1371875134107     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.94475766905788       -5.62417627266807        23.5189417462165     
**************************************************
     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
--------------------------------------------------
  3.693087608368509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88938156658608      -5.034307201707627E-002  0.115288232891076     
  4.935400651933688E-002   7.83105535153853       8.009044229007618E-003
 -4.017826378270619E-002 -4.376104931718822E-002   7.73349223496247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.35014752650205        3.95040182748507        2.16720480551694     
   5.28834301232405        3.81267801004592        2.32508513654170     
   1.40066378741509        7.75200502701399        2.23924285669039     
   1.11054178796735        3.55700053691605        6.05985654504405     
   5.21030601110016        7.70831712585880        2.21289874975702     
   4.89255732105282        3.48309625547584        6.28278661082482     
  0.966612975840429        7.58318495952619        6.03574380340844     
   4.97561307581989        7.39036617960890        5.91479416695444     
   3.12166315889814        5.63442081068410        4.15998896055635     
   7.12035331232482        5.58997703186231        4.22238971217801     
   3.14013575065028        1.78977999183496        4.19555781356278     
   7.01018566413859        1.75051451176448        4.25745776539942     
   3.22503234277872        5.74771384160660       0.251015138394861     
   7.10784794222138        5.63777425076869       0.290866204219384     
   3.19561813275397        1.78390806866280       0.223101971613359     
   7.03010526235191        1.70838730670377       0.380347119792359     
   3.33745523560175        5.55591405369742        2.22875168915054     
   2.76878429923247        3.69284881093078        4.29014376640171     
   1.15360836549229        5.99133563088880        3.82707239784279     
   6.85895477249632        5.73270616084580        2.24747794828138     
   7.25332925900868        3.62707311862626        3.88760753803679     
   5.10911164021687        5.23794152451687        4.39242349538740     
   2.88244385221405        1.98330849966014        2.23970769559942     
   3.47246816816273        7.67543707688246        4.02226891427687     
   1.19991685152909        1.49531753379091        4.42428200863178     
   7.34852181458011        1.44761107488316        2.26727540001059     
   6.92997966363755        7.56401908198349        4.45136091142287     
   5.09388207216741        1.90518417049022        3.97384482165539     
   2.94240257487757        6.01851449287154        6.04834848860857     
   2.74353190926500        3.72071899546179       4.741181819368306E-002
   1.22163932826504        6.04346081981732       0.497323681033529     
   7.43785999636870        5.42079137174678        6.13437219420113     
   7.51186128040628        3.71404509096475       0.525479402395672     
   5.10177946051582        5.33446845582692        7.78426676948525     
   3.36667282972653        1.65051893059976        6.13268127946804     
   3.57349745554129        7.65543246603492       0.579289331425671     
   1.10800169293230        1.46985861968429        7.63884444488149     
   6.66621882344339        1.87456764466982        6.14018905460925     
   6.64400997381313        7.51930957804659        7.80282675655173     
   5.04380794187253        2.05997912095147       0.570165547068390     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.449845294148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.679966656067716      -0.397177640265614      -0.407471927100443     
 -5.525320144501123E-002 -0.128127849909920       0.300618230340775     
 -5.051615426478261E-002  0.404707724363467      -0.185311499761018     
 -0.783151372378545      -0.384808781266637       0.332749262109954     
  0.601066176029311       0.119944424272906      -0.120885075043005     
  0.660136090887281       0.845200054140748       -1.21716389076506     
 -9.627769015227747E-003 -0.333208692561420       6.500571822011085E-002
  0.671690964269353       0.430616374437737        1.11595240354135     
 -4.691902726144689E-002  0.548370462834292      -0.131775549221507     
 -0.257182909363114      -7.750262924418898E-002 -0.426997645129718     
 -0.297374298575318      -7.357599844130031E-002 -0.615123831442644     
  0.874516421237881      -0.801299152375761      -0.577578811637965     
 -0.875952441450206      -0.136601097729122       0.199814220906780     
  0.434674572131551       9.685054389919845E-002  0.519890621612940     
  -1.69786371455285      -0.378473255740640        1.79950641630171     
  0.634080103792591      -0.111578832589997      -0.661497729708665     
  0.573574576747737      -0.555864186763151      -2.100829320828857E-002
  0.336083396393173       0.828493569137408       0.304541531073228     
  0.444342592309251      -0.352704967837239       0.127754509638221     
 -0.435503343319309       0.587193476786389      -6.345112548297047E-002
  0.568474136406184       0.425109535290194       0.426062635052651     
 -5.711641311052573E-002  0.384573021942850       0.455493039061244     
 -6.867880025590720E-002 -0.135350619087715      -0.403493151830672     
 -0.191240308439286      -0.644803184085456      -0.559172338524406     
 -0.644268369360636       0.139550819972563       0.128337708173550     
 -0.460217850164603      -3.976824819537976E-002  8.864229221010066E-002
 -0.495361442903031       8.013413206229723E-003 -0.108943603043081     
 -0.186580107647863       0.247994769529007      -0.495047949616592     
 -0.134517134891674      -0.722026814674097       0.237314072275445     
  0.771996512201903       0.713476385944662      -8.052593428468884E-002
  0.337848937995483       8.617506165947107E-002 -3.295491999596021E-002
 -0.350552319651257      -0.136367553818090      -7.717651409445998E-002
 -0.592489664039905      -0.568619273592815       7.705517229855166E-002
 -0.268009666031823      -0.428856795920169       9.482692329166534E-002
  0.193476902906288      -0.806135549787534      -0.854427507804682     
 -0.404775400787096       0.188870551618260      -0.409764925686211     
 -8.105831395579748E-002 -0.148035535460838       0.362935094099997     
  0.559955619198346       0.317731927074062       0.414714085718865     
  0.288252738640310       0.558467864715422       7.790791148750309E-002
   1.16348064612326       0.420216118229243       0.324588621591162     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5707384715951       -14.0007968764741       -13.5293843171839     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5691771424079       -3.46847487014401        2.26075341892085     
**************************************************
     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
--------------------------------------------------
  3.693087608368509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81685993989079      -4.027971049416355E-002  7.572681903109341E-002
  4.948181990454555E-002   7.86044524815315       1.916615220575862E-002
 -4.022253607052924E-002 -4.380926946381510E-002   7.74201374290989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.29424637227179        4.04432179716638        2.19079395277226     
   5.18502285752747        3.84171437415019        2.27107109467336     
   1.46252701977084        7.79873715112330        2.25408899961090     
   1.02804735105235        3.57072283500964        6.00641151914329     
   5.21188502138266        7.71680086703870        2.12672175863132     
   4.85367900709696        3.51016367852830        6.14524657456059     
  0.947969609064110        7.67542659201400        6.02877507097398     
   4.98683677351001        7.44905246381522        5.98446763515831     
   3.09686596300345        5.74040249177492        4.16465458347294     
   6.98437347815710        5.67701168277378        4.16341677550814     
   3.12187161020119        1.76806261490659        4.07859770582984     
   7.00197225045177        1.72042163213181        4.15981365557943     
   3.18687390764680        5.75105179630865       0.271158348308354     
   7.11744960580914        5.72238669259220       0.341061163653772     
   3.13757347407275        1.78896234226186       0.353632614387836     
   7.10362251489214        1.74157793133254       0.423074222211595     
   3.44670658368815        5.51172425427321        2.17382920514009     
   2.88638555513571        3.75669557568837        4.41431900730135     
   1.16844870696625        6.00386192605405        3.83114114636543     
   6.70632257406064        5.95560965421358        2.27491799416186     
   7.43894554711190        3.73807461696479        4.00576776257403     
   5.07601386724180        5.47219004140930        4.46638346055709     
   2.79275771406875        2.03570546239442        2.20043902288675     
   3.40115904371747        7.65468978433099        3.85156021169107     
   1.10478274832065        1.56933893486162        4.40337315122172     
   7.28039501793822        1.32697784988032        2.35444252314730     
   6.74422493369351        7.66639047858956        4.44961989518656     
   5.09079362105626        2.12009457855847        3.80987954960553     
   2.80537175717330        5.88222842535609        6.08319389650533     
   2.99239813596025        3.82568064608579       4.490288244889441E-002
   1.22468309078508        6.03022335695562       0.662012834694519     
   7.42456307158514        5.45867292209287        6.13495094076746     
   7.27225273271778        3.72072102216176       0.723727178480907     
   5.12354300211161        5.34573369495603        7.73187077939059     
   3.45045292025485        1.45035423835802        5.92198758605026     
   3.44697849573920        7.71853313705152       0.415364366390894     
   1.15654690850878        1.50412250127299        7.72177282421242     
   6.85348216105191        1.97280982791814        6.14314614465981     
   6.84877175282355        7.62356130242145        7.82518769751754     
   5.16356196315137        2.09191326588891       0.724165654587011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.590059297516     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.128250941037423      -0.313652495190564       1.631643615498649E-002
  0.353488821358516       0.388514531434798      -0.169603432740687     
 -0.675631155730794      -3.750122060680394E-002 -0.284795132837064     
  0.225003891938572       0.317308542039422       0.385683749088713     
  0.131433996987508       0.636064226596372       0.220820295524227     
  0.548499955563323       0.542652420163929      -0.247140127780176     
  0.364639262588410      -0.644640188292467       0.230664732407247     
 -0.132388599589922      -0.338771629610601       0.884616311888340     
  0.301438278309356      -0.775249861983718       0.198900936841077     
   1.05441415632037       0.212949675496103       0.782685356853511     
 -4.596798367567467E-002  0.312489257006213       0.226634483021092     
  0.195966233827184       0.647623517783834       0.350379984284579     
 -0.124110595229485      -0.127275443306470      -0.606162857952374     
 -0.443285058373254      -0.524507284649993      -0.141220125679760     
  0.273232340791337       0.473959678063387      -0.912704257918817     
 -0.368887664209795       0.379608888030333      -0.309499860727061     
 -0.206387980229922       0.226008092822642       0.663760353507462     
 -5.077454376852809E-002 -0.158956463453547      -0.299305214644893     
 -8.291580003547243E-002  0.152553640146672      -0.198914265180890     
  0.294678828908214      -0.616869777641178      -0.457818527378685     
 -0.748907509768707      -5.048961061082614E-002 -0.368700659816543     
 -0.104459997104667      -0.355909093724237       0.219312924970960     
  0.219277570358176       5.296089842818389E-002 -9.239099048264111E-002
  0.202665295524067       0.384132481085922       2.380798026470357E-003
   1.03662961401432      -0.411982283114690       6.786003655691340E-002
  4.930063757499568E-002  0.364888689164720       -1.02505000991662     
  8.428668261251643E-002 -0.654963891895932       9.403282491429199E-002
 -0.410872531667731      -0.531112510727041       0.491751441022274     
  7.316059995439107E-002  0.689246061521724      -0.200468614702745     
 -0.488959885290619       -1.23552456887268      -0.113415804121669     
  0.139640778147826      -0.146231667550965      -0.355601802846142     
 -0.338154105120256       0.172985652077327       0.423855796064360     
  0.447175056289252      -4.632274833529169E-002 -0.144709581334830     
 -0.252891852731741       0.594443203439650      -1.684754992055532E-002
 -0.189638154638870       0.552989738451213        1.44027471256184     
  0.202114243595037       7.671281221256383E-003  0.463109591094865     
  0.357539225326513       0.237176448814458       0.145199925523659     
 -0.569737912016999       0.330148385033476      -6.042380468216368E-002
 -0.421463741635700       0.172819661130916      -0.352886786661773     
 -0.771679041611595      -0.878902338962835      -0.950084865691201     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.65582161066030       -7.25177785867743       -6.27023520719283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.25005244204894       -4.75022498268094       0.955380947403117     
**************************************************
     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
--------------------------------------------------
  3.693087608368509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79345857851737       3.951632040757976E-002  3.553037253449109E-002
  4.941220017304972E-002   7.85393793122967       2.470411579521425E-002
 -4.043218997804651E-002 -4.403761867867283E-002   7.78236782279363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.27932754409775        3.83458373714453        2.21453550202316     
   5.23821205034733        3.84723024918997        2.00704392514176     
   1.39150759321571        7.84755660093434        2.18676520383609     
   1.09611867155758        3.65640577296926        6.05986076725916     
   5.25385765554896       5.591245413707727E-002   2.30113843907740     
   4.99226243776214        3.75333221116631        5.96603295387099     
   1.11293996519819        7.59769772052962        6.12511868696099     
   5.07647413136732        7.60799472547902        6.22771910150919     
   3.12901754501501        5.76775789476648        4.06058907419239     
   7.04861282417897        5.80933234891443        4.08343594826717     
   3.12590096410788        1.88957363007839        4.04415629713162     
   7.04471437687236        1.82293898689363        4.12051107214704     
   3.22713722015268        5.80518945439524       0.231670415237329     
   7.09080094051830        5.82461325657728       0.254219195407389     
   3.17281574148619        1.92175681678265       0.163525184278056     
   7.10255990797252        1.85167300055023       0.233307501728686     
   3.36900102105595        5.44574888054856        2.09119704093381     
   2.92684355872249        3.78843203210933        4.54446793105170     
   1.19759722092340        6.09050725289492        3.84029164206137     
   6.82849025568251        5.87258554070168        2.14695714010750     
   7.34788375095104        3.78396066864592        4.00840361504454     
   5.09311841371794        5.48239337560267        4.22359645593478     
   2.66674451408116        2.06393020791565        2.03491230948319     
   3.30586110858483        7.77147388375603        3.64224085199301     
   1.17944670210032        1.49284623150757        4.39649778857102     
   7.24628585053183        1.61745965233250        2.16741092838557     
   6.60008343642115        7.76513934023858        4.25300192570464     
   5.01800090289423        2.05643756261006        3.77886161790811     
   2.87305962823021        6.07506844314095        5.98616574239748     
   2.92415920490029        3.84533936223369        7.71315540822552     
   1.26340224302257        6.09912204220924       0.376210271406179     
   7.20242181275799        5.59825682335760        6.03621819731987     
   7.49306754232561        3.78754837973468       0.527438147418124     
   5.13738022244370        5.45473729900269        7.74417944239251     
   3.34235855308680        1.68299619101707        5.98819548947949     
   3.50911508409813        7.81923182295541       0.546280145751995     
   1.18443408437823        1.59764707808918        7.68044969142297     
   6.73050337499425        2.06293961594885        6.11133352249406     
   6.80373242228859        7.74194257147689        7.77066231649891     
   5.03710570928380        2.07219342257654       0.574953369922133     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.250336600642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.394617978621959        1.27740901568802      -0.399404856245297     
  0.239116138841413       0.776749219347919       0.966590531947933     
  0.507326871594377      -0.479727243981596      -0.265864279688021     
  6.368275999214809E-003 -0.160554603329562       0.445385576874321     
  -1.26855861305571      -0.439599632417036       -1.34307988472599     
 -0.426291204997274       6.825107914735088E-003 -0.362921710998602     
 -0.117106025426303       0.252467725177543      -0.540962773158089     
 -0.777569710289334       0.244576327766216      -0.442796198721815     
  0.270031519737180       0.304424347392941      -0.139058403137410     
 -0.409065022505292      -0.761329301184040       0.310464903200469     
 -0.400568781189334      -0.958847724072737       0.465076954037493     
 -0.653568403555802       0.612768046811186       0.290805242051021     
 -0.637748093982308       0.101239851969291      -0.529754904868277     
  0.679705965953970      -0.544759552845449      -0.244926105474847     
 -0.865662052344475      -0.377609124179130      -0.309260522512726     
 -0.400230598579943       0.418246083763380       1.206130410060926E-002
 -4.331944198839481E-002 -0.275872977938638        1.05943082561747     
 -0.159406096573996       0.316855994581341       -1.07344726880890     
 -0.251737611666028      -0.206361365113838       4.687482688368872E-002
  5.695206662294051E-002  0.473943710064881       7.914229857349202E-002
  0.123847240406598       2.922742688823700E-002 -0.277885756024775     
 -8.114243007769381E-002 -4.503315555719324E-002  0.419271380305580     
  0.944754546777307       0.123211357703168       0.962808725297116     
  0.480053295788483      -0.127420993348051       0.519048115552551     
 -3.373482554349033E-002  0.522901992789939      -0.196924245688624     
  0.342396385653620       0.145670506128787       0.517759359177969     
   1.08552813463416      -0.330370673473288       0.880863829082043     
  0.365410792903156       0.578851926810404      -0.131669585811242     
  0.980214643869326       8.523160502939960E-002  0.303257501352925     
  0.168922492402271      -0.185958844433958      -9.218840861849392E-002
 -0.239167551638706       9.086757535772604E-002  0.167188037868326     
  0.348731680103872       0.144895408064708       0.354961681121789     
 -0.798935417618440       0.482703367140080      -0.373401326623432     
 -0.344873364508005       6.902059622718719E-002  1.329374659418789E-002
  0.929228002535298      -0.809112543894279       0.807375811827906     
 -0.180365624197658      -0.815958215992091      -0.560293593486743     
 -0.433739567453607      -0.391646522273780      -0.294267953245743     
  9.477310866096821E-002 -8.660462070842470E-002 -0.634009595574685     
  0.110609343630906      -0.235847945010643       0.230792925910752     
   1.17775513269564       0.173308979486238      -0.643870256575210     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.63499168310727       -7.83044665748452       -15.1509756464041     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.77466892707298       -2.52339469029021        16.9147490650956     
**************************************************
     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
--------------------------------------------------
  3.693087608368509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76601722183347       2.128041265639802E-003  8.579925316042264E-002
  4.875925308120593E-002   7.78369391270909       6.538008985073540E-002
 -4.051850867626679E-002 -4.413163460810406E-002   7.79898240291290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.45211828977717        3.95437133348569        2.11755547206550     
   5.38184133819686        3.99112856484619        2.37446596009476     
   1.34288440585817        7.70167486905262        2.11673524288608     
   1.19747744854324        3.54838213677002        6.03672843276113     
   5.14119872358877       0.126295807740119        2.04703725315913     
   4.97288440661457        3.63912137081035        6.17797612868484     
   1.19334040934387        7.52261307787271        6.03535505237327     
   5.10010654412588        7.54439710631852        6.07344750447401     
   3.20500380356381        5.76863686135734        4.10580723230342     
   7.13293422133602        5.62210084948426        4.18736967981464     
   3.15654371596966        1.82610430353578        4.06385602889117     
   7.09719633022150        1.81714976821794        4.10951129928309     
   3.24405077191649        5.80067780915778       0.214632108097879     
   7.13741396676029        5.67355526756157       0.207953432403837     
   3.14792070949747        1.83270852034302       0.202376651435533     
   7.09023800429560        1.86563688578245       0.165896505175477     
   3.51218831056495        5.59221455306684        2.15624042691216     
   2.91860036516990        3.82812294235182        4.20377288382201     
   1.30495949349068        6.02228854646377        3.74109697683151     
   6.85345882896025        5.86893444719973        2.25998911728190     
   7.24812593558194        3.77937683253124        3.87620874650226     
   5.14694863195444        5.49862024258193        4.41700075397115     
   2.77334211456440        1.94056515040859        2.09811321650155     
   3.45714157170253        7.68609235427711        3.91559902792949     
   1.23207273365266        1.55685113477139        4.45221098247682     
   7.35736161979830        1.77221435315433        2.15999768546827     
   6.89819225123077        7.66312228621347        4.51965781495355     
   5.08767810110266        2.05539790289625        3.83873576245476     
   3.04822923543706        6.02449859066231        6.06171382805354     
   2.95815793780480        3.75797494044124        7.65658599404453     
   1.33227488378325        6.03562314173141       0.483099188952314     
   7.53931005654843        5.48836269031910        6.09272720488133     
   7.32418705307800        3.78698223882538       0.514984804758464     
   5.11768817342752        5.57906147386237        7.67624483097843     
   3.48072059296245        1.62437912757829        6.15377549619153     
   3.47245818345437        7.71292390587815       0.495278963763288     
   1.24548908684679        1.64573688764609        7.71753825888094     
   6.76515216430365        2.20763221780912        6.09360819934545     
   6.93904015438674        7.71546732196148        7.76889582997096     
   5.16978958698915        2.07948999480246       0.485705568939894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.436959753082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.621816575159532      -0.214560865185208      -0.384383496367466     
 -0.542002297590100      -0.764364330461451       -1.02383050658694     
 -7.960271155960712E-002   1.03871784704698       0.261392472048767     
  9.191585324909983E-002 -8.894657111439157E-002  6.545756749639856E-002
  0.337037785172247      -0.227940624801116       0.428837149239172     
 -0.494378276864408       0.599833479390632      -0.414175369744430     
 -0.207771710087677       0.310495837938925       0.129699584832556     
 -7.701410954907421E-002 -8.073039612146006E-002  4.201471110638503E-002
  0.455933453527631      -0.110470749900423       1.574060810425723E-002
 -0.170032277405750        1.96012582431425       0.250700808371696     
  2.212418962097553E-004 -7.103270966707066E-002  0.316825165045668     
 -0.760209661780622       0.322345558665887       9.517950373476865E-003
  0.268777840968451      -0.513257059900318      -0.179260802225227     
 -3.042393799487268E-002   1.01856392222997       0.301124648016052     
  0.934391100677152       0.589927702790452       7.331428112150463E-002
  0.335962431114291       0.649628264082142        1.23840064992072     
 -7.220094439931331E-002 -0.361224841346199       0.117720643640157     
 -7.116205621104782E-002 -0.739515849293741       0.371471522099090     
 -0.567405280935232      -0.484745687411824       0.346416755020353     
 -0.134425409166718       0.862377052447997       -1.07625183244564     
   1.03012762462618      -0.458089699984396       0.291120461300049     
  0.484365756344116      -0.313027724470098       0.393939735382560     
  0.467960717982635       0.482086175455841       0.682367068623739     
  0.171097109374851       0.435476298574901      -3.355564214981233E-002
  0.242680966499520       0.440934149099847      -0.189095359131849     
 -3.796612306311133E-002  -1.27838506855446       0.606065214572354     
  0.191291890577548      -2.779081287230702E-002 -0.577129272599358     
  0.245330352980807      -0.120300900512532      -0.189211012458929     
 -0.472661406445686      -0.172394349692677      -0.294014979262050     
 -0.206404190031094       0.629179522708727       0.560954218224143     
 -0.331665420855165      -0.666880744111136      -0.274143238292489     
 -0.487696804213665      -0.248920379314315       0.384458925574128     
  8.785848644531195E-002  0.507038820731539      -0.247682550403361     
  0.808295621778053      -0.388756313055337       0.375180214204108     
 -7.877780199179464E-002  4.012659908244218E-002  -1.47629856838026     
 -5.583288301901520E-002 -0.328281869280686       7.704177957154910E-002
 -0.806683427394034      -0.576914080405449      -0.721978413252426     
  0.669254785169931      -0.673800229501682      -0.740511971463813     
 -0.123801209966768       -1.07869537492675       0.186032700846146     
 -0.399816892349264       9.452487284064967E-002  0.301423097069906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9446191241965        18.0695385442531       -6.04949672102670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.961658652463903       -12.4565917703576        8.47912003791245     
**************************************************
     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
--------------------------------------------------
  3.693087608368509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72250589688281      -4.123294443406262E-002  0.106891920679305     
  5.006288428025815E-002   7.90743755031970      -3.600306708404133E-002
 -4.023364637201889E-002 -4.382137049627485E-002   7.74415224825740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.54567334708431        3.97181913518591        2.12424257823456     
   5.46655279457841        3.96484337647978        2.24107059884798     
   1.38759721337988        7.87205088730102        2.04089406179664     
   1.17377277534879        3.54568922787550        5.90213596827848     
   5.14251495662848       6.055959847463167E-002   2.11048565104037     
   4.98788321776954        3.72790239083532        6.11366232377063     
   1.23034215251716        7.49206948416125        5.88171973152520     
   5.11955373567522        7.61874480751001        5.94845048856356     
   3.27736724297448        5.77312938665909        4.02815175872029     
   7.10267012370759        5.72868820561726        4.11930478793696     
   3.17428355224022        1.86189940736137        4.08982029448216     
   7.04084525666058        1.81906001814083        4.15765008261182     
   3.21733876471887        5.75628648061463       0.252568915168409     
   7.15174387859412        5.73804539359840       0.231324601881271     
   3.19985921780273        1.85574124419354       0.147233955919204     
   7.08146931615678        1.79807488552377       0.279185244368728     
   3.45746771456131        5.58791405232982        2.18395516209123     
   2.87360789233511        3.88676053922073        4.21326640775061     
   1.28480117856645        6.02671382482262        3.66021048443791     
   6.81356772016928        6.01509427508201        2.22248264083670     
   7.30743095339466        3.74595628512046        3.88875122871398     
   5.10293857690733        5.47158825404719        4.47238284518636     
   2.82963099277177        2.04327145537419        2.07353122525964     
   3.42498934140523        7.74649568238326        3.80590617152900     
   1.24360266317674        1.65670965364874        4.37870440936964     
   7.35725635756659        1.44449420835331        2.20646848132220     
   7.01614600721444        7.77135677186631        4.40328452123741     
   5.13736324428998        2.12241796449473        3.74991249435780     
   3.21878847706286        6.11267529248214        6.02682020825120     
   2.93850316961878        3.79946236963755        7.68840196934511     
   1.30303836920350        6.02891248212297       0.361899090921900     
   7.44974420087274        5.50126943382327        6.02319352557185     
   7.39495798981647        3.71556511282479       0.576209688132071     
   5.14029451623487        5.43941545374160        7.76081926027082     
   3.42649084503729        1.76343742598067        5.95830115785420     
   3.49325623967806        7.82341482389728       0.484613417586717     
   1.18048433690137        1.42916610088851        7.51598050495329     
   6.71090200555855        2.15627186291793        6.15117307261201     
   6.85963997402278        7.65769432581210        7.71931065488208     
   5.09704414852223        2.07660898061833       0.583210226079597     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.477812175122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.11699923491572       0.155917456480982      -0.426423959481824     
 -0.600001525861011      -0.326154885456789      -0.541187846423714     
  0.354324480935903      -0.333992567062406       0.273642917177834     
 -0.215420783688246      -9.514231209472646E-002  0.949318054819101     
  0.493679043390638      -2.544716269953975E-003  0.131650719337745     
 -0.238971315791903       0.153615194617017      -0.235660097326461     
 -8.630556845229415E-003  0.772905317177571       2.526247595462847E-002
 -4.204093505460550E-002 -5.407554405051414E-002  0.596588351209390     
  -1.16765836618536       0.658927378902603       0.482989893152810     
  6.825973198003456E-002  0.295335366079867      -4.799065170988558E-002
  0.132365670554637      -1.317454883451119E-002 -0.870518813620100     
  0.306897520959653      -0.209960013117160      -7.395532372223908E-002
  0.958876341216228       0.966689548589061      -0.598078714691214     
 -0.506430003858224       1.316668268922698E-002  0.379908805557280     
 -0.611949800951723      -5.486160809408522E-002  0.465492784437472     
 -0.194479156620749      -0.250097984969155      -0.282964084148289     
  0.566944578081762      -0.372517308715860      -0.891555299583118     
  0.442274087016757      -0.792356010505663       0.392285486907312     
  0.166317000350914       2.544413434591443E-002  0.411268153912785     
 -6.397870547088980E-002  3.397008019071614E-002 -0.479433930217619     
  0.267612419644684       0.500397571375922      -0.140214478660076     
   1.70998682233427       0.157521896765014      -0.464010103834723     
  0.270507360669523      -0.502174026751694       0.521469577797883     
  0.340403902029310       0.539413902289201       0.302856729096638     
  0.193357936371997      -0.241450832557857      -2.490885742191939E-002
 -0.670824056109133       0.507886195297171       0.204011683510426     
 -0.909505697886241      -0.457308399353094       0.159675856678780     
 -0.456980679641275      -0.511899882520727       0.231102509949403     
  -1.12910125943204      -0.300364587011314      -2.296747954302880E-002
 -0.318400226420597      -0.202442647161483      -0.215610709849732     
  0.482737659418878       0.225687371048642       0.128471685607890     
 -0.446643122550614      -0.233186186548768       0.268986753668487     
 -4.116643585846505E-002  0.708786840223200       9.733576720600616E-002
  0.415192399733866       0.261963017964881       0.281292215357618     
  0.603632413378930      -0.780716063027197       0.655298705797808     
 -0.104681700658817      -0.571860161289206      -0.471670343704824     
  0.654822621423559       0.521846429932825       0.354657970746715     
  0.179758213870110      -0.500968399544031       -1.05951202800264     
 -0.433640743508552       0.122845702162371      -0.297827348602150     
  0.663548338250265       0.186904962790726      -0.165182834371147     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0928106067732       -4.33891714781033       -3.29902484510450     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.68672758566829       0.341011813601085        5.58246108523497     
**************************************************
     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
--------------------------------------------------
  3.685227223283272E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85202273733838      -2.282716997829553E-002  7.946572964036641E-002
  4.917591471205704E-002   7.87407330465630       9.511405713468959E-002
 -4.011961026837392E-002 -4.369716553862840E-002   7.72220263571583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.24356531882537        3.71255703033855        2.27176468527734     
   5.28096964113144        3.68339641785918        2.19634966206537     
   1.39567158422368        7.59449644950270        2.11739420258541     
   1.10996312703681        3.37461449345094        6.14368913684270     
   5.32757361351572        7.73573736433659        2.27154610219021     
   4.93279287952698        3.45589468531039        6.11129198233573     
   1.05877481601928        7.43226257992660        6.00824138447756     
   5.07878529306927        7.16369643265379        6.12333287625279     
   3.12555592014296        5.56089105454519        4.14244424535623     
   7.09318528246541        5.48658269184176        4.12699280258618     
   3.17447912503256        1.61107870478018        4.09439855735688     
   7.10369955428378        1.53850250477908        4.12031838564765     
   3.23988444904395        5.60758837748449       0.358986806140988     
   7.22970546306309        5.49835029055960       0.323016332400779     
   3.20353875688988        1.61542210066485       0.287046671297554     
   7.19102452207316        1.60304346646497       0.317389924979475     
   3.58965159087941        5.26916832979612        2.28582310479312     
   2.85330741439885        3.61026188486474        4.33977393512094     
   1.19631617532650        5.79313973232006        3.78509226953962     
   6.79031287142588        5.77780132265667        2.17054378056901     
   7.28288706044598        3.49286953264782        3.87881634236042     
   5.17999588837481        5.20086106535094        4.44946116960049     
   3.02040509319174        1.89141969123685        2.17111808796565     
   3.49965127786672        7.50996785944057        3.95058481063563     
   1.24040196740160        1.38839992776938        4.33645214833772     
   7.40450079569576        1.22372006322852        2.24575235983636     
   6.90126294109440        7.36535188365809        4.54305034334013     
   5.19515344595724        1.88975527197168        3.78102924509907     
   2.89983178423078        5.77718786521988        6.12803008597672     
   2.87049912064102        3.61973003414530       8.891512264980739E-002
   1.32616106827440        5.78875266738677       0.762361188791269     
   7.48429183733285        5.28168033096980        6.08001065136624     
   7.35622524635743        3.57321410428609       0.584664251249555     
   5.08872052830231        5.29911425479677        7.52688156613302     
   3.41507958180189        1.36832825182357        6.09623314971416     
   3.62818090537452        7.46547438498752       0.587536449682041     
   1.24017565465640        1.49023330961535       3.283813140430807E-002
   6.80881483375966        1.71757205524400        6.08664528043115     
   7.15399881624752        7.38489832733521        7.73344592291041     
   5.21496579023708        1.88351909131223       0.597480633478614     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.422492229322     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.876660157021664       6.001103507446885E-002 -0.300678494219923     
  5.276362572541177E-002 -0.207633356954060       0.535713081815371     
  0.541895667818414       7.362554741682414E-002  0.959008618639764     
  0.110016059645136       0.272039549687030      -0.591640877181821     
 -0.563268905704512      -0.262609987126923       0.255835840524797     
  0.210105364913585      -0.730684650940309      -0.696023863402893     
  0.285976412304739      -0.163957844487197      -0.236040952024443     
 -2.655816570488493E-002   1.01855822291778      -0.142443050242740     
  0.951891471069534      -0.593227950120622       0.245397468548571     
  0.233804257122423      -0.239053424347826       0.535975375415976     
  0.469271550569258      -1.395956645563188E-002  0.169780561186528     
  4.104929199222996E-002  8.194753220697205E-002   1.01029063339359     
 -0.321048247236594       -1.08883259474497      -0.471757013629169     
 -0.493838321298956       0.822756568295334      -0.480745287590730     
  0.490766798338871       0.359801816193258      -0.111357470300719     
  -1.14863104326132      -0.272382824566174      -0.595492149833311     
 -0.734329768086963       0.545036543649174      -0.455929096048046     
  4.799953506769557E-002 -0.423750474466191       0.384879217176720     
  2.468393408397493E-002  9.851364319646964E-002 -0.163832442171407     
 -4.423593073673256E-002 -0.207397911352306       0.343204645112915     
  0.422127217815683       0.345752276766739      -4.210502398010104E-002
 -0.326436528189895       0.185583151604923       0.329324654081101     
 -0.556777962584146      -0.358126674809278       0.198198364501699     
 -3.678703821944551E-002  0.277211132516721      -4.771808858210060E-002
 -0.388183258104504      -9.414552174132655E-002  0.109798969971810     
 -0.254736983777599       0.376487328262475      -0.335504314102372     
  7.984802702939277E-003  0.954616751625805      -0.625367772952195     
 -0.577915666817914      -0.400356567726342       0.244574177502698     
 -0.379889350488992       0.279661094984305      -0.558700721588465     
  0.545789105236497       1.866828533870014E-002 -0.212113272319342     
 -0.292906188016761      -0.490526271550433      -0.727057732997462     
  0.196749075530062      -0.561097460157193       0.672706759246427     
  5.141527613619322E-002 -0.334883176751814       7.813204876555782E-002
  0.924752978407113      -0.392791149131994        1.20071607678315     
  0.121579373727060       4.129483848268518E-002 -0.326232582972311     
 -0.374193685672749       0.900320367700525       0.173697730582399     
  0.350848865316595      -0.798044859840366      -0.203177677064445     
  0.382428082168216       0.743797270180777      -0.189417288629100     
 -0.723446531208469       0.636768895588917       0.514621878377253     
 -0.101380031836546      -0.450594557587902      -0.447337507857974     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7158665527364       -14.3413221372859       -14.7976554097503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.80669734027815       -11.9132252515701       -1.32397928826750     
**************************************************
     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
--------------------------------------------------
  3.685227223283272E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88470346872213      -3.353682384105763E-002  6.098553466140852E-002
  4.892149832031332E-002   7.76169307759444       7.039456547646220E-003
 -4.076830834063157E-002 -4.440370946730319E-002   7.84706371812755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.22218619386886        3.62071134280155        2.07870039809571     
   5.23396077424871        3.48894728846748        2.15779115857907     
   1.29740483716219        7.49317250627696        2.15592768614564     
  0.864676195410503        3.23909228533145        6.01471198384579     
   5.00575405664079        7.37399485634080        2.13661145087133     
   4.76682367512491        3.37986912041948        6.01610848512408     
  0.845822282373485        7.22580742193043        6.01067797831871     
   4.99386527628404        6.96411696430411        6.08835378183562     
   3.05722939932633        5.31692352641575        4.10067783044727     
   6.96383900955136        5.33302881614333        4.06387102593633     
   3.06436350135132        1.40662827564343        4.10145375361673     
   6.92057421385591        1.44381439333366        4.08358723898520     
   3.06324812767455        5.34083935226573       0.240832201044340     
   6.97412787993304        5.34502176553246       0.256006731663024     
   2.98960556211976        1.40480649533468       4.785552444370949E-002
   6.88918560098278        1.53258444357801       0.221236182952343     
   3.24989187661159        4.96872738921707        2.17131143448278     
   2.82051612029781        3.36171800402369        4.35132824242535     
   1.03547307945279        5.59805311415528        3.86590967448395     
   6.71469463038665        5.62375635995081        2.12523908468674     
   7.30347947882082        3.31774415958309        3.78132247478353     
   4.99364676433978        5.03675909933698        4.32861054011785     
   2.76574454731822        1.59353904974069        2.02232094787555     
   3.30272127497272        7.28183780332600        3.86008023605326     
   1.04007774311828        1.22316990667541        4.27239856666835     
   7.14363395815605        1.11939426129992        2.10729062434656     
   6.73266975603102        7.32002274081403        4.47416896991382     
   5.04216758404302        1.73558064347234        3.77605941261269     
   2.84886014671045        5.59855619283660        6.05726644275146     
   2.77149455125537        3.31738011091044        7.60388864924121     
   1.08257513657654        5.59579120784567       0.406886535836958     
   7.26964443312861        5.12582840325719        6.11955514200825     
   7.25378679108372        3.41833030290524       0.539365343330228     
   4.96817572079041        4.98261453965682        7.77747910078709     
   3.34833059608358        1.03127940951082        5.89309063508358     
   3.30279479815437        7.25677612068440       0.594910445221617     
   1.00855045396835        1.12690888702536        7.74001468744049     
   6.80526660795485        1.81903704682566        6.10677025175239     
   6.59203568246033        7.28258810105895        7.79039026543225     
   4.94026260386380        1.73026492743250       0.347173949775829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.498585998626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127286040635140      -0.682319926696320       0.100144283770707     
 -0.263878306921142      -0.656207777470285      -0.258995926111699     
 -0.737965779413117      -0.350739203652211      -0.217997643146454     
  0.559516031076990       0.368275415286257      -2.504414566478932E-002
   1.02943317056643       0.935995796884027      -6.395761370730585E-002
 -0.122038011999272       -1.49500430321987       0.355808766169481     
  0.361417560876957      -0.523113629902026      -2.909109313583957E-002
 -0.611672988973849       0.820258026634006       0.149346488037195     
 -0.867237683785837       3.299411852644108E-002  0.391598910228114     
  0.716017193690368       1.523716137229377E-003  0.486262946132090     
 -0.217123092747684       0.482797434397995      -0.960415313159140     
  0.806957145008716      -0.119936960279178       5.845299090123233E-002
 -0.549725110673241      -0.420299440103113       -1.46060906270498     
  0.458447814739815       0.421710219195378      -0.543119313975997     
   1.00282243522453       0.391999024501387       0.363139216782888     
  0.184174314427889       -1.08562307990803      -0.468378217053524     
  0.299737013403038       0.384080446267012      -5.120188995581417E-002
 -0.320946476205240      -3.457745032479912E-002  0.110669371313774     
  0.107387886704406       3.891170249421636E-002 -0.345009796043405     
 -0.250510990895282      -0.269385230132381       0.563041302931662     
 -0.380461281373567        1.27556388945996       2.047974706160521E-002
  0.805800173124228       0.294083734338027      -0.132927225855311     
 -0.199707193108453       0.774171266867408       0.528609310281085     
  0.114419757987363      -0.884754732737983      -0.589438849827056     
  0.145020330957853      -0.225582921221190       0.322712151965562     
 -0.191948359639896       4.703070668656445E-002  0.555175555588128     
 -9.182448903208543E-002 -0.896818295652652      -0.353519974837913     
 -0.751356338599824       8.695007669412141E-003 -5.057104749104287E-002
 -4.827872232555884E-003  0.133229202727644       2.066316029424306E-002
 -0.344705437209251       0.395428900039879       3.071614024237482E-002
  0.296623189965523       0.191066087126180       0.364929233853612     
 -0.558167141484284      -9.566974907626387E-002 -0.225705064175700     
  0.113558531768442       0.143258768643509       9.155324010192215E-002
  6.333294168274274E-002  0.418681635623616       0.401281524848041     
 -0.371585960587157       0.580311666742041        2.00145343560938     
 -0.111886483338543      -0.472175015202608      -0.609709862011362     
 -1.631230008292612E-002  0.261432345001484      -9.067851723835794E-002
 -0.490416035762220      -6.974236915624910E-002 -0.475650841007322     
  0.193285149797215      -0.394195995376808      -0.270835209680189     
  0.320477012970681       0.276880655589653       0.297092813315560     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2160770721807       -6.73903099749339       -35.3301459477553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4217565086300       -2.97660701582112        9.33231360566860     
**************************************************
     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
--------------------------------------------------
  3.685227223283272E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80913133533867       8.217741684389426E-002 -2.868749365449529E-002
  4.922809015561801E-002   7.91001457411660       0.128939594306678     
 -4.029129795406658E-002 -4.388416299894803E-002   7.75524899610035     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.05696042984519        3.63218291685689        2.11836562504845     
   4.94012085188600        3.62401460966134        2.13946794559303     
   1.19665920786039        7.55796711205335        2.13542289089024     
  0.957565957455156        3.32300193808779        5.96486869541249     
   5.01005682427543        7.64947517850571        2.13806523333087     
   4.78979190450987        3.53148007993614        5.97542416899679     
  0.816689446925339        7.28681273702240        5.99919632959783     
   4.91725907085914        7.43396156439313        5.95611648083472     
   2.88120383323339        5.62468484993612        4.09615712324578     
   6.90284217246330        5.53090309209681        3.96606659101149     
   2.98598061895066        1.47017626651316        4.02791961368295     
   6.88619986741962        1.65185671120805        3.90698223456609     
   3.01986876290742        5.46349760328596       0.160414465765610     
   6.90234803196079        5.53490028954866       0.221901655420623     
   3.01290329815548        1.57332098008463       0.103895193669895     
   6.87392271905715        1.54921971350521       1.540446874232565E-002
   3.02614503205450        5.12519584424990        2.13816178957129     
   2.76337202926588        3.38855533322485        4.33954971640073     
  0.994925695674684        5.66797951345567        3.79348089920334     
   6.55512424573662        5.77188987672722        2.04437183546398     
   7.11556466247544        3.60038819962782        3.71151234283591     
   4.93101013377896        5.34003857217153        4.35908363994632     
   2.54229354727641        1.66800838923094        2.05292796532048     
   3.20933421214484        7.42727387144113        3.73903149524885     
   1.00836595809666        1.14817446840309        4.27082915445146     
   6.98322756649574        1.25305490697790        1.90501712741477     
   6.71747724774387        7.54753996171840        4.32857184442086     
   4.92505797688106        1.71475056069475        3.59851910640306     
   2.73831492262033        5.85505381296160        5.98959033826483     
   2.76731553676545        3.44504360044631        7.63372078711442     
   1.00049005200870        5.90825991469956       0.372900301080482     
   7.08009778918688        5.26318962893566        5.91703097877105     
   7.06871311067878        3.57299331810219       0.458640644187072     
   4.90076347736077        5.14492460812006        7.81358035853383     
   3.27445834453699        1.30074459067533        5.94273922008050     
   3.18144515160696        7.41739007852614       0.610106482323046     
   1.00928339760579        1.31522628717088        7.53465137943678     
   6.65627115074690        1.98436251644430        5.83987753853734     
   6.51415060713213        7.48487898950381        7.64610622150298     
   4.89679040330350        1.83824147580798       0.302278489517002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.235523227559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.274865255605218      -8.430066248070793E-002 -0.592964073158547     
  0.481210577871062       0.148975668166209      -0.438159854338042     
 -7.954014940336132E-002  0.148454944025177      -7.510216439797374E-002
 -0.418635605404597      -0.262923760272913       0.151078060157705     
  0.264345643061867       0.185360216871333      -0.614858754877239     
  3.160307640351018E-002 -0.116046887654670       0.130522836767807     
 -4.587263044072201E-002  0.411579193219976       0.385955049709842     
 -0.220485886139050      -0.626129123228219       0.252481283674528     
   1.55173241438544       -2.25009658484498      -0.286622895556367     
 -0.707770918128528       0.343402254216914       0.823269922293932     
 -0.798761589013434       0.173642816578614      -0.736100091245131     
 -0.157595254915448       -1.06726795418444       6.405712923427502E-002
 -0.677560841807819       0.921790170654601       0.615378101030646     
 -0.648034871363918       0.254848146021355       -1.02976273478741     
 -0.669676370816366      -0.838191085670542       1.090584328068497E-002
 -0.131927387649125        1.07240262266809       0.570171888373071     
  0.408118722861968       8.221751967198636E-002  7.281569884279346E-002
 -0.121063298503333       0.883763111570744      -0.108094317985426     
 -0.280920200888458       0.108912204346192      -0.102677653670231     
  0.378549003430548       5.079378754848336E-002  0.917633491259541     
 -7.972906450532666E-002 -0.380763650077805      -0.257084782299108     
 -0.467484168084215       7.397360473844693E-002 -0.554329595694841     
  0.505691854033385       0.653576237949183      -8.826880100126970E-002
  5.072920951212870E-002   1.09099788560166       0.460479636807898     
  4.548712282495694E-002  0.755755832897633      -0.105044370065606     
  0.774196099138728      -8.444115011257570E-003   1.05200590684485     
 -0.393954120717511      -0.218104696020908      -0.101008595831295     
 -0.323426364403191       0.112666146253900       0.413749741797924     
  0.261859140630533      -0.306663167471780       2.752737598134070E-002
 -0.315227315477571       0.878279852695427      -0.185970917829943     
  0.272857103302969       -1.06386316699691      -5.876422321588454E-002
  0.440575393716314      -1.131183236733466E-003  0.765942567538203     
  0.465620418995419      -0.182890713166537      -8.709370092357732E-002
 -0.323357451914872       8.588865160925188E-002 -0.654416122270316     
  0.199137602909566      -0.309404871970616      -0.204029172923712     
  0.470381063675084       0.310233089615856      -0.370421930046411     
 -0.638075668659182      -0.432581807650869      -8.876072722771268E-002
 -0.155292612840837      -0.522923710830169      -3.142038608384687E-003
  0.341551809815336      -7.784963550925673E-002 -0.317990135495022     
  0.439737659132139       7.197358308071034E-003  0.342778569507753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.22417049313722       -24.1068725038946       -22.6830490871066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.44124881246985       -19.2662520068213        16.4408121165500     
**************************************************
     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
--------------------------------------------------
  3.685227223283272E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84460693438567      -0.142648458096638       3.892545465752187E-002
  4.911640559103222E-002   7.77854830762519      -1.013042767049456E-002
 -4.069736770348480E-002 -4.432644289510655E-002   7.83340909957614     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08887553955178        3.43052061110518        2.00488109723296     
   4.95972009990444        3.37544331115834        1.87522457194263     
   1.02587408682771        7.26570126161159        1.88834225795278     
  0.798632435205072        3.26368083877611        5.82751052581253     
   4.93155882076559        7.40576705514886        1.97373410701535     
   4.82947603734763        3.25303760928625        5.81893657436956     
  0.840962501645877        7.08871056706267        5.87960809198502     
   4.83792570652813        6.89378597057854        5.96138285107326     
   2.95805240823357        5.28444355425857        3.92033100910598     
   6.85396147662865        5.18326410139398        3.92458438733507     
   2.97134675901193        1.29961254096701        3.83393590711409     
   6.81295160071959        1.35810477298065        3.96261080926017     
   2.93910801953816        5.26923533077442       1.644215069202825E-002
   6.90085559130833        5.30510865802423       6.913257244266542E-002
   2.84926191758993        1.30218488887063        7.79874540600194     
   6.81023519909729        1.33114973802952        7.83737413133985     
   3.21698192762709        5.00831239051457        1.95185813037652     
   2.78370855114349        3.33964229487958        4.14799079838366     
  0.962392955349555        5.55928928613166        3.54905136835357     
   6.54266084247810        5.46170917770415        1.87779392514515     
   7.01471067181896        3.23560043905793        3.64721878343928     
   4.89908301649020        4.99008162249048        4.19668677951028     
   2.61771789833006        1.58816243625451        1.96032059604172     
   3.16601505738756        7.16481314433868        3.65398906421095     
  0.937540894311937        1.18018826990017        4.43840104497151     
   7.12500745599173        1.14358903306835        2.00266915200343     
   6.57047838364881        7.11629154620869        4.24071575062005     
   4.88573601860822        1.66157714539809        3.36299888163279     
   2.63083456912292        5.48967095969635        5.82543073139396     
   2.75013430189614        3.27371785347883        7.46364129550820     
   1.04477119244670        5.50164297027157       0.356815156567142     
   7.06761050654956        4.92628128750393        5.84546051117385     
   7.10035390815268        3.29037675042875       0.252150694472585     
   4.85186099130076        4.98246777243905        7.50393852250501     
   3.34973117299289        1.10379633925869        5.80167300151665     
   3.03441712991390        7.15647095872527       0.191601759962699     
  0.876722318623435        1.24194990704111        7.47753525266140     
   6.63266809304199        1.57696481040991        5.83948585190080     
   6.61893468613440        7.14963364347235        7.60554487124792     
   4.89180721989992        1.52869199157714       0.289160308697233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.404895247011     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.445587172573143       0.391891124282847      -0.560237417845146     
  0.502580122073456       0.575740778265839      -0.169662258709128     
  0.128162700030793       0.549501354277354       0.565971329878158     
   1.12845629422363      -0.672542367069894       0.511216480889471     
  0.341359401118756      -0.333610331731804      -0.260551950044617     
 -0.788416065735280      -0.781858530005405       7.406563753933096E-002
  0.113122238655923       0.843323637579456      -0.475836477460415     
 -0.274864339294469       0.745555430714618      -0.410581607358637     
 -0.357003541718270      -0.575717742080302      -0.487951821082695     
 -0.412170557134452       0.265824840120089      -0.789835383887052     
 -0.464487874560332       0.691203517654280        1.91864443071085     
  0.250188583579584       -1.22593763449351      -0.565406994415445     
  0.294554759058944      -0.794771953262891      -0.734692492660127     
 -0.384538552547779       -1.62991036923939      -0.691945862134236     
  0.419378607259876       0.628042562144780      -0.707129908413292     
  6.843110056995053E-002 -7.019718269415212E-002 -2.435370562540044E-002
 -0.146576888785212      -6.592630192289475E-002  0.128020453683678     
 -0.594479093020112      -0.606246900124564      -0.253780806252529     
 -0.163839358334475      -0.280940052767459       0.211762837276003     
 -3.230024498317358E-002  0.394386127973787        1.07751471943859     
  0.652673169736975       0.885374694108733       0.185012041164259     
  0.135078531877305       0.171974310448719       0.126626690468704     
 -0.355102232716609      -0.189988750145225      -0.900446658111177     
  0.250006297041063       0.645658416880066      -0.252663923825301     
  0.353290239358530       0.136439017344439       -1.08453324683931     
  0.301022137592612      -0.681499695403166       1.955386931210500E-002
  0.247853070878918       0.306873423029619      -0.484850032074856     
 -0.129810406898050      -0.904024647284174       0.947924009573687     
  1.022959970116353E-002  0.113614871562179       0.300880971535996     
 -0.126090610314965       9.258439327741420E-002  0.437792378476020     
  -1.00996105281540      -0.143327748032340      -0.339763145609482     
  0.261767934264201       0.262071334864331       0.773592513590456     
 -1.394901474460203E-002  0.284478955309119       4.597372333161493E-002
  7.258076514577308E-002  0.284830923113652       0.226397134721906     
 -0.112271990636811      -7.505510686802071E-002  0.426541068010778     
  0.428743461985692       0.907478396360542       0.385222618369549     
  0.539371430153355      -0.443541271794618       0.334252734138663     
 -0.904312847466483       0.411421103086643       0.498220323378732     
  0.284255213160707       2.505904084750592E-002 -5.157494000541489E-002
 -6.928583183068446E-002 -0.146302134932212       5.454267134955032E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.9703726818829       -9.83515832433055       -28.5819038155463     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.82897898473647       -4.26070379797378        3.95715160930289     
**************************************************
     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
--------------------------------------------------
  3.685227223283272E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83979144278697       9.428433372383312E-002  2.325354389680300E-002
  4.966552616237383E-002   7.87790953527625       4.911711505676070E-003
 -4.004260294995816E-002 -4.361329130581097E-002   7.70738030538747     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00940099956387        3.56748684895223        1.73645901901487     
   4.96840291278170        3.51355413784833        1.79246024962353     
   1.08521621990556        7.53014396432674        1.79155991000776     
  0.676820537303422        3.16531460708323        5.50670342284160     
   4.90868575443476        7.52502675887281        1.67149665795138     
   4.49717471945559        3.32618642253499        5.67710678142598     
  0.673653931698516        7.14913040014947        5.71505111270773     
   4.73560228129937        7.14541845932985        5.69614177105466     
   2.78909301678794        5.42160914989277        3.78354203675687     
   6.79462328642418        5.37879330817097        3.68627786198840     
   2.81524185873864        1.41358625911262        3.77207810261991     
   6.66873077394279        1.32905319638617        3.86869009114729     
   2.79859914153121        5.28553484718852        7.58118451052439     
   6.69472005838583        5.38138709123107        7.64527503225499     
   2.76967904759032        1.48396856965719        7.60000230568108     
   6.73505194579557        1.41426079814157        7.63728924410168     
   3.09346660255941        4.97634174493380        1.84362277546171     
   2.50584204982678        3.40964631903772        4.03178627492572     
  0.881573528105201        5.59625410169916        3.36741567443463     
   6.27078170047396        5.68371893602237        1.81391855005418     
   6.95486526561171        3.43580703747547        3.40529331924397     
   4.73039499734825        5.13190332445906        4.00161889535551     
   2.54597418232678        1.64363934278922        1.85280155621307     
   3.07455557734452        7.40209757057017        3.46843834777494     
  0.886997718240223        1.17325111603812        4.06953055067272     
   6.97615960664384        1.17450574975728        1.91808266758578     
   6.68659729580546        7.33243057369228        4.18891009098153     
   4.75959646272240        1.79858661374121        3.43276882063378     
   2.43233466128328        5.53305660646923        5.69191732770353     
   2.57720576358619        3.37574398802690        7.34848627828758     
  0.822337724686447        5.57990244475049       0.179110078784905     
   7.09180428296049        5.17424905083796        5.68356041292716     
   6.75387393303862        3.46616661424130       0.193233946028281     
   4.77576789155195        5.04355260194402        7.25354475559050     
   3.16258082856562        1.23851883080372        5.64112349858458     
   3.11364082796536        7.34550531124892       7.248378482110776E-002
  0.816263808340676        1.12995076197163        7.25784681227081     
   6.38889634434099        1.71070996660593        5.73618406525062     
   6.53990871830379        7.32200987510216        7.30043827452481     
   4.80480220198769        1.56100633548253       0.227587712151521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.311824521799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.280879122774852       0.105568717355737       0.317079610933241     
 -0.243704548902383      -0.366798986958634       0.641938731383222     
  0.226462750880759      -0.662431138826628       0.484043390437759     
  0.133686777108218       7.961224445291533E-002  0.696676854214034     
 -0.736942356766134       0.537065295912095        1.01279993340591     
  0.686940595413478      -0.323502721008376      -0.727456127105754     
  0.538989222603080       7.722388962610549E-003 -0.219684968318825     
 -0.423859508031321      -1.682171585116152E-002 -0.216125139590020     
  0.426299608852639      -0.820079607409341      -0.562154173636658     
 -0.800815282306706       0.128744111306006       0.936810048496222     
  0.244490798220379       0.487962872264454      -0.275900746067117     
  0.165465728940117        1.77435684834057      -0.898719854208664     
 -0.292146988312699       0.593340281976366       0.314788908699179     
  1.779967511832872E-002 -0.461198837579123      -0.607448882487316     
  0.566008171382877       -1.67297816243033      -0.118670799667852     
 -0.732434371068911       0.649569922940236      -0.176649435364703     
 -0.513373828282928       0.786104498087741      -0.420603835363906     
  3.879778335538473E-002 -4.107214891625521E-002 -0.185800764466377     
 -0.488264702935639      -7.504002225777812E-002 -0.315423627975170     
   1.08215278060311      -0.383501371936129      -0.201682509878799     
  0.519656487305061       0.353424363182049       0.354634655815425     
  0.522475542125540       0.364463116432364       0.613968769101613     
 -0.461929395999492       0.231347617870588      -0.978697829727541     
  0.360179512435649      -0.797243103531766       2.813243326960106E-002
 -0.684796907778420      -0.296123062904084       6.593577770027391E-002
  0.140219081576047      -0.503103389160165      -0.600392650407577     
 -0.972996749522347      -0.323844748083244      -0.572937875565241     
  0.155546298897706      -0.854608085857693       0.410711526437208     
  0.651321894528294       0.317601206048942      -0.278232740919057     
 -0.370295118352434      -0.104987982006504      -0.134058821093453     
  0.625707645050978       0.166382410870394       0.458493840898880     
 -0.173464635810713      -0.259571423623315      -0.155025292517376     
   1.26201401528889      -0.455456150803512       2.000992524936785E-002
 -0.667622995933811       0.960878728824344       0.206676597742374     
 -0.117502021343984      -0.215474785380088       0.892405293325852     
 -0.206894667029124      -0.235865131580888       0.168075776075374     
  3.404325480544338E-002  0.516421524732296       0.620252546828706     
  0.236323068675873      -3.303283448088984E-002 -0.555365655430130     
 -0.161653872653439       0.368006414397351       0.230935173039728     
 -0.307484779937148       0.481228097084621      -0.277579900028385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.89355518921651       -2.20080970416774       -6.25720271617067     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.57712033833891       -7.44287355069393        6.94138610717939     
**************************************************
     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
--------------------------------------------------
  3.662065391176244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82690108216944       7.197101903396642E-002  3.943199697259160E-002
  4.987115687127570E-002   7.89221143088356      -1.745790953464683E-002
 -3.994998175823962E-002 -4.351241087556362E-002   7.68955262446326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.979542569555830        3.54401925398094        1.70870943845199     
   4.95748240416620        3.54344413606075        1.81235118544903     
   1.11016240229673        7.53885101578554        1.79452548271019     
  0.724782573588832        3.14514704805152        5.51539996174519     
   4.86868641717001        7.52861921961290        1.66086152525720     
   4.48529299766822        3.28718040802205        5.63427001277777     
  0.700841514533712        7.14650882231498        5.66467535011830     
   4.70277554882020        7.12837941868152        5.65946971602421     
   2.79236219919503        5.42726965275581        3.71720555700765     
   6.77893072068932        5.36780299717487        3.63718672471115     
   2.80787168301335        1.37319170985619        3.75995996231675     
   6.63685939773246        1.35249684369696        3.84362583568503     
   2.72592151548670        5.23615587288757        7.53686241884649     
   6.63703701497281        5.39014392906487        7.61018239007929     
   2.76633916832759        1.43803570666703        7.57903900379733     
   6.69997897075265        1.38278219193814        7.63531796369947     
   3.07669572554393        5.13287111151167        1.83144336616133     
   2.49236887485123        3.40406937491974        3.93858360998433     
  0.798207607365012        5.48815587644186        3.27575072081136     
   6.18992362328637        5.65352045531249        1.75975974353399     
   6.95500088786177        3.40866871703128        3.39177332661659     
   4.75899045213024        5.34277709296162        4.08614844154740     
   2.51358995788862        1.68308398669609        1.72378829353983     
   3.10781161578212        7.35021224227680        3.38200694214877     
  0.858793300633743        1.09863754403348        4.03832157439555     
   6.93443010061364        1.16512270132240        1.92319805474809     
   6.70602181348031        7.27118473763679        4.09189502947642     
   4.72023039051612        1.80137557110473        3.53557330769194     
   2.47179177756496        5.52119869266296        5.61295634624818     
   2.54359883815845        3.35311702484238        7.34461754514079     
  0.902729466305558        5.62746207696077       0.288640924843858     
   7.09733039050052        5.06272202574188        5.66469251404749     
   6.92123013250306        3.37891014604087       0.212543988818652     
   4.66716252469547        5.14607339730288        7.18544729982245     
   3.10988265234964        1.17925940002781        5.75053525066523     
   3.03542767714756        7.31004501327433        7.64159478215440     
  0.800501998795361        1.24818492833631        7.31600279102232     
   6.33074070329141        1.61120125550253        5.66936283833332     
   6.58475856592726        7.23391738265299        7.31273031671109     
   4.78294264440112        1.57775546724801       0.103339366232704     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.241752442147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.339414413006701       6.138111177497566E-002  0.249596227638331     
 -0.151878607385837      -0.538014862538939       8.048251879412335E-002
 -0.294432868241546      -0.661368658546697       0.136656057655183     
 -0.247235699953454       0.109847718414691       0.475532580111440     
 -0.505493608831698       0.199958690903580       0.464419675506027     
  0.571689786442678       0.101874454117499      -0.181779178633262     
  5.880081593377726E-002  0.129786722736008       0.109800903281810     
  0.100267180621712       0.342362403371287       0.107155475448962     
  7.429453608288906E-002 -0.752763975439645      -0.393728619815916     
 -0.777993689510042       0.118193606780176        1.40348191450066     
 -0.100398394968867       0.743264945445109      -0.136836808341260     
  0.596102796142716       0.452074461902237      -0.963750144296813     
  0.572055950664569        1.74117064006884       0.595731395257562     
   1.17011805131697       -1.40118852135724      -0.565509801727640     
  0.147670892006481       -1.00256056747317      -0.418679108866361     
 -0.463317128197175       0.344248180243771      -0.494211596393101     
  0.230351768294003      -0.247637505592906      -0.410531124363203     
  0.386332721143895      -0.475799870086182       0.146024997661332     
  0.510279218348977       0.323183667231869      -1.783690971518149E-004
  0.690795151135284      -0.479114361195932      -1.426651830708326E-003
 -0.283724720408236      -7.381867482030709E-002  0.292184596895472     
  0.204490572463736       -1.06049276182938      -0.245137305551029     
  0.230435000350199      -0.466817257067658        1.38944491166176     
 -0.127662766050714       0.411981618543985       0.412911455619407     
  5.000246152560841E-002 -3.898635997211617E-002  4.133330358342280E-002
 -0.147067892560373      -0.572221119794878      -0.604636462840284     
 -0.688598247815299       0.693102250185285      -5.764320996410056E-002
 -0.202000673889720      -0.478256198282468      -0.373737735753652     
 -0.186032993066349       0.264518974638016      -0.297062633272605     
 -1.154398507287501E-002  9.607957136424082E-002 -0.432735157956480     
 -0.775028472351878      -0.207910366440178      -0.618545816393100     
 -0.123830483383090       0.290761791229019       0.156911628604152     
 -0.288110018674458       0.721190418565278       2.113817259415098E-002
  0.335629322003591      -0.212211469554321       0.117893071728675     
 -0.303166443952998       0.219724713123545       -1.74603711902368     
 -0.129432108094013      -0.306666095425114       0.885214835408499     
 -0.235461855634920      -0.660395887866348      -0.145256489852574     
  0.581371391567759       0.336515983704840       0.353399784862862     
 -0.269492997972935        1.40359692813521      -3.713728361923171E-002
  0.138545480920261       0.529540507105338       0.682472022600362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.73220784257644       -6.42701840371641        2.39768803579518     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.95746647509871       2.759303068345595E-003   1.95840233485244     
**************************************************
     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
--------------------------------------------------
  3.662065391176244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78938073242320      -4.879404810829787E-002  8.298046139382044E-002
  4.882031480026838E-002   7.77228720652445       3.960111409937023E-002
 -4.058555725558913E-002 -4.420466205981607E-002   7.81188788016510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.968760898702497        3.36529522678537        1.83017608730387     
   4.81680510698750        3.37069358458923        1.72772866624029     
  0.823074130446852        7.20345044726497        1.70697078210241     
  0.722228796196364        3.17612595140606        5.73227042388054     
   4.86196010311978        7.28388377836831        1.87150679699976     
   4.60420298012975        3.22125145969758        5.74311161115939     
  0.618045639984043        7.01895813940759        5.65414612656616     
   4.68459671400720        7.02883889438323        5.80396501103719     
   2.74778811716834        5.27586779273812        3.79198071627606     
   6.69196493588689        5.08461126740261        3.82419377677749     
   2.82705946455270        1.27351588202172        3.79756997616530     
   6.64792603647802        1.33971333049274        3.84109815398718     
   2.77643977717531        5.14992652912009        7.64160040303658     
   6.63655737412346        5.03306609853434        7.76880310709201     
   2.68061341717250        1.26808172233275        7.76166121706529     
   6.67077931796532        1.14199088614025        7.72456128646067     
   3.09260266605813        4.92231280245922        1.79293099513793     
   2.64184297823664        3.23335864896899        4.13291524202228     
  0.797068467368339        5.47675228518736        3.57253097666178     
   6.23131433230842        5.40429298043982        1.92403288822184     
   6.80727375076930        3.17177394351578        3.52498447139268     
   4.67029796197084        4.95362909167852        4.06426564111977     
   2.39651389926564        1.56233997416419        1.93506600936692     
   2.93100766992434        7.13810790486458        3.49769091377677     
  0.794306495444394        1.07035362462807        4.31446989704931     
   6.91451141370220       0.997043727207774        1.86756588928170     
   6.48478449012866        7.12386986609943        4.19777821615577     
   4.77699035301709        1.43316565676116        3.43311752974725     
   2.62088955640959        5.60550804521075        5.77524014652449     
   2.57333970993275        3.19985423997364        7.50417654022314     
  0.788243940098934        5.37328947160753       0.109452845926430     
   6.91014563425968        4.75862644156074        5.79772670022354     
   6.90065150050076        3.16302275135932       0.342781386629797     
   4.75120942029846        4.89803333725858        7.41467733074435     
   3.16990777078196        1.20207836267169        5.72215140610331     
   2.93361961090357        7.16781183737681       0.275310527204556     
  0.807591825997719       0.949106233094147        7.44168716101348     
   6.52780877392490        1.63414541928443        5.82653763792487     
   6.53207061381574        6.94947475123213        7.55604240971116     
   4.72924927920602        1.46070440521559       0.305489974970285     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.895212599855     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402828523082802       0.378288660904253      -0.135745638233508     
  0.276620438283846      -0.670932509120543        1.19018660476736     
   1.20266498346669      -0.401512113239940       0.693416816601752     
  0.758397139528492       -1.16212534309256       0.311805899504463     
 -0.995614354087292       6.317115463071603E-002  0.342941014132609     
 -0.121506184340991      -0.666377106647546      -0.587362145668290     
  0.375845953670293      -8.062738851980807E-002  0.541805099543871     
 -0.287889644736411       1.160277945650555E-002  2.871615729024029E-003
  0.808913991810635       -1.08048284578217      -0.153498450922391     
  -1.35688498375380       0.474626888722100       0.363664814892808     
 -0.710446563614592       0.276560511986771       0.581660011108252     
  0.553096192881723       -1.35089814122005       0.346755898258270     
 -0.359498470911959       0.613105936086817        1.22184843663414     
  0.221832375720626       0.299533764065635      -9.983940565986481E-002
   1.00589815183699      -0.333181122614156      -0.345513274426716     
 -0.196661421250487        1.52910011934557       0.378615637039174     
  -1.13463490001025       0.197858913711124       0.453544806539121     
 -0.721565690228569       0.550270018441594      -0.413634927661172     
 -7.928228599155059E-002 -0.586850023808856      -0.479657835120097     
   1.27639732115086      -0.254175724086590      -0.553519722302134     
  0.779390931199964        1.08791038411743      -5.027930518328636E-002
  0.792177429810689       0.429014327430418       0.361309330129185     
  5.473034996821734E-003 -0.155662269835901       -1.07841951781580     
  0.445155511474310       0.483264247035541       0.113666413787870     
  0.561572513733254       0.959511453150315       -1.19059257611105     
  0.139153081443563      -0.257422185969269       0.299599452612864     
 -0.341879372267253      -0.402403314931732      -0.141562335167838     
 -0.902351601183992       8.042942976350843E-002  0.170184832628509     
 -0.288891891110014      -0.455740275728741      -0.645883692950263     
 -0.224505623231315       0.421987221036418      -0.325637914136454     
  0.952270333774685      -0.248096017347755       0.231488135850537     
 -0.289080210909325       0.506411481284863      -6.780490538290751E-003
  0.254996118414080       2.077845309368649E-002 -0.371737936059456     
 -0.755895874304635       0.245419522288539       0.131520870250684     
  0.277661264960356      -0.892278717917179       0.931784786365318     
  0.365473065686923      -0.381799721370465      -0.317351255660329     
 -0.520592664383094       0.364594730543146      -0.117987470956414     
  -1.00917697094403      -0.223953868767647      -0.263433078246318     
 -0.408684563327197       0.918231848537804      -0.480956931827637     
  5.659889923034464E-002 -0.310268091860818      -0.896079083497223     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7475268868784        25.5924182862239       -17.0190035618300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.08850175550934       -11.8492420284725        7.51165240447902     
**************************************************
     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
--------------------------------------------------
  3.662065391176244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80599942027820      -3.501387872128191E-002  4.769801858516128E-002
  4.824491790155896E-002   7.74812748594049       0.121584433821922     
 -4.057589844212812E-002 -4.419414194835061E-002   7.81002875655049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.950693547262968        3.32330822965713        1.88120496669489     
   4.82695314557325        3.20799868147273        1.85630420700627     
   1.06410117889340        7.19756895235946        1.87311219399620     
  0.865806991445703        3.12532907325310        5.74811144465845     
   4.69958105548122        7.19711241166127        1.95944314317058     
   4.49951902826476        3.26646926344672        5.68502192321752     
  0.673154052307719        6.97526260475721        5.78032845517548     
   4.77591857008605        7.01669496873971        5.88301336840982     
   2.75683402785592        5.16102941937429        3.84872937085929     
   6.74710560683593        5.17682592703507        3.86520990150893     
   2.78032089673024        1.28355864931689        3.75944651506593     
   6.63590824206201        1.22519613846601        3.78672088001448     
   2.72434736541134        5.15610142386945        7.74311514560788     
   6.66139740359917        5.18329323591633        7.74235389809338     
   2.79928257443544        1.28511757229843        7.49859086858094     
   6.58558136130525        1.40989820767040        7.71791601419207     
   3.13263778262360        4.87073014179197        1.81372718113856     
   2.59599257388495        3.23979665055297        4.00932790048740     
  0.885471166826573        5.40692703658871        3.42451299466792     
   6.42592662546410        5.50495750077611        1.99916219142537     
   6.90887890178502        3.25495968227650        3.58485370897445     
   4.71263485080916        4.93185532721846        4.09010026884567     
   2.57629912451384        1.47246492154095        1.76592397904234     
   2.97008791736987        7.02812883369388        3.69023168829270     
  0.776108008677373        1.02910016186744        3.90140459270622     
   6.81965538733264        1.02899084621936        1.77013566791368     
   6.46008008240626        7.08561855292286        4.14484481741473     
   4.70632513313736        1.48923509548848        3.62507400250432     
   2.36957633105921        5.31680285362844        5.76414198531201     
   2.62358959719733        3.20010547719886        7.44674177149650     
  0.857013773884925        5.37858250698721       0.125122089186557     
   6.96747421047712        5.05801287291660        5.78964036583108     
   6.83010384601662        3.30067398520543       0.150371282061330     
   4.70199365083591        4.93291471034336        7.50370655430497     
   2.83215434246817        1.12361029621067        5.64797448580840     
   3.07375869795430        7.14212562492198       0.209228033658909     
  0.757762847415724        1.02506270658799        7.27016447318173     
   6.32552960585661        1.58275035172885        5.73729899533123     
   6.55138762794099        7.11377757288283        7.52051711448502     
   4.65600648869948        1.50623334887295       0.195643035034021     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.953891606863     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.320847212192885       0.228747040810749      -0.199578611469568     
  0.344673939019089       0.753340025786711       0.118426641554962     
  -1.08815440873779       0.438794492957201      -0.301006463222164     
  -1.20696761884812      -0.387947796525185       0.175726695401281     
   1.18094803784023      -0.223868545095715      -4.958625173141762E-002
   1.05279172346050      -0.478487320450573       0.320055385926876     
  0.295463162380679       0.958831775659861      -0.156399885478367     
 -0.425900699995583       1.828748702079572E-002 -6.424595794112342E-002
  0.548271383571916      -8.906124998426776E-002 -0.503997487551662     
 -0.847188046413702      -0.161835178736368      -0.607769481361661     
 -0.809651269954002      -0.664100254153751      -0.154632426661298     
  0.253784190264603        1.22052400460268      -3.832211506852709E-002
  0.698722743050504      -0.320422153665170      -0.625468660723052     
 -0.211651302305537      -0.114472554035796       0.813969271423830     
  -1.57730685094850      -0.524355524421150        1.53547802191340     
  0.295538466869025       -1.90563766417088       -1.15635243495507     
 -0.721964290072418       0.396233394585649       0.844940060096614     
 -0.491070582854309      -0.285658307215790      -0.183418680605032     
 -0.383941554330395      -0.380719018035516       1.774147194814804E-002
 -2.141787257597260E-002 -0.411122288284187       -1.29229227725951     
  0.372291593341446      -0.289681127222635      -0.251109019468922     
  0.200610392982802       0.354866859473428       0.433056435764364     
 -0.303039114189092       0.172045735982925       0.361743605766667     
  0.456690687630683        1.04481171545696      -0.349415695401298     
  0.385899830508260       0.304961646893926      -4.452325246028456E-002
  0.422828148600553       8.407746319554198E-002   1.08593086924904     
 -0.158143608828471       7.425593745655623E-002  0.208223451959710     
 -0.241618189272443      -1.642682374243180E-002 -0.410143379753567     
  0.609112992618493      -0.186443100329024       0.173506182127909     
 -0.543527860498489       0.310324006678383      -0.230339306636215     
  0.104111211958523       0.117373994204869       0.519363419576420     
 -3.264016684592707E-002 -0.838524503974109       0.415026162735050     
  0.420067833605069       9.188976587369801E-002  0.489608907143744     
 -2.439073409719194E-002  0.430481576157777      -0.574940097814519     
   1.03096359377203      -0.398924051412422       0.104738512510593     
 -0.199741521303893      -0.366352229525316      -0.280821616319329     
  0.323343533378948       0.987525901607018       0.620231694447621     
  0.162350616855588      -0.147068465116496       3.331984416398848E-002
 -0.676435499140517       0.209898417738001      -0.320673375623591     
   1.12741863895083       2.211977720531235E-004 -0.478511149041906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.353580958149127        7.41832824614922       -18.6673317691337     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.33023190638437       -17.2680355942939        4.20752999000641     
**************************************************
     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
--------------------------------------------------
  3.662065391176244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80991877206128      -8.640455014872810E-003 -0.105515428765095     
  4.945016965880118E-002   7.83535112652774      -5.376903697646568E-003
 -4.013271363409435E-002 -4.371143736094970E-002   7.72472476506758     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.908572343307661        3.50241331499674        1.72432014443763     
   4.90910351215756        3.43478434150839        1.60959449698578     
  0.985099726386804        7.24927592683443        1.71017572295854     
  0.720520927275825        3.08516954061135        5.59318111607870     
   4.96672689259953        7.30477200695826        1.66247817363893     
   4.64442308602060        3.09570366704763        5.58112104264725     
  0.774388223891018        7.10072871004840        5.61354063934733     
   4.61639880375343        6.94816069616431        5.48996365877990     
   2.87591189196604        5.26769327831999        3.74590452648539     
   6.74136314618637        5.14319940570305        3.65679398883263     
   2.77083495090701        1.26536461282193        3.63924426314837     
   6.65921446946714        1.27153073351091        3.64904089924435     
   2.76130733867400        5.22559942999436        7.50640510991069     
   6.69024609949344        5.18244532135206        7.40442791694679     
   2.73095257013289        1.23436386934961        7.59665668742249     
   6.64010958899432        1.23603338461242        7.48166148015885     
   2.95131250642467        4.92031840606931        1.75821913841929     
   2.57583118251132        3.28952479443472        4.13298122361712     
  0.944211958773488        5.44232630424177        3.62009157980196     
   6.45705777042981        5.39994733931684        1.67341719232980     
   7.00523689163837        3.17450048878613        3.26850429240880     
   4.81924410874445        4.99132956412307        3.86747099494416     
   2.50814373999081        1.78567273529418        1.78255201686195     
   3.15978017003214        7.21074561075469        3.13378896549723     
  0.821984088887713        1.02168624061877        3.93852535747714     
   6.94852413478011       0.970684814130951        1.66415521105727     
   6.56165622907694        7.13257820738464        3.90756137988091     
   4.76427276640233        1.64910015610694        3.26184211884027     
   2.66697454205942        5.59459856366139        5.68039850447238     
   2.52688074229983        3.18518541683679        7.15656869747518     
  0.811075826562311        5.59973068108023       6.449309542924238E-002
   6.91274234081002        4.94129439858990        5.50464713065231     
   6.97408449907466        3.22675640178760       4.327580661942746E-002
   4.76005104573389        4.83692637307407        7.21099245287177     
   2.99366287262054       0.926093424897028        5.67614156992771     
   2.95660861171836        7.21305946404106       0.205090055619770     
  0.799687001963455       0.969357223343882        7.32373987205702     
   6.52668959553796        1.56510879816983        5.55012169348134     
   6.29851105665950        7.15156711390249        7.20623572640869     
   4.75504698009611        1.56671690748756      -2.263195721309282E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.357842911217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.417547282574696      -0.247615885570252       0.195102375467212     
 -0.388291437686041      -0.680509284213182       0.537870399767686     
  0.428712338284497       0.406849036626462       0.808641188678967     
  0.585988987410391      -0.277126999745612       0.183684212631966     
 -8.753000995757376E-002  0.361855504326621      -0.371236471612911     
 -0.899949030638752      -0.233144413622814      -0.278548812812151     
 -0.554464280129324       0.261755888120933      -4.159561946772504E-002
   1.09857502531353       0.599302019412270       0.672073369139335     
 -0.686181921247622      -0.967718600656234       -1.22913776187982     
  0.350739867744680       0.539431017209284      -0.992725123965888     
  0.308693703022403        1.17124769328958       4.315191977722497E-002
  0.665120334905317      -0.168376564312933      -0.919402620705594     
  0.214690346685329      -0.551459888655431        1.20228893111913     
 -0.344340795974980      -2.585992939471612E-002  0.239825948226828     
  0.165988377629662       0.960191398211011      -0.300475263717938     
  0.456835133246469       0.147308016784234      -1.228667523562984E-002
  0.233398111439522      -0.167881312157150      -0.251086436922953     
  0.282257905239580      -0.367091778990156      -0.288420440755536     
 -0.421420101036070       0.195805206355693      -0.532682599094302     
  0.415288888406983       0.152331740617758      -0.164306272906084     
 -0.270382442339859       0.914473716864063       0.699127011690238     
 -0.750110100031243      -0.218737173838192       4.902401602077266E-002
  0.106248589788625      -0.928890758481534      -0.425983600566519     
 -0.639548538996573       8.047281470634333E-002   1.57786551978012     
  0.478740297467691      -6.763708048409496E-002  0.179385658849313     
 -0.360559138394284      -7.593896772485707E-002  0.244322072046849     
 -0.588976947506188      -5.687359174328364E-002 -7.962438616865437E-002
 -0.371992373443833      -0.551212511976474       0.634930046902307     
 -0.257019599265744       7.521620927890650E-003 -0.983059324712009     
  1.174038074908375E-002  0.970743416174417       0.309320748564419     
  0.414763928217553      -0.603978334958919      -0.514910209302705     
  0.339617607945339      -0.265494611430429       0.947274071746106     
 -1.100595309172884E-002  0.399270404678499      -0.408097617787696     
 -0.421821310464108       0.501074133496385       0.329629777371084     
  0.192331768890446      -0.264015448452003       -1.04746130002073     
  0.500733188238143      -0.639618294185018      -8.220704646178643E-002
 -0.265114476808850       6.492909316756636E-002  0.203481550103513     
 -0.475138826917951      -8.273359955650930E-002 -0.221503171663007     
  0.272892027550066      -0.411684314037546      -0.192787785283634     
 -0.141124616342503       0.112206150524705       0.276921850807777     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.32416700711264       -2.58444492451440        2.44649709952603     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.920809335841247      -0.472730486514661        22.6116293977144     
**************************************************
     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
--------------------------------------------------
  3.662065391176244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79798547071692       2.837160669377155E-003 -8.235524755020671E-002
  4.963931164253424E-002   7.84936739417473      -2.490000469710653E-002
 -3.994760267114868E-002 -4.350981963995054E-002   7.68909469896749     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.955521923350386        3.49507592389801        1.75902987760562     
   4.89541664682496        3.41959253192455        1.63641097787478     
   1.01468109223853        7.27290383849764        1.70379186466306     
  0.807988300099770        3.04973487776150        5.58740664885612     
   4.95602642832036        7.39020361737546        1.66423214561144     
   4.58412908240398        3.16123956726119        5.56115788406097     
  0.738432113845004        7.09141199881834        5.55975744577180     
   4.66625181213562        6.92388616910098        5.46206346732787     
   2.83885238018377        5.17226747754458        3.63429888469519     
   6.73896608468532        5.24764854729949        3.69251909414835     
   2.76383400706065        1.29218109281262        3.65150811043594     
   6.73304445900868        1.29754547902117        3.51090163247200     
   2.70299141846309        5.22939295190877        7.50278033522260     
   6.67611142298577        5.17909142419938        7.46561003740738     
   2.75136197484285        1.26641916671069        7.54110652165985     
   6.62477648511744        1.32886054827100        7.46757632993249     
   2.94212430545073        4.87371940420362        1.69568590824056     
   2.54327367314904        3.25163672867807        3.99304610026697     
  0.877886579819680        5.48891572087304        3.55738869769316     
   6.56132464165796        5.45406991863437        1.71967607828463     
   7.00677281296164        3.26694896277967        3.32380787540006     
   4.72866698592780        4.94072260552775        3.72654016156565     
   2.39341636023639        1.49400017016600        1.74965385258573     
   3.17757568792321        7.16202827787229        3.36468805734481     
  0.812663616193238        1.03893495413105        3.91418099357069     
   6.82076477960951       0.951891741171265        1.65676006078880     
   6.37567281169572        7.21663858127007        3.90207121448314     
   4.71356311264020        1.65545379884311        3.38144444027973     
   2.61389875890368        5.55615966440722        5.57695728265850     
   2.46462367850811        3.28815802205672        7.22970831952492     
  0.871293742722340        5.44660260458908       8.207718676426094E-002
   6.88413782288621        4.94083520405844        5.57738399134679     
   7.04913560302670        3.32102013139533      -3.120004692464182E-003
   4.68245005710163        4.90002543223425        7.22157126064677     
   2.84257710605492       0.792210876671458        5.47580474225697     
   3.09903659001839        7.21617462832161       0.197752249133745     
  0.760684156478875        1.01249723888886        7.34674219616110     
   6.43801089720571        1.70120641000501        5.55509373807744     
   6.34879916255945        7.09160576963411        7.13793352820277     
   4.71387845299873        1.62397374496701      -4.938615008235994E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.447979029530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.184711197346307      -0.423269132494749      -9.378900760762000E-002
  0.210534108263060       0.128355015397907       0.774422223369074     
  0.527038756999767       1.661005606211986E-003  0.394782763317246     
  -1.04249836993691       0.249207273340962       0.219626619432911     
 -0.795242730282707      -0.767197597366873       0.182188627691360     
  2.874966681179605E-002 -0.134482021966419      -0.598569249706883     
 -0.108883756393776       7.919595258126434E-002  2.671877399843620E-003
 -0.570860074595481       0.552849571042061       0.595343872292762     
 -0.506017845465251        1.07754997509540       0.213023717300129     
 -0.443478095177742      -0.670205060501552      -0.963491041071273     
  0.256726001261351      -0.846507927866403      -0.440075871820548     
  -1.18124120449814       0.872187823381762        1.48825097385443     
   1.16635150918427      -0.137077560868586      -0.380724267188075     
 -7.108263907027147E-002  0.176640211693697      -0.205660626440631     
 -0.677981477408986       4.302487884587259E-002 -0.659622472408306     
  8.334113050342906E-002 -0.451466816022699      -0.886161924596731     
  0.259312870694045      -5.196765513931999E-002  0.613781560784807     
  6.226135745297837E-002 -0.307421219702403      -0.224687325866321     
 -0.100207094708625       0.366575820703043      -0.402039612438595     
 -0.275965312816000       0.286514912171748      -0.175880329715748     
 -7.281760814751385E-002 -3.973999441280597E-002 -7.606206595322061E-002
  0.798413735368504      -0.310560043902828       0.579238187120442     
  0.571184199798504       0.506874948155154      -0.179646626136251     
 -0.451588450196881       9.339898933827636E-003 -0.529201049232829     
 -0.202411476066011      -0.336674715801494      -0.114372473914861     
  0.552975332657870       0.378889063454877       0.122296532396050     
  0.799657955522690      -0.195169945607818      -0.481088844341873     
  0.165418204892053      -5.914677873507056E-002 -0.412876954808310     
 -0.108545204071988      -0.316955712783156      -4.985408603995461E-002
  0.421726830981136      -0.983480866810706      -0.142225451245916     
 -0.242834146121691       0.813725981288960      -0.154615051002835     
  9.226629516130350E-002  8.570501981418592E-002 -0.397523229959613     
 -0.438813885121549      -0.745078410883087       0.465446842978997     
  0.135993494031034       8.834171547027328E-002  0.388529860433396     
  0.581943039180309        1.08665899254479        1.90372069194726     
 -0.385616279575604      -0.172334524008058      -0.327968407291516     
  0.208651572252774      -0.279201403204543      -0.296643487809378     
  0.469477831022318      -0.583190787876983      -0.295027703371370     
  0.446056102460472       0.984336151926049       0.284658486062254     
  2.807706296908648E-002  2.448558133427874E-002  0.246746786658720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.1616618816015       -2.65594586401671        16.1860557194064     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.02242085293953        2.25204846809298        23.1808443770670     
**************************************************
     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
--------------------------------------------------
  3.667083448133002E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81531962914054       4.607570963054589E-002 -7.091376833143620E-004
  4.983116041016787E-002   7.89060009488045      -1.167599167127183E-002
 -3.974668224801574E-002 -4.329098269396500E-002   7.65042163583669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.998143977836860        3.45222696246012        1.86012411592402     
   4.93362257906407        3.39557920976977        1.77783340627312     
   1.09102345317058        7.35726609061560        1.76916251644248     
  0.828652064831212        3.02074834764111        5.64043506966780     
   4.90440067970651        7.52831526120598        1.75289834286090     
   4.52106233007946        3.26150829083008        5.56791572298593     
  0.675760363603826        7.08885617731398        5.54342092829492     
   4.75212341404127        6.96330473213338        5.57542872960189     
   2.76028429203946        5.26834048041751        3.64990184469126     
   6.71111975139722        5.30766520714978        3.58359900441678     
   2.81366538092939        1.20435773332950        3.67711789054857     
   6.64768305032221        1.46878309815819        3.69419492313958     
   2.83579097214428        5.18999581644720        7.49781630841730     
   6.70830133507453        5.27258434198067        7.52268437518143     
   2.73590031279263        1.22665275268104        7.47356405365009     
   6.64739063332786        1.35449287902887        7.39665554457609     
   3.03906153436893        5.01421150297589        1.74547383256299     
   2.43015403293805        3.26219936650524        3.84181940851234     
  0.859214527229513        5.56363757768946        3.30306156334417     
   6.38188196108502        5.66564108445014        1.74356849201061     
   7.00206180711532        3.38405670672727        3.32817076193985     
   4.73965852544753        4.96974752680886        4.01509537044991     
   2.65166741803110        1.51347863363214        1.75144916089981     
   3.11734188739849        7.21317477309883        3.44746289983970     
  0.861796210356585        1.02922110811852        3.82767286794859     
   6.92213229631582        1.18661313881759        1.76393369249033     
   6.47243989182302        7.24856366142416        3.90637854040493     
   4.75255050411007        1.59278329121426        3.40567641326382     
   2.58925000749023        5.25846156218129        5.62887302188051     
   2.49191684484289        3.27937343657725        7.31119585001240     
  0.864449919318560        5.51490185856433       0.105014063931155     
   6.96404512369903        5.09288736377846        5.55793831861732     
   6.92208754482875        3.39017651859887       0.240809902362347     
   4.81608850063499        5.01017486014935        7.28610978105196     
   3.18368530636535        1.32438575372487        5.48220444421941     
   3.08381548339757        7.17290145135583        7.57050950337246     
  0.846430039055927        1.02483657253120        7.06735130116180     
   6.53772599698918        1.67606642553981        5.55854824762335     
   6.46702703692689        7.28015365446982        7.11755730220525     
   4.84148363399005        1.67272464340421       8.442619321755232E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.245181418271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.089396982376327E-003 -0.294641600319808       -1.11146115605603     
  0.111702076583076       0.262910327879318      -0.295639257487126     
 -0.657940092241581       3.274719475903655E-002 -0.287733957611209     
 -0.337766931838370        1.13957878120282      -0.262363407096733     
  0.159325874555861       1.312176272099309E-002 -0.469766840572452     
  0.491329422291599      -0.165614588930866       0.351079818804471     
 -6.823063742814492E-002 -0.828891663308578      -0.173316253966013     
 -0.524364497486647       0.157430557387876      -1.165929217714478E-002
  0.884837236543051      -0.806522562077773       0.387874754071359     
 -6.286219432176893E-002 -7.499339483126721E-002   1.10273012063796     
  0.101698408682896        1.85151744471292      -0.684372445707077     
   1.21490389154661       -1.41655423617729      -0.632346995250052     
 -0.714704748282686       0.374045889945156       0.384256998730496     
  0.102480932997006       0.183491964985088      -0.430593988721019     
   1.29857177728169       0.953098048821551      -0.357776107819488     
  0.735003496347368       0.406498524126027        1.33564640647889     
  0.220304884040563       0.402485463108832       0.383632195657246     
  0.471404909309390       0.225140951696410      -2.611964255189061E-002
 -0.220329818414515       0.265779578509708       0.178973012073175     
  0.322207844866396      -0.339255432557630      -3.306672850736416E-002
 -0.523809251760491       0.141087815095808       0.578944655522168     
  9.406323586697206E-002  0.221377109187203      -0.702611091864929     
 -0.528392012948996      -0.593685271303423      -0.560007091645304     
  3.390987084855993E-002 -0.363881726089743       0.135778765458902     
 -0.384453861329523      -0.245280468090282       0.618328202131608     
  1.689645527994984E-002 -0.786877222331489      -0.333964106538676     
 -5.346628924438592E-002  0.600156199354486      -1.259062827569204E-002
 -0.162658196902546       0.259486276870825      -0.207799737592295     
 -0.340427319007000        1.06009925397450       -1.21695926741470     
  0.167767145291839      -0.937886611646626       0.163210035722620     
  0.305560809542804       0.357275729985596       7.083982068658133E-002
  0.447826844254000      -0.281854549359786       6.549587176102656E-002
  0.376054075634737      -0.515526731697167      -0.373891275940403     
 -0.893046022104543      -0.212284917023528      -0.305605961205759     
 -0.582025091276638       -1.33802368747356        1.79791082067451     
  3.828390142780788E-002  0.504279690639321       0.335443944017608     
 -8.638838217408819E-002 -0.130729093519853       0.791536389810467     
 -0.530833225896150       0.234892768970594      -0.384742921109633     
  0.251143128936524       0.174894141683586       0.303795555607329     
  -1.17051042981134      -0.497279712124186      -0.103304140279097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6664020536831       -2.50360689705966        20.2953024076996     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.57752386997946       -2.28344269362228        13.6096216892970     
**************************************************
     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
--------------------------------------------------
  3.667083448133002E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82148199596937      -9.227601047209999E-002  7.515375295954452E-002
  4.912569681598475E-002   7.77590346718677      -1.516445066844738E-002
 -4.007371437237449E-002 -4.364717700350603E-002   7.71336861653747     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.05726599149736        3.34407967694468        2.15698247315220     
   4.89831927030157        3.28411496232681        2.24978054934003     
  0.976092130533614        7.26867674060379        2.12783518001110     
  0.676483891606376        2.98034296245488        5.90901913710570     
   4.97876511514426        7.28462043879925        2.25562046308248     
   4.43500689468212        3.06606676281464        6.11115144664345     
  0.753111279769317        6.84157632270793        5.99589138238352     
   4.74260823678357        6.83368726005462        6.15157676624123     
   2.81625729571398        5.13654730720427        4.15832813789814     
   6.78064618887587        5.03044608782646        4.12093285661467     
   2.82053752073429        1.21364468745714        4.13037869889622     
   6.75224974335109        1.23250824184804        4.23248579708025     
   2.85963557520946        5.06160978659790       0.261382476533724     
   6.73463218323285        5.09962303609688       0.243150656590131     
   2.70015185067248        1.23115016405128       0.320536854946952     
   6.73571216465167        1.27148185686952       0.359714041022923     
   2.96913428485897        4.78248049262782        2.25405477088187     
   2.50341545712791        3.23186401829785        4.36006811360026     
  0.889929309821389        5.54805303402586        3.90083921559475     
   6.47644177614031        5.21081400076276        2.15769358008591     
   7.29820460067658        3.03748015368184        3.91048107982021     
   4.77823725346889        4.71502171064545        4.30758289356116     
   2.45305820890772        1.36424288598934        2.20627641658036     
   3.08056839197489        7.06938565434675        3.86034932914096     
  0.817512815640452       0.814699206838639        4.39079522201585     
   6.91241451751696        1.06522093464975        2.26010631210974     
   6.36019344567982        6.98160236448198        4.34638505714487     
   4.75486752654606        1.54524919753531        3.86906581509844     
   2.60126313068159        5.38004511520586        6.07857676920412     
   2.47454756799410        3.11232723054045        7.69178038171371     
  0.916218051057293        5.40423585360887       0.529006171543585     
   6.87712640699422        4.80230828497833        6.05091187660203     
   7.05835810033449        3.16560528090665       0.405466998715734     
   4.75102779177537        4.77700834039796       8.892309457490755E-002
   3.12875586269727       0.989173544053388        6.09476774118261     
   3.26553296254647        7.08527537817292       0.560165065811083     
  0.783553651896563       0.858023698864910        7.68524595792010     
   6.35845879673161        1.42337919242296        6.11996445084801     
   6.50225830052197        7.11162290137443       0.170945059730501     
   4.73876300311266        1.50563231001592       0.683543328344671     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.397953126558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.648123497597619       0.373360381210267      -0.835708372733491     
  0.356226888972967      -7.355290981644184E-003 -5.253528746997473E-002
  5.221964399630873E-002 -0.876101503057117       0.411476692655158     
  0.128231254242496      -0.218479491993809        1.39160850981157     
 -0.559835026633720      -0.248003931086946      -0.162266385789870     
  0.868013554788557      -0.648681478144485      -0.320922548888821     
 -0.186705082718786       0.766560735150172      -4.153662516325375E-003
 -0.278438939603178       0.694007913496347      -0.110131848820660     
  0.211949212877787       0.346898085270900      -0.669132478159688     
 -0.687156009988577       0.156745888976446      -0.282332964122229     
 -0.256066444092740      -0.428098945504438       0.485978316970398     
 -0.937572515670647       -1.21565512027095      -0.549812553673347     
 -0.711435583921424        1.23247346527207        1.05241940150776     
  0.265482831164467      -0.569661198437183       0.969488716302412     
   2.03318934633262      -0.676992243929894      -0.813574361559218     
 -0.664487708512833      -0.168598478130036       -1.06853079782815     
  0.328843948287908       0.119893529850425      -0.591156275106065     
 -7.588246843372597E-002  -1.08751397112781       0.120118310546606     
 -0.541984983566415      -0.433579059647703      -0.162699729579832     
  0.317393700404022       0.272411544702046       0.686959215443966     
  -1.18351172624872        1.22984658947420       0.595148902723995     
  0.301959192102943       5.849316221921719E-002  0.489793317780101     
 -1.284022956954296E-002  0.764798265616296       0.252024013259561     
  0.524828314971511       1.601997715443752E-002  0.254580688975769     
  0.327031210668168       0.541844055888283       0.309552732034048     
  0.651227576465457      -0.397200587324676       0.456202925276560     
  0.381529665165987       0.224967895154311       0.138876568339916     
  2.485214629676815E-002  5.512408406390628E-002  0.101087800031324     
  0.407567097918196      -0.256775308828929      -0.259943403920314     
 -0.222978662898569       0.153932577383323      -6.904764408004273E-002
 -0.148083717018542       0.252564453059816      -0.552038170638257     
  0.390024750084163       0.480983028279775      -0.168144428624865     
  0.178157185991364       4.265147128359555E-002  0.409958491105617     
  0.384851024258435       0.332133998180066      -0.255668384650791     
 -0.395893679315435      -7.337295264530608E-002 -0.106106923580675     
 -0.715929935388453      -0.599943468217713      -0.194993346022871     
  4.418252457869669E-002  0.402836970091003       0.131822355210568     
  0.313372668107570       3.961966593113540E-002 -0.282563549178926     
 -0.200976178203966      -0.888728928096074      -0.413529348700391     
 -6.798639509258661E-002  0.237288782651942      -0.349055174295914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.1943186605435        21.3283131755632        15.3238899672119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.3683559709614      -0.541861384102972        2.67546276946776     
**************************************************
     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
--------------------------------------------------
  3.667083448133002E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82642531070975      -8.469127518181803E-002 -0.106340731906662     
  4.874964255349438E-002   7.82267078755076       0.114891414188983     
 -4.029712281470590E-002 -4.389050727581205E-002   7.75637016243356     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.675203391775102        3.50908709995758        2.34143567332500     
   4.75957320283812        3.40530733091301        2.40206023048377     
  0.928791313486595        7.22239302771425        2.43121055085383     
  0.585161389401998        2.95459239907695        6.19945195515436     
   4.66837999996770        7.32555292624785        2.43492722499204     
   4.32117275835794        3.01683602269653        6.31113831248442     
  0.709499083357696        7.01408661788889        6.28965089578658     
   4.57525463132713        6.86913341790899        6.26931353832571     
   2.60320001766533        5.15846048326902        4.34982381916930     
   6.60171539072187        5.03363621224424        4.29067690546011     
   2.64943198582647        1.26646402473252        4.25813317493779     
   6.54378388378999        1.19857392027398        4.26477612674717     
   2.66026318554996        5.14641300354156       0.412932165468276     
   6.57995177850885        5.18658139939833       0.355420335223725     
   2.57916134573661        1.26097161349692       0.470187708138304     
   6.55668999611287        1.18640786295284       0.376398566956845     
   2.80438758869582        4.77715963932466        2.44340005768359     
   2.36857537020910        3.19927135709315        4.58973312008005     
  0.754811139475109        5.45351948875092        4.00692986154438     
   6.30641176309160        5.23627243938730        2.30457798238324     
   6.93138436088510        3.08625761986380        3.99408445497061     
   4.60407552961371        4.69762182833933        4.55104457257016     
   2.42293544957544        1.53439161219034        2.34915920690604     
   2.81994355859572        7.14719283353584        4.08956220898541     
  0.666883238732999       0.912761997876139        4.56785086480556     
   6.84308701356909       0.945878602720834        2.34127407410252     
   6.24860698975943        7.05128415186018        4.38238742976495     
   4.53973719585909        1.41305324656569        4.00867474090177     
   2.39438196992499        5.58425160576846        6.37649028857516     
   2.30849238219758        3.17237275990352       9.787311701829696E-002
  0.729591029812557        5.59777889984222       0.718751376053833     
   6.90416263338055        4.86942711384369        6.11486740348249     
   6.81379631528015        3.23736431064886       0.539505708243296     
   4.60475548829924        4.95394673618055       9.674529104069951E-002
   2.91338694709177       0.984024658254688        6.26176137876871     
   2.84656888545472        7.03160320395281       0.907874474893138     
  0.701252864239776       0.994649292568402       9.619957634651900E-002
   6.23515512381207        1.42848175627528        6.17446417599624     
   6.26105336551533        7.03478953115574       0.186009875549264     
   4.54838114871381        1.39790841453465       0.791995320967640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.141211900955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.797442957270969      -0.734825194500550      -0.223586969003262     
 -0.407694141601479       -1.13353629560604       1.789319289393034E-002
 -0.572675634637791       0.642329946604344       0.406203062270767     
 -0.545266787135182      -5.342350360094604E-002  0.331169974719481     
  0.579178867168038      -0.145123344861949      -2.457934130004917E-002
  0.554187675381987      -0.203454827933718      -0.371468714067921     
  -1.26019368254442       0.528504886022187      -0.109303440739616     
 -9.152790098793248E-002  0.570957131800569      -0.432126412226266     
  0.925067790796093      -0.397258340134356       1.329737341476634E-002
 -0.252363561864646       0.876906834891180      -0.837954299139752     
 -0.650562033511205      -8.399813765112252E-002  0.299449513915356     
 -0.266417317661726      -0.817214064122203      -0.727625304165084     
 -0.520827824269609       0.328830287925895        1.82162078403373     
  0.482463525002589      -0.894569562761602      -9.641346515870335E-002
  0.933137532058285      -0.628917138426661      -0.130611577410659     
 -6.540389743545504E-003  0.251683036261140      -0.132363819833724     
  0.360920756392718       0.175546996127361      -0.614064933930176     
 -0.157558955808334       0.191668212770301       0.374755280598539     
  -1.08316171166156      -0.286650678017127       0.455736419439561     
 -2.903707141568656E-002  0.272144251305828       3.574027336146628E-002
 -0.423997524526014       0.665883800207792       0.319852994306151     
  1.078227782728660E-002  0.491083845280215       0.331219537066249     
 -0.855013673590795       0.246570401846274      -7.662546971273596E-002
  0.631745153800310      -0.611744028706951       1.178097414783868E-002
  0.195629930817427       0.471861977368882       0.323088583503574     
 -0.225221492951997       0.314257675164948      -0.960506781725551     
 -8.317836567274441E-002 -0.578559591317467        1.08157434050220     
  0.716072586228492       0.506942958189060      -0.110646415899926     
   1.01046223514767       -1.13994816830373       -1.82590589743141     
  0.460505184043985        1.00186773174111       3.622175709217810E-002
 -0.375598204290120       -1.05273238379897      -0.160750883929045     
 -9.629354462177792E-002  0.374662629493809        1.04484163208584     
 -6.888310589452944E-002 -0.918427731801216       7.350987549494054E-002
 -0.241111241689436      -0.588737865256601       0.115561896369827     
 -4.808255003284748E-002 -0.286582558564060      -2.773390354736127E-002
  0.429970007361283       0.768685586915798      -0.423469357309684     
 -0.749013957218773       0.102465295798539       0.366180274674918     
  7.018436968144471E-003 -0.118315698615308       0.266947810467472     
  0.229804434996484        1.26193348804864       9.068706443427112E-002
  0.696649161168155       0.624060586794880      -0.548485294663045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3942155272359        2.77712496631918       -3.77108653784314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2265796469418       -16.5367786898088        24.4536601795916     
**************************************************
     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
--------------------------------------------------
  3.667083448133002E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78627574023230       5.467305969957265E-002 -7.275946524717361E-002
  4.897748184829058E-002   7.93130602920208       0.203538754890693     
 -4.015880411004705E-002 -4.373985438336025E-002   7.72974664694931     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.447196202971936        3.57511501392388        2.51104906212220     
   4.42265090428960        3.46383649046480        2.43723577139613     
  0.453809359382538        7.44217277741794        2.47655815285299     
  0.360213786208802        3.22154636617047        6.28398657329846     
   4.32336002026158        7.60719662324015        2.60013215888219     
   4.18042726266776        3.32695770682230        6.34943398332488     
  0.315743505579351        7.14537471492495        6.45990433126640     
   4.28259531937144        7.16762143606517        6.37656883666988     
   2.38574098504437        5.39157344464957        4.50395771491673     
   6.30748846066233        5.34345498040840        4.43873443921306     
   2.41498225884158        1.35420970127292        4.36574825110327     
   6.20563741479062        1.39479706500912        4.43113098290487     
   2.44065216383224        5.26694329183600       0.598651396171775     
   6.29515068820960        5.36607430726289       0.645490067445156     
   2.31559322488955        1.42495453526115       0.449629374080241     
   6.24922136174444        1.41781005825188       0.438997147480323     
   2.66730248113473        4.88603490333522        2.43730705589636     
   2.09381960792980        3.42189397740858        4.59934827693740     
  0.417319636877002        5.67331169560752        4.23938906233148     
   5.97560450059672        5.52504010827413        2.56208800128262     
   6.57899560791570        3.35401386502770        4.15806325873857     
   4.26369621652441        5.06378227911506        4.69396316517418     
   2.19541432723758        1.57788726177933        2.42890637217731     
   2.67680664795692        7.25556993295788        4.36080063549250     
  0.474831869162224        1.06737190746276        4.64267781512662     
   6.36111088070545        1.16191387247284        2.36323132932914     
   5.98872303901784        7.36888666662881        4.67530788533465     
   4.34313724417592        1.58354889350473        4.07995223016152     
   2.07731022938879        5.56613104221040        6.38113993253289     
   2.17832794625263        3.33636100300959       0.274595763163927     
  0.447799416235710        5.55159990505343        1.00338657762717     
   6.60005435109563        5.16335338163223        6.41369225922251     
   6.69119633251419        3.47105536454155       0.731601530844618     
   4.27331730079438        5.01849560599589       0.298284374880402     
   2.69289276974741        1.14159417493318        6.33724025093892     
   2.61025946819134        7.35241535351923       0.921147620590689     
  0.423162669389205        1.15847761484810       0.169152099253007     
   5.97878413977839        1.63161776346629        6.29700391106858     
   6.05606861765020        7.38018610018884       0.481345008121422     
   4.32348828050579        1.63014198609402       0.788048547522844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.117728113750     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.22801087508251      -0.532179574864286       0.250140629122942     
  0.331250547455872      -0.649568340607132       0.416307097741576     
  0.484077406973489       0.209615909279935       0.854073687214158     
  0.201254168933437      -0.482369898513666       0.519323224983909     
  0.520613540411504      -0.253311571823484      -0.525290606952334     
 -0.484580200485249      -0.618292163657446      -0.430957723617230     
 -2.684563217130412E-002  0.581683268265877      -0.353737653198488     
 -0.252839191005887      -5.701434710232407E-002  0.635388932100153     
 -0.502633307191408       -1.28395127683967      -0.901392060356611     
 -0.720014890751245       0.367745177398517       5.234261694586670E-002
 -0.895144772747048       0.352688957435504       9.573361941086679E-002
   1.14135285716946      -0.106500208750561      -0.960048008284943     
  -1.12933489049036       0.748266657682986      -0.139614358547038     
 -0.215313637574654       0.388740793888653      -0.294280582597917     
   1.27852548568262       -1.00126277596350       0.871013509022138     
  6.287575669489311E-002  0.401248488613949       0.378951799703394     
 -0.653593452838447        1.04657926564996        1.03483359076740     
  0.173727615304908      -0.707540039804633       0.530546637053806     
 -9.741638963297308E-002 -8.416044492943622E-002 -0.292394372286022     
 -1.961210564899074E-002  0.123215854378205      -0.662311605401323     
 -0.342906955506223       0.463866852334115       0.383172248865842     
   1.32919407784915      -2.490834166994919E-002  0.473099325918340     
 -0.758331334281136       2.674071550148080E-002 -2.280102912703635E-002
  0.217546428162623        1.08827098254452      -0.322793950182297     
 -0.426155146061930      -9.721483797281986E-003  0.159082811519590     
  0.811711135859843      -3.242266332367978E-003  0.488483190704886     
 -1.389484584045615E-002 -0.463408660568199       0.523986166240096     
 -0.765153170357947       0.314490028578827       0.197022564135596     
  0.180927923220698      -6.539275476418087E-002  0.585891778158624     
 -0.188908661188359       0.604933498432881      -0.473569433764399     
  0.290807368561034       0.458927137884991      -0.333569957330568     
 -0.377893085425658       0.255016555911617      -0.329973275062840     
 -0.982692900201955      -0.886916703649178      -0.287479625183037     
   1.41768154922897       0.387850720760621      -0.104108500446248     
 -2.656639802237808E-002  0.166888619733544      -0.945402370188119     
 -0.206629683031036      -0.553071515359069      -0.112201541574967     
 -0.599380420171678      -0.341073847243830       0.244696499543524     
 -4.452395258775332E-002  8.057340207803633E-002 -0.382420920530672     
  8.736004024148568E-002 -0.458495229634396      -0.415751236581789     
 -2.162928628082064E-002  0.510093519101884      -0.408745666994022     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.805721243585996       -25.3512800782887       -11.8318158231670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6099720559200       -23.3766861255182        19.3888555231776     
**************************************************
     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
--------------------------------------------------
  3.667083448133002E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81340467091308       0.136124566837901       0.215199281213366     
  4.919075909080224E-002   7.73310338990797      -8.009674653222511E-002
 -4.014030875595078E-002 -4.371970975693815E-002   7.72618667038597     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.440822912663377        3.85272074329043        2.84460230654061     
   4.41471936274373        3.77357988455364        2.79025451010910     
  0.323120194095682        7.52271799719933        2.67934471656623     
  0.228039950922628        3.42789783265947        6.70453445704246     
   4.19359965813975        7.59505442622062        2.91078811141217     
   3.98344465298240        3.57348139278057        6.56777827808769     
  0.159162011665380        7.38933882054361        6.38792443577949     
   4.06647937078158        7.28076202391026        6.79052368616115     
   2.16719725734947        5.57308129042562        4.63417368712686     
   6.13078869465497        5.60220610430059        4.79544902382658     
   2.10619732223012        1.73322143865422        4.70450065002038     
   6.05097709093219        1.72759229352246        4.78534323501579     
   2.15928667263490        5.46989345440806       0.757190138557153     
   6.12699914303617        5.61370138373181       0.855949573665898     
   2.25887879472001        1.64312018494258       0.876193527955609     
   6.06723555873651        1.77511929342851       0.928126285539510     
   2.41969754662731        5.24434327791193        2.71698001872051     
   1.86213135980083        3.65955353330223        4.90304399236390     
  0.325675177273628        5.81863862433262        4.36593020189195     
   5.90507506299500        5.78567229230670        2.87702905217581     
   6.42627432777208        3.66486778064076        4.50739865767054     
   4.19871563919129        5.30738707642943        4.88677045228541     
   1.85901422343222        1.75635246334525        2.83213138407241     
   2.48245681441464        7.50721178638293        4.56557955403175     
  0.208962638333960        1.27299048613183        4.84918963893756     
   6.26190362679849        1.40221097780860        2.85820370703270     
   5.76074027912839        7.49852761998099        4.94071195928342     
   4.05642389875791        2.09876683560332        4.48975987315613     
   1.94682115878665        5.69437650333657        6.62150703853489     
   1.84615519851933        3.68519924437053       0.675697161965491     
  0.269676519513914        5.67839100115833        1.06213302713637     
   6.40822937653595        5.25820433171896        6.73753730219553     
   6.35497681728382        3.67033918145415        1.27882789922175     
   4.16575906334866        5.23846871443838       0.597413515740300     
   2.41067703625518        1.47619958098858        6.61457555706320     
   2.53010734918096        7.42633849252208        1.03550018118727     
  0.320101588428625        1.38896531220960       0.507957695002727     
   5.81147415558918        1.95477884482859        6.66807059370351     
   5.96753571439729        7.47535128309244       0.612456180555220     
   4.10809957033395        1.92921347623385        1.10795123301332     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.309561986098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.671958663410123      -0.886695402369009       -1.32965777732091     
 -0.207291889897031      -0.231197888836279       0.131203811335656     
  0.323738719176607       0.230851805802565      -0.894450227186809     
 -0.572829255513258      -0.400215958288654      -0.109215894269594     
  0.241650786189542       0.208750354435882      -0.475593440015599     
  5.387544114219578E-002 -0.613658051800216      -3.302126763020546E-002
 -7.229605802148771E-002 -0.347631046666794        1.04218891217515     
 -0.326422118351263       0.420477100244256      -0.457224173197077     
   1.70075213225943      -0.354708625217421       0.923133582830244     
  2.173109284139032E-002 -0.461458334433747      -0.138419701736263     
  0.816722838419221      -0.923460717600274       0.252835017845377     
  7.256508953162837E-002  0.244519366020721      -6.027748654936840E-002
  0.905824310441589        1.85220348776695        1.19962511496425     
  0.804887114773631       -1.10103569353405        1.06619696690822     
  -1.36768331755878       0.452154194908257      -0.318649014659727     
  0.261549704436020      -0.739985865702591      -7.223942257974561E-002
  0.396363576757163       0.686380202548899       0.554906516744570     
 -4.222975451877591E-002 -0.395703994123859       0.108040891996401     
  -1.55538671278036       0.366354333706924      -1.884558023590501E-002
 -0.242575368305264       0.561961197316072      -0.746238215257643     
 -0.387361053784554      -4.961697165316194E-002  0.502668596712667     
 -0.599241162033609       1.430148836602893E-002  0.435105315816488     
  0.292332258354743       0.356990716623164      -0.909003964783087     
  8.079077777626485E-002 -0.455188904548997      -0.320535933617000     
 -0.589559778368640       0.406874895986215       0.205142641661561     
 -0.475004103195319       0.206041719529372       0.337319844290246     
  0.244191136418380       0.206145774966339       0.519559443104821     
  0.615583358653312      -0.177243427453955      -0.323652213466924     
 -7.306882333553713E-002  0.224559279023433      -0.922954521382381     
  0.596320935831201       -2.40228869732492      -0.289442418559386     
 -0.505945845512785       0.569347097499329      -0.274486214505791     
 -0.398248746600742       0.686860585729210      -0.536919517093426     
  0.194743865238593      -0.248734559340925      -0.247156012614953     
  5.975537942900128E-002  0.307473552374631      -0.176826419826662     
  0.132736010006148       0.260953297116977       0.772815529082942     
  0.213708927051340      -1.854739547534370E-003  0.190669746878983     
 -0.789065679929533      -8.055736144976528E-003  6.072175955209365E-002
  0.207436415002039       0.212666872027572       0.565274808341692     
 -0.223051129744456        1.22996467469803      -0.316052658720289     
  0.842623512311686       0.101435041017391       0.104081463038447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.8127941948417        39.2179928704242        16.9274516791280     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.56632050095828        3.61341433499970       -11.2918905337960     
**************************************************
     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
--------------------------------------------------
  3.652722576378517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75647293641850      -6.777616882822561E-002 -0.171299530187242     
  4.931201021882124E-002   7.95230780487026       0.164377861086673     
 -4.015049563776219E-002 -4.373080502561802E-002   7.72814743632927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.320873893160926        3.87614727216904        2.88840211603667     
   4.31915178132367        3.83375822263381        2.89757902666974     
  0.591885158917251        7.64076269034903        3.02955279580237     
  0.169657866734481        3.44711307815870        6.64166727037361     
   4.37640375991691        7.79560568876092        2.81602341009308     
   4.00408351018115        3.50748705982223        6.73630825898739     
  0.151413850526684        7.52207259804224        6.89498618630732     
   4.11708947374648        7.40077297193488        6.59487535110155     
   2.18499776942068        5.60858103132105        4.74628045401109     
   6.07617931443710        5.60880258636933        4.68860155849080     
   2.25863353072572        1.62195099051754        4.66510078177825     
   6.12024672976302        1.59956023817877        4.57575651244923     
   2.26699777279553        5.72100202994689       0.888605947320377     
   6.04311847624849        5.54801905639117       0.775919815111797     
   2.22988006242731        1.65770320364284       0.777081464499015     
   6.02656343693913        1.62267333735908       0.751761234751316     
   2.35540007112833        5.26675895821371        2.82528829277736     
   1.85608004058729        3.50755596730863        4.89195690720051     
  0.267071402212720        5.87405080570372        4.62637741882044     
   5.76765127125541        5.85076161338904        2.78067453246495     
   6.53228134221166        3.61659076288719        4.31271884881675     
   4.18235635490550        5.17218737108037        5.01437250178324     
   1.86790513197206        1.84753286246530        2.72836410635060     
   2.53531731745262        7.62516846805089        4.49919443094040     
  0.347235717599665        1.27133733082532        5.01502109767431     
   6.35934048864035        1.20460157675235        2.52996929572980     
   5.82665087291877        7.56021734483400        4.96226632878583     
   4.21863123206308        1.95064303074483        4.34577674306751     
   1.98801190430887        5.90546806639417        6.66160020585633     
   1.97120644135073        3.69934430067090       0.457433244053694     
  0.209628399623859        5.91408737693942        1.27434987764192     
   6.27366721864610        5.40713997373559        6.60265823028308     
   6.35674685945127        3.61595063485617       0.872312299160219     
   4.17449672713687        5.40366031210418       0.565703880433667     
   2.56708661377571        1.44276213643052        6.59194383471018     
   2.36016997323697        7.67167412021507        1.23940548574080     
  0.268351112627576        1.53212524625964       0.544615214182970     
   5.80652800222248        1.86548131849095        6.53537697778248     
   5.78587221338946        7.61418910063458       0.662411974316093     
   4.16166152093729        1.90833772035626        1.26439936251347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.071752163116     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.941285435285569      -0.903760546239607       -1.71109993011545     
 -0.451957822249174      -0.788284611576201      -0.542049237817740     
 -0.879723713323013       0.991408741464304      -0.725692594121562     
 -0.189231962776018       3.548715630284723E-002  0.564340099452647     
 -0.362126401615917       0.467655894904921      -0.402973159304158     
 -0.167486152495656      -0.183489733544641      -0.400619164823994     
 -0.407365591222329       0.162295807421864       2.377862538920233E-002
 -2.704257837387172E-002  0.101458355274093       0.561490407038637     
  0.645039387723229      -0.658530225405838       0.559538428542255     
  0.598150378877912      -0.304035963675589       1.836831124756693E-002
 -0.404633619425328       0.444090233304208      -0.513018391534383     
  0.399293397635299      -0.302345827429997      -6.174751208695095E-002
 -0.809880414527583       -1.01459700627261      -6.649484370007071E-002
  0.858575369377940        1.03604146547324       0.429282366721523     
 -0.457249374427590       0.654771269307432       0.947624041662123     
   1.07749581061826       0.196444291357394      -0.506273200890685     
  0.509737428154598       0.675323825569943       0.228634495405552     
  0.472455352656230        1.24479198089462       0.295001295723572     
 -4.847225127673561E-002  0.261175969809496      -0.124778753048504     
  0.241842327322443      -0.567039284080841       5.409563426407684E-003
  -1.46692946256756      -0.439527418616225       0.814546613918189     
 -0.649758889383646       0.384786726924654      -0.242763706869088     
  9.653551597343776E-002  0.201456851454784       4.260830436710546E-002
  0.496821716887003      -0.627578491541441       0.235683744858198     
 -0.922305084847849      -9.162047315334290E-002  0.180999092346627     
  0.383069069074242       0.465514609251189        2.31077266783629     
 -0.112188592777631       0.204889342121049       2.751093190475759E-002
 -0.171211922991576      -0.105201392968763      -2.203676935094039E-002
  0.196292050779064       0.422304374571527       8.203077127688232E-002
  0.544641729422734       0.202649712727700       0.354424796341333     
  0.794020728624987       7.414207354489227E-002 -0.297346101990451     
  0.432655383042076      -0.166420758561311      -2.770350402002441E-002
 -0.502930739151443      -0.111995774586723       0.522817826669489     
 -0.776461688873067       2.384837956473900E-002  0.316860859239348     
  0.193220444350616      -0.445488047038255       0.293833333600702     
  0.307651324704224      -0.877957888898343      -0.277015260071701     
  3.276417075695615E-002 -0.640597292689866      -0.581559104707504     
 -1.178334148302194E-002 -9.173580702321711E-002 -0.641869151880914     
 -0.132332633448046      -0.220337442090333      -0.742957698764589     
 -0.271058886820082       0.289748127362288      -0.936343594274274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.9654960018742       -23.6600912455744       -5.32759069829022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6163135179851       -22.1467300045617        25.8591043243108     
**************************************************
     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
--------------------------------------------------
  3.652722576378517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74270359587779      -2.508889400621890E-002 -0.154588454206658     
  4.932580270453309E-002   7.94491568054277       0.152667954369424     
 -3.989433550523248E-002 -4.345180252184492E-002   7.67884186139186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.302128321094044        3.84146456127149        2.81857085098141     
   4.30201971918394        3.85201609546469        2.92900945322596     
  0.566105444919218        7.60309401881594        3.01336938557883     
  0.172331316394274        3.45132488658886        6.58034898846889     
   4.39469355916956        7.81236345434540        2.77723066445987     
   4.03558757061046        3.55095557868516        6.70300952771561     
  0.191069383455588        7.53211425144701        6.80726190242207     
   4.11104491732666        7.40786157144181        6.54149786187675     
   2.26357255367662        5.55863789558977        4.83093157764766     
   6.14040292427130        5.61636510757923        4.65297635766181     
   2.19408363165357        1.63821099739164        4.60863878571921     
   6.10046329132591        1.59456424592430        4.47986523351335     
   2.20728921631900        5.64349424104515       0.906281016464981     
   6.09246804526684        5.63904981228611       0.794278671339870     
   2.20265430742655        1.64425588202213       0.822841233162139     
   6.06633480430575        1.64218150360037       0.730425504251145     
   2.43892462781802        5.45982201249906        2.87854941757622     
   1.75489388931312        3.64112086721126        4.84738145456256     
  0.304891843786941        5.90136028626523        4.55081353287600     
   5.84105666341745        5.76530112086891        2.72384288658838     
   6.31176232298740        3.56793289330996        4.35957608289958     
   4.14588067880280        5.25311239448179        4.98250903376337     
   1.73821718962665        1.88282256793949        2.70286552299377     
   2.56464657642776        7.54947616400312        4.54538411541211     
  0.231682210320115        1.24090585813104        4.99519428612750     
   6.49784018975310        1.31145880690559        2.73583737134311     
   5.93722583843553        7.55898568504933        4.87604437473980     
   4.08600845907485        1.91511548209458        4.20303270991938     
   2.01448779595189        5.89892524231917        6.68885262968484     
   2.07024203041867        3.71433270603262       0.494730724709465     
  0.323396309993088        5.88838142595403        1.20317350470607     
   6.35440643738409        5.48511211849652        6.53399230830710     
   6.12820638161303        3.65125208522555       0.946946968614369     
   4.10125430826408        5.54200273832987       0.694530494618288     
   2.68459794992227        1.43632010244183        6.52978982598707     
   2.49265013043859        7.61683271130825        1.18086468568891     
  0.289687516613567        1.43874241389646       0.467621541102630     
   5.76156278346940        1.84470382597193        6.40142329837374     
   5.84569569710277        7.61816072571857       0.591787438614012     
   4.16807214069077        1.99794031277202        1.12047098449091     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.206661937591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.286726340228668      -7.273836403445756E-002 -0.469854934561019     
 -0.715638584210848      -0.254949407033177       -1.44023673212038     
  0.231159893637126       0.420248493339750      -0.566753138713461     
 -0.261203826489090      -0.158361865963356       0.505468647145521     
 -0.862184385745638      -0.285292053025437      -0.513922587082644     
  2.938801748240390E-002 -0.347573688623606       0.300087361853606     
 -0.300083641559247      -0.340091037162502      -0.310040345520513     
  0.120484705308797       0.375095485217171       0.687510511193443     
  -1.39785326249365       0.784530614225497       -1.04532943118432     
 -0.324747975669106      -0.143981962237834      -2.809727610130987E-002
 -0.124970328479637      -0.106322882218910       0.254404305963681     
 -0.328375581409330       4.375253703816199E-002   1.77938094051286     
  0.771916038695079       0.354380085971186       0.320566707486770     
 -0.206390647100230       0.151133898072099       1.549821377736143E-002
  0.614639868462405       0.527515620181327      -7.464320112891827E-002
  0.276387352745895       0.305001246630205      -0.106121047321304     
 -0.174654997941570      -0.740363494014115      -1.545851366000063E-002
  0.726075341969862      -0.631895073854714       0.268132552062139     
 -9.855191209058345E-002 -0.531275360123759       0.192350377514911     
  0.405646733929196       0.353199500434769       0.284101038606835     
  0.535192343266970       0.600137064925610       2.901959376698855E-002
  0.869331038892229       2.496507535874872E-002  0.326319522076363     
  0.472165130276195      -0.147965209418015       0.105008722378604     
  0.245135678028273       0.630906101161700      -0.127662729543074     
   1.25702091166620       0.601941095974030       0.295706109153452     
 -0.668617540144158       0.322059330264241       -2.24715434148216     
 -0.750638899827239       1.341682510758738E-002 -6.807355218638626E-002
  0.170525280573739      -0.340996233398506       0.147793639446181     
 -4.598875017360201E-002 -8.379146377803708E-002 -0.399118040384728     
 -0.603235578495049      -0.748616760779758       0.183492144014125     
 -0.599577324414866      -0.275674166797943       1.555205723401625E-002
  7.325596977881364E-003 -0.584455150659976       0.630159619242052     
  0.767458141997689      -0.205450977189171       2.100455678066662E-002
  0.885714226573088      -0.667870607019559      -0.607761581507903     
 -0.898499231442254       0.239333045667364       0.197367394506228     
 -0.263496524911457       0.632819790218760       0.155458474423106     
 -0.387896723708342       0.412597348640192       6.047699072415409E-002
  9.734889389015061E-002  0.118923262655799       0.714978692532200     
  0.312768244717648       0.456948935632362       0.276659073781619     
 -6.260260507645653E-002 -0.690186863258198       0.254075681869255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7336928789796       -6.93574296411856        9.14024190940497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.66990439241427       -20.1528580362763        24.9797226453837     
**************************************************
     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
--------------------------------------------------
  3.652722576378517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75910308405287       5.917990687055349E-002 -0.113964369372172     
  4.935247987434314E-002   7.92514576981366       0.123329178932489     
 -3.972443982345929E-002 -4.326675686262826E-002   7.64614042504564     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.302504399377061        3.78823576167881        2.71210532739485     
   4.28037673741773        3.86621150912480        2.90066939786130     
  0.550181833816460        7.58717986882454        2.94374927123242     
  0.156115265123356        3.45868151205231        6.55029536053637     
   4.39402354568745        7.82365797318515        2.71538640492233     
   4.09755318016714        3.58520768358026        6.72172168858925     
  0.217867212775090        7.50289691663794        6.71345298471296     
   4.12905853625372        7.44218945202942        6.54085192779105     
   2.24543751153731        5.58355252067701        4.81164526520972     
   6.19011668176289        5.62144551513190        4.65213905493810     
   2.14693999739235        1.64849177824571        4.61308281484387     
   6.08703004425631        1.62867514465423        4.55410365106315     
   2.24883112236133        5.60550138103049       0.941013615431927     
   6.15670086200319        5.77693501831367       0.831149818393001     
   2.21826725441344        1.68468158199686       0.855928572346588     
   6.16004474672678        1.70258325869587       0.699766141481812     
   2.48421935224653        5.50307728966046        2.84072349539541     
   1.94479333765741        3.62165220728702        4.91105686178210     
  0.340945381196541        5.79529667078462        4.52532932633036     
   6.03408360890062        5.80135031225414        2.76226392627890     
   6.19693260101036        3.65066488212919        4.45011168702200     
   4.25732558493609        5.39964805489122        5.00225513651151     
   1.72816349155923        1.86687135865772        2.76968309248346     
   2.64319984288231        7.63736519461799        4.55718845476647     
  0.320518227090349        1.44398287554896        5.02725603521219     
   6.48533801282153        1.55890667553866        2.48545868647781     
   5.89208050542743        7.59764218509273        4.81974205225901     
   4.16303503178073        1.76692250173990        4.13160165440265     
   2.01442055663362        5.82465071178030        6.72342873714447     
   1.95606333999827        3.59445149192581       0.647791374871420     
  0.297486714758047        5.82859839826445        1.15880691319156     
   6.48589648295055        5.40175340371670        6.58214256417458     
   6.22793458051741        3.70349513406914        1.04394602815614     
   4.25916273624845        5.49155438719542       0.600964200673904     
   2.53935115337134        1.52629798725103        6.50413139697104     
   2.53770354138529        7.67449186942180        1.17105216960608     
  0.288142899005706        1.49950002665800       0.355645623400152     
   5.77200829355278        1.89569903250095        6.48859478977666     
   6.06028018558904        7.69767180017360       0.601920739396334     
   4.12909298204454        1.89031198808784        1.09735116738984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.979719719937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.206911811038358      -0.304058344913927       0.212443362853711     
  0.385920096349048      -0.857571993535777      -0.501417821043695     
 -6.450718047987973E-002  0.591270677320127      -0.540111156273699     
  0.584882863359593      -0.460652034174535       0.329533228342930     
 -0.246467606764334      -2.152993110084442E-002  2.351469696472227E-002
 -0.580775560297661      -0.388281659857552      -0.294966407025393     
 -4.797896545567704E-002 -7.641976206875183E-002 -1.865708963356235E-002
 -0.125287795618120       0.746415003179410       0.439877113392041     
  0.364214870030147       0.218796541807331      -0.459128751427653     
 -0.618329564417907       0.412657561289954       0.653538938033409     
   1.70080354799592       0.340057570571916       0.491493880144387     
 -8.043823938347400E-002  0.635733688882552      -0.388076999344853     
  0.386146662183801       0.619140597425320      -0.379253469724843     
  0.496929563662198       -1.78176468437280       0.130891079879603     
 -0.226181413347572       0.122531805054675      -0.640045328012222     
 -0.476145637163248       0.420674452376644       0.122498041656045     
 -9.581814681159798E-002 -0.485433788284632       0.289924743055312     
  0.304518300892002       0.370030706592156      -0.259909901843960     
  3.652185726143364E-002  0.149978578904358      -3.064457722204205E-002
 -0.771457257723859       0.538244173954255      -0.310000706612398     
  0.684632199530766      -0.287486375221481      -0.388752558849841     
 -0.641304857555349      -0.257097344342921       0.144114743903828     
  0.398934954708958      -0.373601059995607      -0.692846784217032     
 -0.997386848635999      -0.728276695167103      -8.080547417789578E-002
  -1.40429520707515      -0.550246701252029      -0.151956293199549     
  0.274234037587601      -0.819053448082257        2.48852772357730     
  0.606537848947274       0.193770424408404       0.207257633866495     
  3.652582526900117E-002  0.613487018630384       0.233176847340922     
  0.238761073016358       8.383751556310873E-002 -0.985111393570051     
  0.272729050918598        1.24203618097247       0.270526486126476     
  0.968008974712576       0.425708974668430       0.383698002262558     
 -0.709221239437752       0.712049515870491      -0.421053220252737     
  2.707865542340176E-002  0.321042916327398      -0.408337887092601     
 -0.955657869183364       8.630564539669924E-002  0.276797537961717     
  0.480159207765007      -0.506100404013506       0.561973294087736     
 -0.497527542310949      -0.790490405481434      -5.667019921999655E-002
  0.273588538305762      -0.103760326357595       0.540723882791455     
 -8.981808172944347E-002 -0.209757108022134      -0.751465037852947     
 -0.338722736031302      -0.337331148380578      -0.249598714244069     
  0.657378844916023       0.493564347576091       0.201910576735884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.7388909409218       -7.15444935590939        16.1444936483495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8042194834431       -16.3403922635213        27.2401915368044     
**************************************************
     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
--------------------------------------------------
  3.652722576378517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87454767223187      -0.107603690379350       0.114999410313236     
  4.864217725341776E-002   7.73507107352106       2.862991489992791E-002
 -4.018113719402892E-002 -4.376417895791134E-002   7.73404530784368     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.557709877471462        3.67330956076691        2.83640232432776     
   4.58196836453588        3.45297534941440        2.70319558131002     
  0.473174193895072        7.37724065920820        2.82985331595225     
  0.279003431178686        3.32401864255231        6.76538864571358     
   4.42879355031140        7.30158429001747        2.94988046018697     
   4.16620890892864        3.24461865959161        6.57439301011353     
  0.272566733645584        7.23790718963794        6.69615941214971     
   4.17905886975701        7.07922026255531        6.84641618017542     
   2.34270699694929        5.34377269405269        4.80214726228873     
   6.27867204045117        5.28773931350029        4.88052847790045     
   2.29013695367034        1.43173571404938        4.69887064105387     
   6.20846117981451        1.37100211746374        4.78325311357936     
   2.52830538438415        5.35552443566648       0.872280126720808     
   6.36193031149540        5.27941198950454       0.948809224698811     
   2.36586254301095        1.49149072854594       0.871444448089933     
   6.32470973945332        1.33282235651075        1.01645391646571     
   2.64478425962487        5.07363558554046        2.82488079387257     
   2.00983947247032        3.39330302448968        5.04277813272930     
  0.430377780816684        5.53113697403285        4.42899219761953     
   6.11555532295758        5.60644716713812        2.92096981621476     
   6.42546380237721        3.25971881417379        4.45274608401088     
   4.26157393405654        5.14835046366022        5.07178499196825     
   1.93653543818086        1.59456861180676        2.79863806720209     
   2.58526632423690        7.24817008396906        4.57256446042175     
  0.153024275650697        1.26674726901954        5.11680771702394     
   6.50734789468635        1.09995325888548        2.91534127608154     
   6.11803450446323        7.22500252234552        5.07072536359901     
   4.19914320734119        1.60538911229802        4.35589392385023     
   2.08284415479198        5.66095748471589        6.75854045149543     
   2.17530078673534        3.46317811104888       0.612340360161053     
  0.406753980313215        5.57124057452640        1.20529824764562     
   6.59406117579626        5.00554551616203        6.78645671354912     
   6.46234956683421        3.33919422611115        1.30991179620414     
   4.44543615117311        5.01401990744928       0.717239849891884     
   2.70652802771853        1.28045203005150        6.63982924496013     
   2.62330546824015        7.30190247560027        1.26966300292636     
  0.420842487286001        1.37077304600178       0.620899892719809     
   6.00537615677457        1.73876335389518        6.78668681794678     
   6.11446633032976        7.15775141338328       0.652717040687881     
   4.31199049434447        1.49775942888003        1.24561447114486     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.343315380094     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.650298600193632      -0.797222221165743      -0.344102435073184     
 -0.492271756628892      -0.397267063650215        1.01986860477301     
  0.470438738472059      -0.174463410256486       0.180214009274401     
 -0.166029449296795      -0.588376359659249      -0.324299663068850     
 -0.378862477074938       0.290609910808148      -0.112742453210361     
  0.261977245362414      -0.104920275683969       0.161370563291316     
 -0.485652773077174       1.935919209962593E-003 -8.234177709831798E-002
  0.606238348294987       0.504322610976569      -0.335700065714024     
 -0.101363218512934      -0.158862535602823      -0.135215802439808     
  0.288809023838833      -0.220855503954166      -0.853836141050789     
 -0.355980177885914       0.196279329993455       0.483762784001861     
 -0.322410446786658       0.603148725451553       0.506410201359318     
  -1.48925945046387      -6.946578380405559E-002   1.21624720841424     
 -1.850694548105754E-002 -0.342133515121008       0.746724084834917     
  0.293602776356862      -0.180625454850352       0.543406352269307     
 -0.580378309050630        1.13863811943756      -0.906386463502097     
  0.184838904252847      -9.021685819899493E-002  0.249988265321754     
  0.292428614786982      -7.103442602275650E-002 -0.298594084143444     
 -0.550928770204169       0.233820930733268       0.451175365868360     
 -0.149593982122896      -0.423643741127297      -0.163622823807996     
 -9.043315459861552E-002   1.33009501336678       0.505524862069630     
  0.807946213029045      -0.110145207679393       0.408099794924154     
 -2.406297674771863E-002  0.678787099341721       0.145448036706957     
 -0.114017834677991       0.236808480941465      -4.898245994127892E-002
   2.36342734269516       1.478430320709146E-002 -1.163620727641010E-002
 -2.212528156008547E-002 -0.292360482907661      -0.624706444842551     
 -0.643240881955732      -0.853142717059128       0.615964003296540     
  0.507579648814339       0.346273731249721       0.282780048168864     
  0.460733373843655      -0.155347318422734      -0.641968874056794     
  0.244870524936270      -0.271469785839915      -3.978804688711315E-002
  0.614313462274467       4.838988456629340E-002 -0.429584975704153     
 -3.898755951244390E-002  3.736942181117823E-003 -0.386255832569787     
  0.805661565014517      -0.249904771242617      -0.137415935696929     
 -0.722579429681274       0.293550325021405      -0.578948710088410     
 -0.552458032043126      -0.385830673976458       0.511169256049191     
 -0.109349211271035      -0.554669032551768      -0.678790133811289     
 -0.477497218397752      -0.548675979559507      -0.414338555207211     
 -0.260291674177306      -0.234370354626246      -0.106903004026775     
  0.304330225493297       0.825313694490426      -0.127325552230933     
  0.292496226803415       0.531595931179702      -0.239817369548574     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.111850478798979        26.4954021384573       -3.55759217316783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.95461948973313       -9.26579835172907        4.21780476063967     
**************************************************
     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
--------------------------------------------------
  3.652722576378517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91928176634360       1.051440195389941E-003  7.582723066593627E-002
  4.894445822688786E-002   7.82690820214918       8.231417510755071E-002
 -3.990781283072971E-002 -4.346648165043211E-002   7.68143597027722     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.519494163445367        3.00262180735956        2.85022971598842     
   4.55020878359869        3.04951662235396        2.91564882411047     
  0.709679601360792        6.94460852106485        3.03414619008434     
  0.302362911798904        2.74773620678197        6.73686941373787     
   4.56541029542495        7.10705876133354        2.87604520113098     
   4.24272310059509        2.80724100090359        6.75475754599186     
  0.112501150975978        6.67034305471817        6.83802218121186     
   4.19882861792907        6.50114405001147        6.86487772979438     
   2.36383840977806        4.84569125603697        4.89038763673812     
   6.38409613494757        4.89461500936389        4.89901121842552     
   2.38979128562558        1.02299518455131        4.86317532962132     
   6.34486670491498       0.990132865675942        4.87587874523579     
   2.42157487527109        4.92298906520109        1.05573280099609     
   6.35811854709708        4.83350110330342        1.11302600042215     
   2.39238372845341        1.06294719405738       0.997703632727234     
   6.32206513044635        1.01689333093602        1.11750512335303     
   2.56425150250412        4.49989709503960        2.88426776009785     
   2.09479602299066        2.88818824467915        5.08233135043080     
  0.446608120985214        5.19656469355145        4.62444033180260     
   6.10799206910443        5.12563165674144        2.98540596736457     
   6.73390085337514        2.93513194352682        4.65704609727343     
   4.37520663681207        4.60607030533891        5.07923610988459     
   2.06207014532718        1.17653086788641        2.87358993783310     
   2.66227009065631        6.79343698079367        4.54852760928741     
  0.326192204518883       0.718848694170135        5.21468880098827     
   6.69415765629591       0.714370036382304        2.95387593351565     
   6.08326142172746        6.70147378492311        5.39386431417450     
   4.32432407857122        1.32042187076832        4.51742326657613     
   2.19890472633358        5.14847148597264        6.81544793967437     
   2.18628568454051        2.99585511416241       0.739034691130272     
  0.472426460996967        5.21471168375379        1.35448332933642     
   6.67035696859739        4.60088817426796        6.85507820548477     
   6.57150318090527        2.90896273226927        1.36636003245165     
   4.54324954419280        4.58839473995086       0.683573680182765     
   2.82722320330909       0.767446383044442        6.69955526640978     
   2.69891460092228        6.81683144145965        1.31309775790647     
  0.459128761749395       0.840045769921080       0.698338280049909     
   6.14402749308161        1.37554740173588        6.82389262651500     
   6.03834542816595        6.89162046127298       0.763504369643905     
   4.33984354997552        1.23016403525669        1.29350579624737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.471782891625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.608529720094965E-002  0.606165921186080       9.904147077907975E-002
 -0.388544577776398       0.474776413291350       0.474394986185048     
 -1.390045377336271E-002 -0.253485136067061      -0.301937457069702     
 -2.219820457911579E-002 -0.195988585118372       0.192899917928370     
 -0.525882742029388      -0.562722520507052       0.838481521989122     
 -5.815370199314070E-003 -0.257980746189476      -0.281252875963610     
  0.506169556709139       0.445384559862663       0.202674038973448     
  0.207360157297810        1.02086308169634      -0.518751775411540     
  0.509491868909097       6.408583120555046E-002 -0.673107506880973     
 -0.370957200091880      -0.892836575693537       0.138284091180545     
 -5.591393630349328E-003  -1.07325547731602      -0.490486714835974     
  9.436016372184011E-002 -3.647992021816168E-002  0.649983648615073     
 -0.209094882215683      -0.426810781154075      -0.494036469227231     
   1.11429520512491        1.01699742346914      -0.445922061540754     
  0.272898523489149       -1.01553181186999      -0.651847947835286     
  0.823474084915194      -0.252953719438252       -1.76080773543158     
  0.393516429740511       0.146558239300680        1.15087475492626     
 -0.165762031285620       0.325090839518943       0.106580058962912     
 -0.360653153294471      -0.171800429866162       0.151177190834812     
 -0.249594739607887       0.316474427297921      -5.658506619876021E-002
 -0.430465582324702      -4.357077930029498E-003 -0.357868993934884     
  2.408974642279256E-002 -0.415547022667166       0.246902684266374     
  0.108276453429717       0.162539147177069       0.554966440574330     
  0.305677535706348       0.699740165003346       0.223901188187977     
  0.689976579754975      -0.251797045526392      -0.347629245886366     
 -0.643367773073758      -0.328047479364853       0.839669245899223     
  0.216964270296176        1.74234498551721       -1.07608183890198     
  0.832534331271691      -0.305083059128462      -0.196869630659721     
 -0.422350164125046      -0.151017402323967      -0.529247063935381     
 -5.874475059636062E-002 -0.223636308030720      -0.275468882835307     
 -0.476528943944041      -0.344417593871848      -0.446031000859218     
  8.070236562994081E-002 -0.156433069957592       0.242790682280361     
  0.173592764095192       0.140980871750538       0.293245851443086     
  -1.58382359979844       1.816797895399307E-002  0.809955080812669     
 -0.597364277962235       2.124279400664414E-002  0.776678057895618     
  0.304821310816302       0.561456657374553       0.311374582775043     
 -0.491969959123185      -0.304806732564435      -7.668964460229144E-003
 -0.342318715488673      -0.480125051886477      -0.172457798810925     
  0.292505739936089       6.426777760211767E-002  0.476352625050034     
  0.354459371956426       0.279873972368651       0.302009512381245     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.08110106365391        6.91731689276426       -1.35659136878230     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.84713949091633       -14.8332320166281        4.99967354081679     
**************************************************
     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
--------------------------------------------------
  3.630794320244755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91599316898503      -1.669419536235573E-002 -8.332404692554467E-003
  4.986958216457410E-002   7.88443499460458      -2.665930148788800E-002
 -3.941473046646416E-002 -4.292943002992151E-002   7.58652772194656     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.606878595415104        2.73564153282308        2.66095131288011     
   4.51167694929171        2.72152986249306        2.65269183554811     
  0.484952063639203        6.49204707416275        2.60144175970149     
  0.230293639821024        2.49164115143427        6.51073299604899     
   4.42178014479292        6.72301542949770        2.71781188005977     
   4.22551985271668        2.53434298600882        6.49105828612812     
  0.226878746235526        6.37947169272722        6.44698419762806     
   4.26862622101644        6.27397377761058        6.39389792467209     
   2.36023022882471        4.62235047365308        4.58675616449883     
   6.32996235247688        4.58118091507548        4.56874517348150     
   2.39986432766575       0.666522891138790        4.65716266335367     
   6.34209359838554       0.633325345986613        4.65200159052014     
   2.38883656254696        4.58606823704030       0.783371004381252     
   6.30328795292075        4.66671666250662       0.818347218549374     
   2.28540630443037       0.578390629892879       0.881447489314640     
   6.38156459011810       0.668407130067194       0.852804829695752     
   2.60154956909017        4.25370802883891        2.67284929292825     
   2.17733872447384        2.65599379828388        5.02442546716867     
  0.501242017187417        4.77640862145677        4.35118967105244     
   6.00468988708888        4.76925848618417        2.69067276647193     
   6.44384617409442        2.62011524180381        4.31033164465830     
   4.34084688720438        4.31325700442556        4.83403281782261     
   2.08041304900985       0.848359263027294        2.80984573657718     
   2.46510638007346        6.61346729130448        4.31369679560388     
  0.325552435700818       0.407576951856964        5.16432771516136     
   6.61295029262385       0.249967185159157        2.70086655880385     
   6.08131173002055        6.57625731860160        4.85150677419373     
   4.31243854549444       0.870689214866296        4.38100831866647     
   2.16448126490789        4.96502550125893        6.49428481909359     
   2.08636317355995        2.65346508418599       0.565229666681453     
  0.423568892056506        4.73873509217434        1.05631359264187     
   6.67045783875917        4.31750168253121        6.44120309626976     
   6.62025168006157        2.73176198372629        1.04313761543806     
   4.35056006916704        4.30365328975779       0.560958217515626     
   2.69476066694363       0.333368174377227        6.63420936635253     
   2.55353641999786        6.48291217474475        1.16529727173998     
  0.451839167399919       0.402420525213067       0.606660901871891     
   6.09692647857759       0.950618101516094        6.51123156320664     
   6.12949342601258        6.61716159105516       0.516173946865420     
   4.41535409472423       0.909940195804773        1.16885803805584     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.291623763842     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.721540666351082       6.427904789286040E-002  3.743703127579789E-002
  8.256242009658878E-002 -0.199819099975219       0.559643610980053     
  0.583155404488896       0.732927645608656       0.776478082334511     
  0.593026651794858      -0.443873471094188       0.271546517304584     
 -0.165971154645774       0.483699745405521      -0.372561191272449     
 -0.378937708404173      -0.908900589280227      -1.737686564015414E-002
  0.424768953861216       0.695613376203325       0.137242856336310     
 -0.282157495222184       0.893616586244594       0.985569724624715     
  0.636269417259673      -0.667412170525089       0.276624835235950     
  4.174057305334619E-002 -0.354673186695355      -0.163618894934711     
 -0.993448365195816      -0.273803354437807        1.30196581270306     
 -0.464950947012128       0.160287879957469      -0.425613585509094     
  2.906205571721576E-002 -0.171393316848249       0.157384364858322     
  0.635279864758974       -1.16446275659529      -0.327747439150835     
   1.66463879938218       0.503975565849984      -0.345239516581539     
 -0.310197386224196       0.236650601438621      -0.491104647652181     
  7.421806191665550E-002  8.451245476036999E-003  0.713177775948089     
 -0.129410493751411      -0.457593128835543      -0.720132950682541     
  -1.85280271443527      -3.614850093000028E-002 -0.369798138372107     
  0.193788369585889       0.886418221007885      -7.891520507440576E-002
  0.837717584371865      -6.533712641607770E-002 -8.032610343095954E-002
  0.187925158355612       0.514575963530367       0.168073450979388     
 -0.203912022807365       0.397707081405659      -0.898943595337576     
  0.862261933593512      -0.443950679048847      -0.173556885899400     
  0.586940500314966       0.410349796550804       -1.07592086023228     
 -0.116634119766802       0.513348427381555       0.887639291334093     
  0.161963391730051      -0.831019404524074      -0.183788436133639     
  0.457434896319030      -0.260548593583396      -0.336370577036102     
  8.965969748655352E-002 -0.244930004954759      -0.239371217443326     
  0.237552979377814      -0.406643522124205      -0.120451800483789     
 -0.542587282677871       0.526178829055934      -3.847904668263123E-002
 -0.868969866305200       0.725013589438067       0.540809516684600     
 -0.122506123005064       -1.04832762199957       0.297875448782038     
  0.179214236692804       0.477975210925324      -0.246111528769021     
  0.170252384195432       0.191498512328450      -0.633278385765612     
  0.303626321770625       0.564434073263668       4.675190501799578E-002
  -1.21619857123912      -0.255560436924040       2.187445063994991E-002
 -0.291889331502198       0.154367535492932       0.368212071597597     
 -0.125994320564522      -0.505784628452229      -0.130594885282062     
 -0.244082310271938      -0.393627011385087      -8.146743849355291E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.34806852253138       -4.08128078606937        19.7392148645919     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.43058229665512        1.20203189220968        14.3861817029067     
**************************************************
     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
--------------------------------------------------
  3.630794320244755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95662356824771      -5.962016718464185E-002 -5.799433152585853E-002
  4.794359192198082E-002   7.77801257121476       0.216518832980169     
 -4.003864558357329E-002 -4.360898105176105E-002   7.70661859345844     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.442893385882273        2.71626692045779        2.83692458691050     
   4.59247451558003        2.65763949933950        2.75038620161915     
  0.689349240115345        6.67406198949501        3.10585115430707     
  0.272449031047636        2.37618501878296        6.59291693973603     
   4.54414819089704        6.59845472054561        2.86610898362583     
   4.03147291592775        2.38181857940553        6.52495842579092     
  0.268143512262204        6.38760850185329        6.86455513332893     
   4.30334099471515        6.28160510180571        6.77044084604413     
   2.38810549489493        4.51518924211065        4.66997715129189     
   6.33487095845179        4.43953630380926        4.74545580544921     
   2.42396690174747       0.591981508665697        4.57285669861647     
   6.35733019003424       0.414237939691972        4.58008225817834     
   2.34065210859075        4.51040876720672       0.916603587250872     
   6.40439334631027        4.51921676049534       0.877338356670945     
   2.36984516358511       0.598463614290333       0.749111828735302     
   6.42385656262177       0.671888137909497       0.674201486621196     
   2.62540018747817        4.14187021272180        2.75548075786598     
   2.03587662625731        2.57947943092644        4.87765752077537     
  0.380361453981939        4.75092589561963        4.58200053657587     
   6.00746898353944        4.70669481894383        2.79693066225710     
   6.57592070198161        2.52850478957228        4.33239542082976     
   4.35831714959036        4.09691950044768        5.00287458021319     
   2.08589547352576       0.915525030226006        2.71265557280755     
   2.77319657984690        6.42540013991084        4.39672678318755     
  0.406335692219248       0.348101757047368        4.87246788449384     
   6.56969360511566       0.328240617338694        2.64796042205575     
   5.99741287767436        6.44139366519881        5.00205925094724     
   4.29129867349540       0.861049713259080        4.38123625910426     
   2.08600165143419        4.83282772384725        6.59983807442809     
   2.02169115206670        2.55727762285817       0.492847461377292     
  0.410929285099956        4.83190538444468        1.38703204835716     
   6.75054875243766        4.28697301561546        6.70271118328859     
   6.57402793516930        2.62782133401077        1.10012583591735     
   4.32668229369193        4.21202213172214       0.430804549046383     
   2.51454091208668       0.385490059828202        6.53957410186935     
   2.52017840861314        6.47828607780471        1.21691685989421     
  0.418170691557424       0.407925584650620       0.471034328773459     
   6.14393820746618       0.974056043005029        6.40542012187325     
   6.18508769019493        6.58951786625433       0.544099586716252     
   4.37032966856632       0.761064541402185       0.981101464300782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.103701004889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.240115206667685       0.461196071076158      -0.275070367631564     
 -0.290627387879689      -0.460769710841810      -0.183307603411390     
 -0.726720854242423      -0.837795270559250       -1.27227502627161     
 -5.354656438111272E-002  0.500169846248876      -0.467671950965500     
 -0.194743925774686       0.313852296857636      -0.830151843721188     
  0.479389227942490       9.248172065081224E-002  0.437431479731196     
  0.303399599042334      -0.452393456795821      -0.522604127289219     
 -0.720346662175175      -0.395418807552526      -6.384741147901690E-002
 -0.158483808602114      -0.648112615454579       0.551904943573416     
  0.492917546674345       0.388514851973055       0.159605926353205     
 -0.813555117009336       0.392791005692757       0.490054600994256     
 -0.617080501249724        3.23497204116370      -0.184346182606011     
  0.205250300164610      -8.099238256960460E-003 -0.863603831432013     
 -0.148375020776794       0.336240826783653      -0.285135083356722     
 -0.423273952813571       0.732234596329234       0.356363464522869     
 -0.600657770853539       8.327443446570827E-002  0.572231957467179     
  0.294258471945513       0.171543680061930       0.673507729547265     
  6.596884666490241E-002 -0.356676649712754       0.332363270545218     
 -0.371018133256112       0.286680941479723      -0.591309851986490     
 -8.965176104107188E-002  0.136931705812139      -0.186425842373439     
  0.190247715197548      -0.212027097123861      -2.488815510352898E-002
  0.288419537151874       0.765131347491056      -0.315694555808258     
  0.242879716941727      -0.224467796184206      -0.571294417656769     
 -0.111121742259526       0.150493339465674       0.543480743848004     
  4.484979863652286E-002 -0.298911391707617       0.119373994306041     
  0.266701045067100      -0.218517884415386       0.181721706426954     
  0.107978963877599       -1.75090983853915       0.156900894465748     
  0.682888999836762      -0.186606086056295      -0.119234615538176     
  0.440553522972247       1.254672614941338E-002  0.469255155328325     
  0.407313665663471       0.516492192955570       0.221950875429379     
 -0.254433829567194      -7.390328814899851E-002 -0.515116162617092     
 -0.310243552809628       4.285925580802095E-002 -0.146510906935838     
  6.213824134256174E-002 -0.965008779925061      -9.331908387739911E-003
  0.297240814163699       0.657286642466979       0.794820192698074     
  0.651325943502615      -0.497277806001778      -0.244499693185711     
  0.629638299064652      -0.680376657917601       0.114159625098723     
 -0.573376550707347       0.448729112430043       0.580420238576862     
 -4.199978490912316E-002 -0.569733850114446       0.852327302854171     
 -0.170501732927244       -1.28330212495253       1.045557506133735E-002
  0.274342092494694       0.393814054346810       5.640490526648222E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6469657062904        5.11388303830129       -9.69474011694657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.9477911351494       -25.5404804799909        15.1757536925846     
**************************************************
     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
--------------------------------------------------
  3.630794320244755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89579692135517      -1.084266298170339E-002  8.909597109546916E-002
  4.860332341742091E-002   7.79623768304908       0.110935562336569     
 -4.024320570337598E-002 -4.383178225470936E-002   7.74599222363463     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.422612151038417        3.23100376598807        2.24105078644878     
   4.40725702190532        3.27868806920842        2.18852062391307     
  0.462879713598261        7.08888002374633        2.28811132186881     
  3.516673653522169E-002   2.91788650974147        6.00426793012811     
   4.37049910445247        7.27351152703237        2.38202613271881     
   3.99658272607287        3.02033903266877        5.98517278820369     
   7.90007579718086        6.90958267644695        6.24120271587848     
   4.11283070260453        6.81877906711908        6.20988236469568     
   2.27687740024344        5.12442671294760        4.10116986577459     
   6.17771460698639        5.11620853675139        4.14828624845892     
   2.14105151931855        1.21215472087460        4.12639064491780     
   6.15655022769149        1.24422414086768        4.09186138875859     
   2.19346964371888        5.09452889134271       0.288243695529920     
   6.12674978362911        5.04580039411644       0.362349629748484     
   2.23648121854618        1.22768641322245       0.208715994881161     
   6.19901800746502        1.21038833414264       0.275951436751164     
   2.30991674076428        4.71029841005924        2.24816259583880     
   1.92256828690360        3.19733810226357        4.45311628297503     
  0.259003444762757        5.34235896418725        3.99171989786139     
   5.98477837003943        5.42425242639299        2.23513261573445     
   6.34919084659983        3.19208632695273        3.76417095134292     
   4.26880331652750        4.97444008025580        4.23222550321168     
   1.88060764905825        1.44846622087503        2.16605762003046     
   2.35723202004343        7.09001831918055        3.81830607561133     
  0.208939880549185       0.890550279445014        4.30097993435359     
   6.42358435216800       0.905432725243548        2.14941225745138     
   5.93669120411370        7.11448289121400        4.59727331488278     
   4.15836085817896        1.50401123445107        3.85362425352953     
   2.02646279047598        5.48191687543435        6.10779303471889     
   1.97769364605434        3.14030391695425        7.57073019285529     
  0.233882512311007        5.36440464869107       0.462900589694451     
   6.27657964953751        4.79827432679897        6.12083974227316     
   6.40131159204687        3.17837479793874       0.722961831942066     
   4.20124530094699        4.80027039663504       0.150172219069349     
   2.44272072814151       0.865530975383932        6.10693876102443     
   2.61117367532152        6.99734560150021       0.862117628818360     
  0.102241844859572       0.981992042994468        7.56515893257629     
   5.82213759092377        1.55720801913510        6.02222375639621     
   5.90410205765568        6.99349247212025        7.78180879187298     
   4.26088072424876        1.40120551667382       0.654265621294070     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.586872572581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01169025087894       0.613355027982347      -0.716428705559343     
 -0.162066122769937       2.060287873848546E-002 -3.168713312185605E-002
 -0.215248236232199      -0.179670563031346      -0.229808045276621     
  0.219263104921933       0.854174699208149       0.366333860621301     
 -7.387553943599362E-002 -0.171774323788863      -0.288768581800904     
 -0.146744972557815       0.580778765945679       0.238680558479156     
  4.346227331462386E-002 -0.578488438263481      -0.579430992062912     
  0.185797962149658       0.190145404131884       0.187254789204120     
  -1.05355035373648       0.297877806550164       0.787712621291897     
  0.377636106296270       0.303819290650617       0.405671662325450     
  0.543824770133451      -0.280082649286345      -3.311118611220901E-002
 -0.505242418514904      -0.354516832465022       0.101801204610622     
  0.266314193807089       0.336518130529772       0.138396101934004     
  0.687084556577589       0.969124638857795      -0.530219021324025     
  8.387344141480045E-002 -0.297605434106571       0.799466429923794     
  -1.24442560596909       2.419006322200751E-002 -5.303598611089817E-002
  0.358977215347198      -2.304683416951944E-002 -0.313507906653056     
  0.170490331506315      -0.950495228376154       1.064469509199615E-002
 -0.234900898532213      -6.524764072524278E-002 -0.226466485467140     
  7.876647643590351E-002  0.180027810626102       0.312495111198607     
  0.444940671356035      -0.484878142923363       0.538413467971295     
  -1.08790658292446      -0.238528328457688       0.578195145146609     
  0.127163634281772      -1.437652864858599E-002 -0.340241091178551     
  0.864577144245616      -0.185316597186250       0.488850831394939     
 -5.612271195392413E-002  0.759140169953351       0.259118800474276     
  0.435924987533895      -0.245816303275270        1.14096191345762     
  2.201789244089597E-003 -0.316097098835123      -0.403454785638759     
 -0.377590642543407      -0.120634948735233       5.635858401333374E-002
  0.468082988794386      -5.962823767596159E-002 -0.222212184556634     
 -0.201203113905341      -0.620895332865985       0.181972007014465     
  0.435889425976888      -2.729305997028658E-002 -6.022325078368494E-002
  0.208451542915216      -0.342618141625727       0.148623813902315     
  0.342583730205384      -0.677879360680844      -0.399263499003402     
 -0.422740498258919      -4.122487901434280E-002 -0.440098212596285     
  0.291931943019441       0.137119178265021      -0.412966036136561     
 -0.784132804847300       0.367577227479570       -1.14282469707171     
   1.29707599685067      -8.602066351380517E-003  0.264162627707091     
  0.444427314128947      -5.604527205904037E-002  0.280443834230499     
 -9.614628663580480E-002  0.389490675454706      -0.156438112507360     
 -0.702529079831583       0.314698923872300      -0.706350560758493     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0755297483908       -3.98922514876084       -14.0190870133998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62402613917331       -12.2215775600984        4.18298803027473     
**************************************************
     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
--------------------------------------------------
  3.630794320244755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83922953657775       4.483365318804049E-002  0.146025558761485     
  4.954831185018090E-002   7.93573098120793       9.831506435525324E-002
 -3.990492188033147E-002 -4.346333290703368E-002   7.68087952153742     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.364455916420189        4.02832963996528        1.97286748715190     
   4.44702933592539        4.06330718118729        1.95854531968713     
  0.270479424243205       0.109734518406620        2.00690241026614     
  4.228523647713182E-002   3.55322940874310        5.82688390781312     
   4.06663417596759       0.133743227233689        1.87441041973573     
   3.88118713834433        3.86806328531977        5.82517643263908     
   7.74907567360345        7.67995121569929        6.00314216679731     
   4.09316984860286        7.76859855976341        5.75309657016735     
   2.09058160278138        5.86076428143673        3.93493421419529     
   6.12024488631532        5.90509355245574        3.92884265873856     
   2.19709843867912        1.83048533794187        3.84709957521942     
   6.02936928263667        2.09730967813319        3.89395334877729     
   2.18463552643250        5.90684806441023        7.75317467958146     
   6.06614782420679        5.84881890453079        7.82131395343423     
   2.12179747571491        1.90900788978688        7.67402723213544     
   6.04401475653857        1.94150615406794       0.154785322898629     
   2.39495162251271        5.45895095707887        1.98118675036808     
   1.81759624378552        3.81377468820222        4.20816103816521     
  0.203276416731213        6.14785157526603        3.40612416975751     
   5.80655745617959        6.22064803917846        1.99459675717507     
   6.39795184321169        3.94522677325834        3.72760472558768     
   4.06452823872031        5.59929762243014        4.08418185579909     
   1.95723267904700        1.90640473116999        1.98801380976718     
   2.38858452405458        7.84211335792479        3.60697434709581     
  0.151450594860572        1.64952717407830        4.07596070837315     
   6.23798125854743        1.70197499549805        2.04143215379604     
   5.96375880769142       2.147488112147321E-002   4.21036017944514     
   4.03913389084330        2.25350262345841        3.74502349775739     
   1.94289073955518        6.23695292141269        5.79535284372840     
   1.84475524731244        3.92877349426166        7.36595015350706     
  0.231440997048271        6.25719036062544       0.167876091841016     
   6.23351728215872        5.63388048950908        5.87699138335508     
   6.47531594301091        3.90455854963650       0.387812100109940     
   4.14754481114022        5.51985605770673        7.49100413760634     
   2.47048461085597        1.68354713198889        5.80148264224326     
   2.42057994762803        7.91900013960515       0.322834135213992     
  0.138847062293646        1.56982922490394        7.41771426564148     
   5.81714574726432        2.19051440104493        5.85599314621687     
   5.64358850001350        7.91179320813595        7.55619817648192     
   4.11646194822308        2.35785200768834       0.321292161603113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.153854370546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.814977444636400      -0.100052021090359      -0.425799230868062     
 -0.928721281909114       5.541201064048656E-002  0.496326873164194     
  0.105105092251092      -0.148394247901487      -0.779930665188552     
  0.121784766143150       0.297949790451722      -0.146472772829637     
  0.311993582782845       0.155226343191963      -0.166397514869263     
 -2.349195226607282E-003 -0.468077740735545      -0.552145677498746     
  0.770168030726324       0.854371098038920       2.999250043244173E-002
 -0.438079104982827      -0.252885417827480       0.436858115169762     
  0.839700605296433      -0.369448223699989      -0.385861063546006     
 -0.710499230976962       5.195089443006669E-003  0.200127668333382     
  -1.26190369415663        1.04763472084839        1.40687165523708     
  0.482514221650566       -2.34107255809879        1.04462398858897     
 -0.732903182407410      -0.467796955546285      -0.630356003352109     
  4.164875666548158E-002  0.698852193236366      -0.543940334187361     
  0.251899907037431      -0.300047910960976       0.232072748881103     
  0.107683116259080       0.259234393333794       -1.11418241904122     
 -4.401894017549293E-002  0.412386383060962      -4.861416626835727E-002
  2.689357883062778E-002  0.766434965930488      -0.396232005563748     
 -0.234871103306248      -0.624363307253733       0.874017045265044     
  8.600470211371103E-002 -0.301958401228384       0.536437065352544     
 -0.165193193474344       0.874534179088154      -0.393124056057188     
  0.728446838835615       0.269879103578849       0.360052761677744     
 -0.597539907756575        1.52678875450080       -1.55752178776497     
  0.377194399234996      -0.484333394842353       0.350284607060573     
  0.326990809968171       7.197185016189191E-002 -1.052903451157570E-002
 -0.356551145873236       0.272268830646561      -0.145820797825702     
 -0.867058896387404      -0.670913902230000      -0.518755994706782     
  0.926060377687040      -0.110327588740298      -0.656562776626531     
  0.169318056586893      -0.109878016789649      -4.950490878989130E-002
 -3.152771754028590E-002 -0.300948490750831       0.428652833856277     
 -0.249324062649929      -0.297113893165141       0.629651484862083     
  0.603511420334146       5.725081282040487E-002 -0.211902279625385     
 -4.954337451803890E-002  0.439342169401412       0.564445563356552     
 -0.296745023457852       0.544233339806036       0.729730965378830     
 -0.278076429364890       2.145223084903012E-002  1.726431548604971E-002
  0.561891687503445      -0.611588713567928       0.267879262528444     
 -0.204397941017972      -0.142060484386561       0.117350463045451     
 -0.285403616939951       0.331691020172232      -8.306955231426312E-002
  0.194035871252536      -0.424603645868102       4.711931613860420E-002
 -0.112023108138206      -0.428834983088927       4.522633173829319E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6365783049051       -22.3736372472150       -3.59693120058546     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.33081773111145       -11.7593352122982       -2.17597112209811     
**************************************************
     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
--------------------------------------------------
  3.630794320244755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75669371992387      -1.332521998114117E-002 -3.850319699186043E-002
  4.944839119923450E-002   7.87242641018737       4.029181034468497E-002
 -4.004034721865268E-002 -4.361083442536531E-002   7.70694612332082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.362609296306114E-002   3.86554541546393        2.30366357243064     
   3.97588396580497        4.09029107349011        2.13483805474307     
  1.099200486280517E-002  3.940571115689910E-002   2.16681715485922     
   7.50726810375665        3.76141208530945        6.02409758970228     
   3.95062944700457       0.128848505469190        2.16859328824001     
   3.56924131403786        3.53547149515191        6.03180621198385     
   7.61674325665085        7.72497873345054        6.07392691807321     
   3.75340949230972        7.52474616770278        6.02434344516935     
   1.86029878370049        5.75157457979925        4.11904682460548     
   5.77670860657407        5.70149323620145        4.10837765970426     
   1.88752659466282        1.78105273882648        4.06655189925734     
   5.70679879503309        1.84284463260316        4.02207666522769     
   1.84587718270991        5.73693352825894       0.253037658416471     
   5.82519455550688        5.90327772105156       0.339002903765807     
   1.91690085222357        1.82122997867101       0.264409426020010     
   5.78616943957588        1.96475486097591       0.236705205466396     
   2.02623743867063        5.42712098282892        2.16373178239268     
   1.61180470334808        3.72761888615658        4.37319730689318     
   7.60027776878242        6.09331618972941        3.80660952065056     
   5.40676882643455        5.86235817011830        2.19561647595238     
   6.19202374339824        3.81512428268390        3.90006775003790     
   3.85805071849350        5.39388387778028        4.35072403033786     
   1.65508188923882        1.97240102774088        2.24966734116756     
   2.10770888983079        7.73915601936102        3.75353866844131     
   7.58238546434288        1.47957996267098        4.27042450646804     
   6.03568632527843        1.75872664642030        2.17722904117649     
   5.35210817546244        7.77816379131042        4.24205517953067     
   3.77057842523092        2.18553970087868        3.97250796729860     
   1.59776340166683        6.05047245984204        6.08662007585758     
   1.54805029946830        3.71007799317860        7.66223106841607     
   7.68711158896325        6.13780403745769       0.565635686298281     
   5.97747228022380        5.79246897060713        6.05911899967314     
   6.16159101010283        3.84841168526562       0.406741741862262     
   3.79637727025002        5.53632908718772       2.902350626711536E-002
   2.09039475225776        1.40723059350237        6.09544289766237     
   2.14895793276894        7.74486254974564       0.517024513101051     
   7.66596656046432        1.49670741220608       9.058627006038843E-002
   5.54333708182145        2.06347148069537        6.03375626502238     
   5.40972743969874        7.82978859015546       0.100520624415084     
   3.79077655262341        2.09857551999709       0.467013673403983     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.139131772557     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.604175250068984       0.161900495746862       -1.12262606948670     
 -0.535995503392060       -1.44470268761560       0.203979114996588     
  0.754483600090673      -0.222702957619116       0.457723956800654     
  4.853978942268740E-002 -0.282657911774409       0.334143480483222     
 -0.831277607619890      -0.136506782635659      -0.660602973778240     
  6.890526078764297E-002  0.812256779675641      -3.960588089661848E-002
 -0.353281680789665      -5.945081862826567E-002 -0.369321899970750     
  0.341800528738068      -0.533235721064404       0.579742470782633     
 -5.295763918476259E-002  0.123399218975082      -0.147931782204288     
 -0.503527161823402        1.42082620317714       0.400183899858871     
 -0.800378263962356      -0.144184220693386        1.40177797262445     
  5.210879484855369E-002  0.299034155044477        1.29165322105160     
  0.265567388601983       0.847316191897229       0.547094911126272     
  -1.01110988659384      -0.647908208567284       -1.27901309766748     
  -1.03291655512272      -0.528943142440881       0.644908938010891     
 -0.465667729919119       -1.09106629824948       0.101004038993009     
  0.125389614485375      -6.260146292464790E-002  0.754809850621243     
 -0.499193600192335       0.499345666377039       0.299159312720357     
   1.04057655495861      -0.286707441595597       0.226754699621820     
  0.564689446796234       0.944269401602316      -0.133004258405334     
 -0.947058610914361      -0.286612249144714       0.536678628899686     
 -0.788421153771974      -2.144288076860938E-002  0.225304515113383     
 -0.222445069648069       0.783509353076082       -1.52856631418954     
  0.413441153788693      -0.724299683739088       0.604354031866210     
   1.17296857744322       9.704874639866889E-002  0.313051753151226     
 -0.628225127326062      -0.124456889675907      -0.492344963860094     
  0.291276261946542      -0.319516410208608      -0.170545055884533     
  0.452363563476984      -1.225453037960392E-002 -0.666573435420490     
  5.622103667796815E-002 -0.303287091379494       -1.28899950786015     
  0.118722951846385       0.425931126833055      -9.620635807188141E-002
  0.204040680791918      -0.374275871452024      -0.500035449916627     
  0.530979949885125      -0.653991189955043       3.343428402110821E-002
 -0.223659213032170       0.575540713810090       0.119872653299302     
  6.102521829239929E-002 -0.459479454436298      -0.142787387661264     
 -0.320983256317607       0.825561576353816       -1.00527708075629     
  0.132802203359111      -0.524445893778546       0.456859593566981     
  0.450655938368956       0.434260567264988      -0.271758095833531     
 -8.322293987444617E-003  0.206042237704738      -0.388181952837307     
  0.516601674768871      -0.113626078374449       0.385044998759661     
  0.956580284274662       0.901417787263162       0.387054096026308     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.1687687205068        8.83971622315294        15.3458264758931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.78949618109052       -6.94556604745158        15.9789674590422     
**************************************************
     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
--------------------------------------------------
  3.647027575399971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91036357368842      -5.600286743525983E-002  0.270355689098644     
  4.814413154831383E-002   7.69142930043069       7.180517867413586E-002
 -3.998343974786543E-002 -4.354885238838715E-002   7.69599260165306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86180226831501        3.75059426837322        2.50226008424839     
   3.91196780294174        3.80470530536108        2.47855642854751     
   7.89633729940286      -1.925979744601245E-002   2.44778488034449     
   7.74473952253416        3.49858244964787        6.38361230745147     
   3.96771881687620        7.45241333793825        2.53750497990403     
   3.78113843160694        3.62210103999538        6.30851517351253     
   7.58256594350179        7.44759827885106        6.40257406906817     
   3.66352090002989        7.51391469989397        6.36624820710234     
   1.84581248312417        5.65765737800072        4.32077847141878     
   5.83158110139768        5.69827184712467        4.52494093793901     
   1.78871666383596        1.81441274014028        4.32510638450264     
   5.78583032252253        1.82870595176718        4.42699616071417     
   1.82800045973629        5.68880999325023       0.484467552540908     
   5.84133791728276        5.56500817562387       0.616950815511111     
   1.73199293962392        1.78884443492692       0.447078613465550     
   5.70087502178936        1.73116277918885       0.592509082971137     
   2.10100225456900        5.34671422915299        2.41061579079688     
   1.73492169633589        3.77179809285778        4.60253723120470     
   7.77914971169410        5.89906119971192        4.19340184298797     
   5.60429385420640        5.75491040049709        2.53073398912549     
   6.28871793955312        3.78393039913437        4.29371295707684     
   3.78296088786441        5.33478147251308        4.56376791262418     
   1.41394845438848        2.05720912116568        2.49588001326268     
   2.09467886929775        7.58306050535192        4.09462605109194     
   7.74634375675506        1.60922016747591        4.67831888388972     
   6.06198049977441        1.51761287358304        2.53147528942200     
   5.38227495971566        7.56422355110463        4.58825393335449     
   3.81330621824267        2.14143271183431        4.06009726047752     
   1.49577845220857        5.91026294034269        6.24476506780870     
   1.63803984458414        3.68069295188841        7.69003556173864     
   7.83455932089750        5.91997054743068        1.00984004307651     
   6.21482444945321        5.41827987611388        6.39536940846168     
   6.09353461610173        3.70227891649445       0.737865113694689     
   3.86784526320330        5.31196519001494       0.341246874297159     
   2.11070788003540        1.55728883830263        6.27178347643069     
   2.12467032553050        7.57204298203813       0.771046302123204     
   7.68926782365534        1.64885982519103       0.348986389963846     
   5.47844277610762        1.89969268507233        6.40711502794688     
   5.59606012646198        7.49333614964504       0.268217817791152     
   3.69218184718554        1.98549821917567       0.831205581018697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.884523872526     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.398629214709074       0.939367524663130       0.372895180665716     
  0.115011882612581      -0.465435055121610      -1.679355226786997E-002
 -1.289024646196408E-002 -0.493877614329873        1.26694218246252     
 -2.538010323481684E-002  0.542806619404519      -9.558883420440853E-003
 -0.339119899393469        1.25362135883267      -0.445170376063287     
 -0.832088179048539      -5.593493787631790E-002 -0.252846113940777     
  0.231731603630825      -0.166969412262447      -0.209418487953008     
  0.306993102348616      -0.678845286392139       5.969481152461815E-002
 -0.494593301030154       0.103704532330075       0.460919697031913     
  0.400688338541428       -1.34760805107527      -0.997779788580159     
  0.643000727590830       0.290768999365974      -0.118039623466249     
 -0.138079988523612      -0.318589993969811      -0.234967128714543     
  0.272704518145263      -0.885457557909887      -0.540178321165009     
  0.223775068899181       0.633250859218197      -0.163399112560595     
   1.18868355750856       0.833527769369351       0.390547530783303     
  0.275300272537812       0.584692248696976       0.339781892248044     
 -0.106948678297496       0.237873760024369      -0.313394878957738     
 -0.710595826256966      -0.947736157242214       1.854461563100575E-002
  0.200280548762396       0.570008957319340       0.158112306330953     
 -0.268574658733222       0.189057489149970       2.115930600876153E-002
  -1.19767588541266      -0.772779696390698       0.150794113793873     
   1.02372788713538       0.595310768916927       0.441291856619622     
  0.590361178194457      -3.904394909332361E-003  -2.14796267790401     
  0.136921804003587       0.276329916488457       0.153161988153453     
 -0.404878888603232      -0.649750993779498       0.962937828564469     
 -0.628576884891367       0.360355032152669      -0.447628678374111     
  0.380145987871425       0.170456717776691       0.664579596938851     
  0.178659087797501      -0.597472206843429       0.510456073320031     
  0.482127122346064       0.419390696346050       1.808882852339983E-002
 -0.207080439989302       0.162665758246899        1.02863488842415     
 -0.248238796638238      -0.592812568543198      -0.647163663478850     
 -0.663795611657332       0.138163321091266       0.222831083907774     
 -0.223639092887068      -0.679465619952025       0.396298495147268     
 -0.277907745594722       0.609723854161130      -0.177582535768972     
 -0.322771518002055      -6.072097706149767E-002 -0.478959599589786     
 -2.160559258394124E-004  0.150953060290915       0.268546365933656     
  0.424153191361358      -0.787768351379550       7.628425560809124E-002
 -8.238869058198668E-002  0.297607327623472       -1.23185406632808     
 -0.234781777747518       0.218053104408998       0.614756497056199     
  0.745279647040625      -7.243619124247885E-002 -0.167561208231163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.89978867905902        36.5022000160009        13.5159046463464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.54112103501921       -14.0360199979390       -15.2110751658433     
**************************************************
     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
--------------------------------------------------
  3.647027575399971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78959789313495       0.119564960859675       0.217764175953054     
  4.942204818599002E-002   7.84734863803423       1.474014139514533E-002
 -4.066347577579719E-002 -4.428952874803389E-002   7.82688559818372     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66728104951059        3.96646437250662        2.53290582431806     
   3.89935223410275        3.98409238835008        2.51615551063176     
   7.54152784034299        7.86540966453167        2.60691465403439     
   7.38260363742885        3.67631495808703        6.43452689869274     
   3.63287818367356        7.84675931041993        2.47053076932884     
   3.32283822338799        3.77424382599151        6.38545774582882     
   7.47192349790186        7.80113027513990        6.49057389460602     
   3.46229984867811        7.59510401469327        6.40143573876578     
   1.68757862986365        5.80703997532492        4.34704268746357     
   5.58834319926086        5.90214069000015        4.53067326777908     
   1.66969251630211        1.90965930003709        4.33869552070017     
   5.53092651412921        1.91123741207287        4.47065445390188     
   1.77685220888980        5.68293457625579       0.451311766993103     
   5.58971895234861        5.95060608075122       0.551886453107709     
   1.64638174656917        1.78717405961936       0.475422217312683     
   5.51456910868357        2.01092630018180       0.603130825920320     
   2.04488809818964        5.66209871457503        2.38708963014107     
   1.32439806406420        3.80648023815919        4.38912857125329     
   7.56853148108446        6.11105913747443        4.36767677174294     
   5.35257704824828        6.18664244736448        2.56736624476913     
   5.94877728578214        3.93202698363383        4.20170577421873     
   3.72161818460380        5.51603498268713        4.69782251486785     
   1.38024225994097        1.88193527047605        2.43909472703558     
   1.97388154858323        7.76810962290916        4.28926416558904     
   7.40738128589636        1.58732062836937        4.75244302831995     
   5.63988999757712        1.74330432485369        2.53150123501981     
   5.26740167248409        7.83516116059635        4.87729586946187     
   3.54652108971281        2.18367054993276        4.04113109817103     
   1.61618411061677        5.97154885941148        6.29350230178226     
   1.31354626413579        3.69817481150536       8.673245997162350E-002
   7.57979939870975        6.24517384939338       0.859271350586561     
   5.78470039546759        5.64744144775155        6.51038345995364     
   5.82054591174275        4.02269429489384       0.785974294909665     
   3.63124235244437        5.47502923928831       0.236458637383890     
   1.74158096166252        1.66968626306319        6.33487576907348     
   2.23676005137516        7.73127757083256       0.583760700788972     
   7.53681105422908        1.57019553857577       0.418500918594220     
   5.24109057287900        2.23036920921972        6.43972553030986     
   5.30228673984637        7.91306370893015       0.386747390003230     
   3.64535700756062        2.23425010472873       0.825531911348226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.093363616368     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.229730267079293       0.431179862729903      -0.128840075360284     
  0.143895490640411      -0.104585485849927       0.168582247738372     
 -0.113247585390700       0.240313066313876       3.106908999426580E-002
 -0.702944918245398       0.525728149609793      -5.843426847843865E-002
  0.391440289675056       0.876297361116896      -2.021254214442624E-002
  0.655946365534802      -0.426004649072730      -0.271862954097791     
 -0.481794049285150      -0.955713443829727      -5.234347499842843E-002
  0.793296316501473       0.167673401532454      -3.295633581607887E-002
  0.523816016056030      -0.598691465780286       6.853639343599774E-002
  0.380367713938257      -0.155998469333972       0.183584380266034     
 -0.740675217295349       -1.42858155169662       0.264810153939628     
 -0.990299761471173       0.540998918322482       0.176854119563460     
 -0.804492164287621        1.38709923698362       1.374846530540508E-002
  9.848429590576298E-002 -0.143995373255852      -4.327740903754693E-003
  0.881210035580929       0.288977013466401      -0.102504212103089     
  0.193762133779079      -0.461209197055368      -0.695863030289301     
 -0.558650054087154      -0.330151408588548       0.304594500931257     
  0.173449832398245       0.369469873111344       0.545193457315172     
 -0.399398194048140       0.476435748510855      -0.426312734165969     
  0.215707789414295      -0.217114717499511      -0.374184099429998     
 -0.347384824558710      -0.248559332802829      -2.558364556117237E-002
 -0.922003048307490      -0.199891780575001      -0.133432821052382     
 -0.323343169277497       0.299805611171720      -0.900260564179651     
 -5.210802797273769E-002 -0.132355513219097      -0.219891102112194     
  0.773495978288398       0.368085148236671       0.172511346218855     
   1.07701511692447      -0.459538260233182       0.426573254840127     
  0.525516371709967      -0.236630337135650      -0.744231604202690     
  0.391505025131908       0.166023098416618       0.651646045610859     
 -0.877301931693540      -0.317573401631884       0.172804529637738     
 -4.511319477210699E-002   1.19346034454463       0.725291173042639     
  0.418230305048177      -0.266487320571810       4.639764623932130E-002
  0.632867493467978       6.569154897093968E-002 -0.420081616700174     
  0.684176422188735      -0.920693299779154       0.752126305337933     
  0.297108746666047      -3.266562179423377E-002  0.292043272195390     
  0.614895080790228      -9.964491445042157E-003 -0.234496608473461     
  -1.10719310882886      -0.242985135664334       0.438127248521878     
 -0.634662350031527       0.511423565077032       0.325572070356037     
  0.466860047364492       0.158929735676799      -0.313734238742372     
  3.886557181200366E-002 -0.456607219203881      -0.209274311325086     
  -1.04301300496878       0.283645199089042      -0.394215392196400     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.94136583186909       -27.9197659609813       -31.0778772233382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.86066327111253       -2.28524047729042       -12.9767065340662     
**************************************************
     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
--------------------------------------------------
  3.647027575399971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77037231302983       0.180279614755899       0.313281958222853     
  4.891938875180952E-002   7.88068780898663       0.152917751652582     
 -4.020976635560524E-002 -4.379536104529033E-002   7.73955583459930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52440670703818        4.16718394298023        2.59775092149594     
   3.90294870068846        4.04106972460825        2.48479602838416     
   7.58613527366098        7.99651679666456        2.71544905656429     
   7.22881172666407        3.83882991385860        6.53369631490093     
   3.51555641910525       0.210486233201999        2.50217596025909     
   3.20444709631358        3.74555825087210        6.36041750128829     
   7.21717656891630        7.79448218489352        6.49473461046097     
   3.52123256392388        7.66640410185944        6.48068332218472     
   1.62041799485541        5.82196050334181        4.41910361731049     
   5.46895976435240        5.86402290942624        4.59363091510749     
   1.63008357046986        1.89612503453560        4.34813391416364     
   5.40906993514207        1.91146661832630        4.46838754824876     
   1.65548220480613        5.77521053103137       0.547770143934743     
   5.50665295268978        5.96180737894201       0.703114793225926     
   1.59589396302999        1.88482795957068       0.371208366322295     
   5.48610558252729        2.02672170338578       0.532581315887859     
   1.82728476216835        5.32172303194280        2.44602841429265     
   1.47075096129953        3.84980586978143        4.81851733813861     
   7.34168772127777        6.20303642235170        4.27934793906130     
   5.03311255616281        6.19091933016028        2.62128750066542     
   5.82482842815103        3.87352640806379        4.29999996688556     
   3.54462952227053        5.46560810753059        4.75176237333517     
   1.37905447958826        2.16025153963660        2.32965057049369     
   1.81660675083090        7.74597175917292        4.25448593286897     
   7.44147573696074        1.81294046776422        4.85683826861152     
   5.71394854775260        1.66693802080158        2.53307123517733     
   5.10771547613002        7.80078791750653        4.79273562051622     
   3.56339827943147        2.19482468974904        4.06266246236057     
   1.36275146045009        6.06801470569251        6.34492788512052     
   1.22610678783770        3.82863490532831        7.80292210408902     
   7.40279003205468        6.05170612408848        1.10074051786880     
   5.73702112384374        5.78600689292692        6.50811427131414     
   5.82780694753584        3.92725303465052       0.782310464110164     
   3.63440141630445        5.63498463323858       0.290343022763596     
   1.98230995166697        1.62731342072823        6.23370455333487     
   1.83346031108098        7.79298616484658       0.946948884152901     
   7.37725926133137        1.62014087636205        7.95991066658885     
   5.17686999402854        2.24217581104937        6.39844898885035     
   5.30784587477362        7.95867485270636       0.524919058436957     
   3.50218851269175        2.15301174939063       0.880819677514978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.121049264599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.545276335019038      -0.773189285255347       0.509921871188062     
 -0.960474843480045      -0.437331294969026       0.377792292494097     
 -5.960239216527427E-002  0.431829385752911      -0.243083542957492     
  9.414954717724455E-002 -0.338555874718881      -0.632422572395759     
  0.599539152505422       0.130069239443771      -0.862977390322860     
   1.17372816905229       0.513865069581118       0.115794800454143     
  0.468328551936698       2.944348320792896E-002  9.913512268530235E-002
 -0.462589742732176      -0.670083065303828       0.548099145388658     
  5.887329794147523E-002  -1.07426179128096       0.129184313572588     
 -0.635220181517476      -7.247586317168488E-002 -0.840482109318284     
 -0.750057552406406       5.875010798469089E-002 -0.614397338532981     
   1.25401465579031       0.638924447507800       0.133763356870249     
 -0.226100179915271       0.351618821903354      -0.399046818952394     
 -0.296241752587322       0.201821107794427      -8.618189688550504E-004
 -0.262815761884555      -0.343148293602460        1.02895553462525     
 -0.393086562853487       -1.12283191642105       0.650263923589645     
  2.218312381028360E-003  0.753382367995789       0.457041789019091     
 -0.986998198848026      -0.192604128170428       -1.01547616262569     
  0.679195441482652      -7.009033559970979E-003  0.188841636846694     
  0.937184318114849      -0.716990023828572      -0.204777023836498     
 -0.381622911631578       0.670953899701289      -0.291942107508265     
  0.154831510403447       0.642350664075229      -0.111516842506351     
 -0.882620583785943      -0.278505371348649       0.210743778323428     
  5.535809794150810E-002  0.425339417191177      -0.388662726452447     
 -1.411403118414664E-002 -0.336123067312116      -8.811630817700344E-002
  9.487236705318225E-002  0.366868813342511       0.153448564492591     
  0.454517134820112       0.758240112614423       0.162081764692075     
 -0.623779578095671      -0.207396309074440       0.176347652180333     
 -7.535719806618736E-002  0.502391215193855      -5.915350777006565E-002
  0.256305550048006      -0.476633295542924       0.460144003077211     
  0.523025053015324        1.09582810193788      -0.127926257773255     
  0.440611216723522      -0.128958225598627      -3.789268412552563E-003
 -0.276417268441945       0.371417089701949       0.872402781505550     
 -0.953215810847539      -4.941377231042136E-002  0.244108367115742     
 -0.332990816127846      -0.339087692162984       0.415069570448861     
  1.751430653269091E-002 -0.431481608409852      -0.193857163276012     
  0.432575556228505       0.648122156560405       0.788644225226481     
 -0.143526053267873      -0.354366347780712      -0.568574913686244     
 -0.196251135671069      -0.698591100780149      -0.538595720400214     
  0.666457004207264       0.453542484493393      -0.548721048204287     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9865806404520      -0.649275007363082       -1.12560439065880     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.63148536304648       -21.7229567897761       -23.2168773790807     
**************************************************
     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
--------------------------------------------------
  3.647027575399971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76393679314227       0.184804499909110       0.304440974635023     
  4.909041159619570E-002   7.88190819308383       0.121263545918313     
 -4.021115583104846E-002 -4.379687442335697E-002   7.73982328013857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57670596330667        4.18049265993846        2.56866138045705     
   3.90410906477906        4.06653270990827        2.48445963759199     
   7.55390813710042        7.99209394661352        2.67536637197306     
   7.24159497778737        3.83141793877341        6.52283667980053     
   3.52013324385075       0.204087260671899        2.48163696126667     
   3.14480661205066        3.75874747472307        6.34332730583601     
   7.19634532623157        7.82277153911871        6.45932431454779     
   3.49661489024336        7.64552877980509        6.44329841786148     
   1.61425763398489        5.73693377416081        4.38878625830239     
   5.41548167980123        5.85106232139958        4.50612078184519     
   1.63104579352062        1.89008843272713        4.24364369198235     
   5.40044329646628        1.90986268927442        4.44521003506353     
   1.63020135218404        5.81405595119893       0.563635673104246     
   5.51510505192115        5.95319728509483       0.596988469024364     
   1.61924441517931        1.94201665439567       0.379143406108829     
   5.52945649163571        2.00487338494467       0.524481878989169     
   1.82780593075960        5.35104484918173        2.48351428376809     
   1.37535683007475        3.75706914858129        4.72302725775480     
   7.41503383298942        6.22017975523044        4.21031949514300     
   5.05303740348422        6.13516445834303        2.59723379919424     
   5.81276034533562        3.89357842769498        4.20565335391543     
   3.52809559883957        5.47653707634985        4.73953328918248     
   1.25221065009961        2.11316959375418        2.34491860445984     
   1.77835911785609        7.77836955620943        4.14329187552595     
   7.43134029752081        1.72968432311746        4.85832077648433     
   5.70352989045837        1.65327571019441        2.50338665634007     
   5.20105825926872        7.85359107076233        4.77755346632140     
   3.53511209086581        2.24574026873680        4.17015986677847     
   1.35191385078693        6.11889643053744        6.27799717481725     
   1.13587413792973        3.88476571117778       0.165307072931206     
   7.52315149961205        6.12576796360078        1.05433440610772     
   5.80525473171546        5.77800890276292        6.44781826773920     
   5.80630255594302        3.93416299659961       0.857344008495214     
   3.60993107634863        5.63290700218079       0.312374976077199     
   1.93026137170406        1.63453753043065        6.26213029294927     
   1.80149085154621        7.84404266458708       0.795537144437770     
   7.34603482698218        1.60670889169956        8.04816706513487     
   5.17947892174673        2.24000878800805        6.34179346629011     
   5.26653088339064        7.91943688782127       0.410452986618188     
   3.51133831767136        2.46242363956365       0.791237992806853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.221535754237     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.341342564069394      -0.527049928715947       0.640557975196062     
 -0.728982037330722      -0.559834947632324       0.346788522819156     
  0.346825051794798       0.559589947932384       1.195943304091128E-002
 -0.489102284711490      -0.501318239141681      -0.712216020080686     
  0.202113903955343       2.584686575597353E-002 -0.709650896578312     
   1.27917933652152       7.608642552406376E-002  0.178567466193986     
  0.946794670280424      -3.654704357311387E-002 -5.094967091596947E-002
 -0.762296574346565      -0.216186547167785       0.105609802891908     
 -0.496427051588682       0.446964607061658      -0.144974927289053     
  0.920358811092216       0.292911417295323      -0.100049478545413     
  -1.19556618296607      -0.350161221485937        1.10680808243341     
   1.46423896299377        1.06687454962545       0.167527124424074     
  0.409672344902358       0.317672395206034      -0.860424965649310     
  3.561712253496743E-002 -0.359159673381550       0.794036685644906     
  -1.03910616234992      -0.543373379874293        1.06700601029967     
 -0.996790611452118      -0.172246269371874       0.497994926796633     
  0.411966999398833       0.671188176740125      -0.159896341985238     
 -0.531069908636827       0.739267123419755      -0.522560613646198     
 -0.313642759778695      -0.460503377104380       0.483187932718721     
  0.711446423270539       0.301082597063294      -0.634556478410786     
 -0.402483689158609       0.488516452709615       0.141039081723313     
  0.266559672721490       0.632424750528777       6.574955478800711E-002
  0.290904885094251      -0.322277681651168      -0.450043538197608     
  0.794234130061513      -0.255266046683967      -0.426276264196712     
 -0.168180080256566       0.178984952727306      -0.307446816287336     
 -0.513772879275817       0.236061150777674       0.117396790981491     
 -0.361081428937514      -0.314834304608493      -0.109061237028234     
 -0.362849169856074      -0.591561463599363      -0.693641479302871     
  0.265904372893336      -0.322427463683351       0.263313269268858     
   1.03732451930434      -0.380025816399435      -0.345399326403782     
  -1.32586636563504       0.944368228580504      -0.142607430654543     
 -0.121386502670116      -0.343645173705063      -4.000380455646475E-002
  0.225922174180341       0.702658601649724       0.122561546485101     
 -0.650806236923624       7.803958273013054E-002 -0.187684043411293     
 -5.573915669778159E-002 -7.243354635624852E-002 -0.115887060804312     
  0.908560478718341      -0.507421204869510       0.572190367894532     
  0.485371426263896       0.586444851791878       0.229968570646433     
  6.885543745423421E-002 -2.873115223670738E-002  0.191126989164713     
 -0.400000399115227      -0.185100476790811      -5.072610023182853E-002
  0.190060759826988       -1.29168494817228      -0.346708786807412     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2352602322695        8.47867804956508        1.41951955286382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.83464629858659       -17.7576610495262       -21.7440929857880     
**************************************************
     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
--------------------------------------------------
  3.647027575399971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83254547536934       0.104479282404820      -0.198200351754540     
  4.975247122531695E-002   7.88034072763236      -8.967098658368353E-003
 -4.018976427425260E-002 -4.377357533356336E-002   7.73570584391139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62568249359927        4.17079752894035        2.09110360361417     
   3.70519127514219        4.02725538458609        2.13662657167835     
   7.55052538577200       0.196589135590779        2.04773657089447     
   7.33689128144993        3.72250173513325        5.91671230842403     
   3.62270736322353       8.085652894779491E-002   1.95433387753335     
   3.38776913203782        3.75865247940761        5.99200417291992     
   7.20847015487382        7.70226004766836        5.94301746384013     
   3.34528149523010        7.60371242793463        5.89296223624497     
   1.60920350152861        5.81943165764647        4.13120264292637     
   5.50328460386869        5.81552364753718        3.96892467260740     
   1.59410102988377        1.90095404914055        4.07377479740602     
   5.50917872484928        2.00153774959419        4.09497814488490     
   1.56355597351604        5.81076405863185       0.310986912809685     
   5.47915860344802        5.82792266615535       0.205752619338623     
   1.59061735180241        1.93518143104710       0.252199397260198     
   5.44762406203438        2.04841733554685       0.195391959553435     
   1.84600713625681        5.38803909949600        2.17416168272411     
   1.17903293519683        3.85936299067492        4.30068680079810     
   7.51970290503945        6.30574109573415        3.74555507105578     
   5.24893477398761        6.09615444241934        2.09495652108418     
   5.72954831506246        3.95092105569504        3.76649852179840     
   3.54580474346263        5.57455142611136        4.42760999430940     
   1.09883814158117        2.17343277588280        2.19938847803035     
   2.00094825242065        7.81274853472042        3.60030819607287     
   7.56913440501593        1.58776373693011        4.36815253521298     
   5.67204444022332        1.69653639046232        2.10227050504514     
   5.26980262632312        7.87196470488289        4.27962718435536     
   3.50161254036033        2.40616453275338        3.68312703232513     
   1.29136064782073        6.04890824949328        6.12311535827873     
   1.28869732992930        3.87442411198192       5.443722136894073E-002
   7.41396789158914        6.25735016975009       0.487526538917878     
   5.76210199455247        5.55667149770748        5.98880450501378     
   5.76586427453079        3.89856133123530       0.510388313833052     
   3.55135447651389        5.53496017628406        7.55094341654262     
   2.01790347073953        1.70242134336443        6.02876997445799     
   1.82485026433910        7.79472782713012       0.490986013873338     
   7.42779797869174        1.74448534737687        7.49809408049586     
   5.34310291153729        2.19028737436505        5.98942853251812     
   5.28667757095274        7.83311551830637        7.57511513230163     
   3.52647989386844        2.33276418233949       0.442205309632733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.054790145470     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.811483694456808       0.402309334705692      -0.600045544258253     
  0.464700181055985      -0.171377262759032      -0.411906614129381     
  8.366949886465201E-002 -0.173551464968008       0.145515068119638     
  0.465915814815965      -1.578518341618073E-003  0.411098226035392     
  0.653223605606482       0.585424387241001       0.438065826066030     
 -0.100117296616257      -0.101421047401379      -3.749331668255642E-002
 -0.141987658814045       0.101894290507161       0.220714226673888     
  0.953355573078954      -0.403514705966126       0.518054767644027     
 -0.602253762636945      -3.802054299924791E-002 -0.339737392042572     
  0.218406137805014        1.32755041401277        1.26953452569411     
  3.729184450212779E-002  0.285392185799279       6.069530490657232E-002
 -0.404861082262670      -0.919298522555023       -1.15203146875080     
  3.391411745173636E-002  0.265179125308109      -0.930651276567827     
  0.780930596609218       0.964205806974013      -0.864831657736628     
 -0.576479831020252       4.176777125861286E-003 -9.574861312129758E-002
  0.782241551802096       -1.11838286979005      -0.486647569311303     
 -0.187288615501729        1.15898861936342       0.524240132725803     
  0.417387080689853      -7.824055095849736E-002  0.928636097616353     
 -0.254513668850460      -0.412317237094822      -0.338512444552190     
 -0.531197127800252       0.109605743216833      -5.774780215116523E-002
  0.719265074600120      -0.490512321496249       0.201912428154214     
 -0.214265560404521      -1.547557138049011E-002 -0.519397989668117     
  0.956691935940225      -0.784778537240239      -0.419917678904297     
 -0.242682537083954      -4.885855906427384E-002   1.14258596387973     
 -0.779735642620654       0.364974449935202      -0.423715196776135     
  3.304051332212907E-002 -8.724491422947953E-002  0.494616689994360     
 -0.392485445873450      -0.299239204143045       2.333518622931532E-003
  1.382614583558306E-002  -1.19919063082705       0.952335279814874     
  0.153455198397112       0.216150889867395      -0.713513271851132     
  7.818260747105782E-002  0.218975652952654      -0.314537684889621     
  0.660263934016063      -0.616758829791327      -0.355612474653298     
  0.199175643613247       0.134738798560461      -0.202904603856843     
 -3.265506306416367E-002  0.414904232235110      -0.218979723590745     
 -0.721103881001908       0.387007372753585       0.850900598429042     
 -0.378309088299295       6.844570832484645E-002 -8.621619480223722E-002
  0.191899874768455       0.151009659150807       2.294334912632002E-002
  0.149680697941559      -0.214828453732375       0.357177767302347     
 -0.809487848346139       0.517323117071886      -0.418097077569762     
 -0.780212874775690       0.116867653579159       0.223984273571693     
 -9.567875340312809E-002 -0.626611795909083       0.218695866048759     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.57935423123006       -3.57733515999342       -9.10076911226383     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.83006075024088       -3.81711639502458        33.6399502191094     
**************************************************
     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
--------------------------------------------------
  3.637102253040407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74290222180582      -3.265315943860440E-002 -2.622560119043961E-002
  4.853213472920315E-002   7.69876228743250       5.570370489126633E-003
 -4.087665538160414E-002 -4.452171805529224E-002   7.86791830270751     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37221888885129        4.08387834955554        2.32528300310700     
   3.62358211111066        4.06709774442040        2.22096426265418     
   7.37826409549587       0.165980960548085        2.36338484760598     
   7.14661394801993        3.78745811357759        6.21414776379340     
   3.33529504801588       0.293167971173119        2.24408394901458     
   3.27655356022344        3.89201193096729        6.20964820408248     
   7.15845850502506      -5.986281827583339E-002   6.26386148736596     
   3.26599834122170        7.64917466839456        6.05094037652786     
   1.43821527397816        5.84571004327188        4.24874718081116     
   5.22921456031716        5.77331605512869        4.27787928666729     
   1.35890317593839        2.05909129133069        4.21821275106096     
   5.30487377624341        2.02614447371771        4.19593524357846     
   1.47240856865592        5.84645522942066       0.312776658730561     
   5.21779109367688        5.91580197617309       0.253654202181842     
   1.48192679175365        2.01969376716995       0.312993116928096     
   5.21544175229966        2.06055398276629       0.259812742247393     
   1.71411519875575        5.60695415352736        2.26504739341820     
   1.15976846165529        3.96223751952588        4.51596833595732     
   7.22426211495947        5.94585917640633        3.97457559705774     
   4.83912068619102        6.16156950563737        2.11263865087304     
   5.43277355074004        3.93628271556753        4.08030480187815     
   3.37817316653565        5.59828593950670        4.55217911416213     
   1.13155842568039        2.23066191050841        2.30058834159016     
   1.58289771267960       0.103401591705752        3.97307438383836     
   7.21483343052136        1.84773505832120        4.45477532058125     
   5.64612535385456        1.80272332065040        2.21560393887029     
   5.12782583569281       4.351655280920914E-002   4.40525787576594     
   3.33701005289490        2.23230587435790        3.95131145493606     
   1.18615551819241        6.14511633477736        6.27725629466846     
   1.11774766210303        3.99569335000043      -1.017412764741478E-004
   7.21465160388149        6.16963134667288       0.642370774230814     
   5.54933763708358        5.72532677139297        6.22415389937895     
   5.47034806844755        3.92855007103838       0.452459213141856     
   3.31176004450707        5.54647975356895        7.82412213856176     
   1.61368738795385        1.93110823920183        6.19995464484966     
   1.66812294074761       5.117809651187416E-002  0.459531669049473     
   7.25831260628634        1.81606215109201       8.229249460176211E-003
   5.01040490724683        2.37071140820739        6.13784568742174     
   4.82685805907403       0.191660163736608       2.641481472246720E-002
   3.37515908029345        2.39085483394195       0.545057352116396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.144334815028     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.302355167562677      -0.106473326577938      -0.902352521107011     
 -0.787411428699128      -0.209499540214187       0.354067511338177     
 -0.764818901038532      -0.136659023068873      -0.588929284915764     
 -0.182058487484319      -0.217988129789896       0.236106610790750     
  0.567930911220359       0.175142141248005      -0.504758659280882     
 -0.748163150733411      -0.746209861695337      -0.346862020153240     
 -0.751078572996288       0.733775181393520       8.413624694893131E-002
  0.309185909835540       0.379775532831156       0.853274009620605     
 -0.293048636054012      -0.128213980517923      -3.340630613624052E-002
   1.47715428573301        1.84470883652922      -0.622574832599825     
  0.871326268853337       0.285813258030658       0.657230848428982     
 -0.554134373740712      -0.423191875486346       5.810429423074908E-003
 -0.388390732361448       0.549485688245299       0.302125690549526     
  0.814480081432740       0.419004112153954       9.596598227329479E-002
  -1.21897380756986       0.801327606312459      -0.559671310237323     
   1.65923395451867      -0.374600171793635       4.580309223472236E-002
  4.130793356791630E-002 -0.102297235118104       0.564879207831208     
  0.107254818436658       9.529924037685124E-002 -0.352144367860221     
 -4.543458264821488E-002  0.311263553598064      -0.275355864124543     
  0.661719481715246      -0.786453851440419        1.27131895985501     
  0.444553168733167      -5.767350648863978E-002 -0.893614410758217     
 -0.934825082636070       0.534871759834883      -6.201813373002460E-002
  0.291533075214682      -5.891239610396685E-002 -0.778772479985874     
  7.395210915571448E-002 -0.261404678505265       0.301088675544159     
  1.377795953823336E-002 -0.278224201486527       0.391201436475743     
 -0.794942400596417       0.211280221401802       0.543179614455680     
 -0.435086916179301       0.128528386444737       0.199541988950227     
 -7.969749881817817E-002 -0.230841249011289      -0.303498952425427     
  0.104385335854732      -0.199951943333161       -1.38407067078297     
  0.324771905818801      -0.242169238011798       0.704085041305481     
 -1.066420614164201E-002 -0.150066291651017      -0.199883555032062     
  0.198882103113573      -0.377063281227891      -2.889615558582693E-002
  0.469437402646036       0.983064756334129       0.538759453167060     
 -0.190344824948250       0.169767447332366       0.206489452902178     
  0.520002251879879       -1.00612979622265       0.198482612605962     
  6.951712843870322E-002  0.707524908880596       0.475623616025472     
 -0.402299699049259      -0.592004671754962      -0.166228700545876     
  0.387778768676091      -0.985399378707131       0.117907507836889     
  0.283848452349991      -0.353577546677480      -0.369200066973161     
 -0.821072221831925      -0.307361965642283       0.216383564953328     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.5835863694819        31.8964379392019       -13.3072730816670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.28209369761982        2.93430758085257        15.3493045419398     
**************************************************
     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
--------------------------------------------------
  3.637102253040407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80776392079897       1.095133573085665E-002  0.144447324831748     
  4.979865263144323E-002   7.97639536195457       9.950791827414877E-002
 -3.983760556400540E-002 -4.339001384437833E-002   7.66792251046642     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29386234763792        4.43576144013353        2.48798044332494     
   3.48319534821854        4.28860540848129        2.42273589967306     
   7.55601535815899       0.401685103298820        2.28131076593909     
   7.03346658504239        4.10818614266509        6.24654646607194     
   3.39802986725965       0.306453257288826        2.55581146101481     
   3.14777938549430        4.15453953959136        6.21582866094292     
   7.11562868331441       0.172626094432871        6.13334455452287     
   3.18735322637287       0.170082325533238        6.29387575875396     
   1.33551226546731        6.19940483716045        4.31866494996939     
   5.26930937715143        6.18517418532064        4.43882105726675     
   1.35153155455574        2.17861778153240        4.27095887953443     
   5.27253748183044        2.19662039378238        4.20929011000395     
   1.53470702903149        6.22153138284394       0.460369825650512     
   5.29019996903838        6.14724433237748       0.554305137590172     
   1.45584932668518        2.30030518685228       0.431039533834286     
   5.27357287763075        2.24602838063612       0.465534049469454     
   1.81409601343851        5.82989973803176        2.40076948064528     
   1.09172388376374        4.24893863248794        4.47760793412599     
   7.22292593234648        6.36915374213102        4.06349556558673     
   4.84146578483441        6.33423906231228        2.39598937442165     
   5.28274880057092        4.29167924394517        4.07347457672239     
   3.29087710028609        6.13511471781447        4.72649848957737     
   1.02195070123092        2.52506737453694        2.34417554724083     
   1.50318087732173       0.271734098335147        3.94261297029235     
   7.25382142691888        2.11126821565221        4.59428615068887     
   5.57123356948556        2.03312687396742        2.32111670969302     
   5.11198972464186       0.215676430604019        4.49189210710706     
   3.35814597772012        2.33135816912790        3.99543211004104     
   1.08619318388903        6.55965386221716        6.25317866688814     
   1.05231804479442        4.27520398835172       0.207911277925918     
   7.36220631460363        6.56038406089494       0.881066079890132     
   5.68174663023930        5.98054508557128        6.31080415336981     
   5.54559063172437        4.21239520171830       0.838572055222820     
   3.38073440619884        5.91330962619969        7.74009193449492     
   1.62630742345578        2.01276524103541        6.20905383776639     
   1.73186894802024       0.315858887342038       0.607976079640352     
   7.28964563847048        1.84541337520832       0.232319281836564     
   5.04177162908008        2.54936245115834        6.10137091310520     
   4.87305814876063       0.347084985108066       0.204372154010950     
   3.35196289921845        2.42562595112821       0.683419356330303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.044029899349     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.387570736830232      -0.126856856584706      -0.255519281948310     
  0.142580236485247      -0.962323446189173       9.358534949500269E-002
  -1.14100629461285      -4.805015763116594E-003  0.264623145548503     
  0.922864899840888      -0.812641394165258       0.455644312062143     
  0.665124998488284       5.048965717636795E-002  -1.38071821796344     
 -0.206644319574445      -0.455005011500702      -0.699700190648151     
 -0.484771052077945       0.136211860722270       0.374578063681123     
  0.301751444747386      -0.116527625787799      -0.400062786143720     
  0.530696274941042       1.684204421967129E-002  0.259629131360288     
 -0.170068243706518       0.746580048663511       -1.21567295942610     
  0.138186300490973        1.40052606453966      -0.326997956002640     
  0.303940915708606       0.359254293936153       0.443553795122826     
  -1.29790530428722       0.174323674797771       0.145092431420705     
  0.633719695998853        1.45075399266673      -0.367205084952812     
 -0.913137430355463      -0.150229953407206       9.302625257194211E-002
  0.500089786468616      -0.381235384078350      -0.265007164362821     
  -1.02231255053524        1.31672886982767      -3.459633511617564E-002
  0.407549957850155      -0.242612878437922       0.622682999116547     
 -7.485016500457971E-002  6.311226734421859E-003 -5.938226007746208E-002
  0.501721865809665       0.289472979098576       0.342462291789765     
  0.601705809647386      -0.631409325223300       0.240578646477365     
  0.311758810543483      -0.102012219414177      -1.285115242031607E-002
  0.666409554553351      -0.274691989762216      -0.400570446535730     
 -0.328461776803300      -0.669145895614580       0.199892933691427     
 -0.483267875377994      -0.131926717520049       0.230932912559714     
 -4.663452580336662E-002 -0.508898369503943       0.833702644011807     
 -0.179425928438313      -9.914875246758680E-002  0.207563322799920     
 -0.923387812849285       0.152749633759866      -8.345183677921736E-002
  0.364920668903163      -0.266333278899341      -0.817744664206760     
  0.395958218288064       1.597267179628752E-002 -0.370191847982903     
 -0.384076520488268      -0.365516152329520       0.272442014345801     
 -0.247220865587574       0.329099364325531       0.380207669238514     
  3.574612654180460E-002  0.267340171946594      -0.542687661764045     
 -0.456624120622734      -0.325734264522400       0.473164629698764     
  0.189564329568817       8.755062258790756E-002 -0.763375006618587     
  6.053399741542208E-002 -0.969412453101447       0.875923508786954     
 -0.487139956340018       0.712028242633009      -5.065102833381518E-002
 -3.800461663489731E-002 -5.115825500324415E-002   1.04068298121572     
  0.844739457424621       -1.12863402062819       4.705147232427865E-002
 -2.964543139850764E-002   1.26508421102826       0.154691543940675     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.86980253176318       -20.6017619884352       -3.59594319758015     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.89145214151539       -7.83335034975809        1.47254604119994     
**************************************************
     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
--------------------------------------------------
  3.637102253040407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77709422890477      -0.127873377100957       2.081400216087444E-003
  4.935105654374705E-002   7.86322731409805       4.791056775858035E-002
 -4.018854621705286E-002 -4.377224865933352E-002   7.73547139285814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20024472885803        4.50072398976644        2.13984705757340     
   3.38379556131077        4.34704171495856        2.33049826642547     
   7.12813407718428       0.513020362498094        2.38375633796715     
   7.13304814616429        4.19109473738930        6.09113918279789     
   3.25988661495799       0.518952641372533        2.32266124666738     
   3.24177858802972        4.24023563760117        6.22780805488109     
   6.99764576362052       0.355390264661159        6.01057361729691     
   3.13212064906851       0.267710842543204        6.07900365015058     
   1.36626040151364        6.35776649228171        4.27023393081336     
   5.24887968317157        6.33168746155262        4.26451469092507     
   1.32753626169347        2.45836471165439        4.23368748873901     
   5.19530384253815        2.34738308504112        4.28780148594442     
   1.37490706874871        6.41736557992179       0.308255192492276     
   5.24504441768984        6.35208227611053       0.281711601349946     
   1.29385856163972        2.43426055761960       0.317106289990731     
   5.14509102126348        2.36796329612843       0.380197819886592     
   1.67642977392700        6.15067979265218        2.23952553206458     
   1.05533623449845        4.53124931876685        4.55040310499571     
   7.18123559550676        6.55608514032692        4.01948939831757     
   4.82895345923766        6.60326245599431        2.33235501101595     
   5.54655416605599        4.25205906130993        3.90839806426947     
   3.32028734101320        6.05389508356871        4.52803009277130     
   1.19449341254975        2.85011427339226        2.24876373580955     
   1.41618497667958       0.512200446063957        3.93951466027408     
   7.19548024434177        2.10797108961761        4.28836460536623     
   5.17142966744386        2.14675528313955        2.32134751378509     
   4.93499137129153       0.345622830025765        4.50295784933675     
   3.25059931013035        2.68758233965769        4.18886241365636     
   1.07920288506763        6.76898737588297        6.21144480483139     
   1.05380821252302        4.39344060784505        7.68746201144933     
   7.19795396387552        6.50945369902587       0.681822192250816     
   5.48027885066876        6.09083956502105        6.15072923282302     
   5.18212600149104        4.38206781424019       0.588317556199638     
   3.31575526358696        6.10702804340305       6.641408166652946E-002
   1.39460942859002        2.08500029815137        6.18495660037894     
   1.47213901097121       0.519305424863887       0.816364773779517     
   7.09754847393676        2.32894781386220       5.351317252492024E-002
   5.20617654485578        2.60910964099805        6.16354186375980     
   4.86768643802279       0.425370836866081       7.242135383843946E-002
   3.21960108458185        2.68153898100041       0.442808570534066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.158836287119     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.445130965690461      -0.116897388637556       0.273225902751141     
 -0.103683049329967       0.769537394238126      -7.584003191016400E-002
  0.756227311210525      -0.307056298132235      -0.959131257616297     
 -0.394053021127720       0.132913617972273       0.299658477985279     
 -0.350271496591510      -0.212543998978100      -0.584627607554912     
 -0.313729553910975       0.198762342280603       5.812634306621996E-002
  0.101463826955752       0.296875565629660       0.875873846167209     
 -0.253053141332256       5.193880501423703E-002  0.714791681336043     
 -0.418322014048466       0.861573166963354      -0.776408470635266     
 -0.538259517134165       -1.32786573942380      -0.804262761538715     
 -0.174333388884185       0.538736210856650      -8.454693472911755E-002
  0.360873376648789       0.481649131874287      -0.931978848814980     
  0.133234213930292       5.803829246732726E-002   1.51785595438893     
 -0.760922111519419      -0.164902508503913        1.03973643736453     
 -0.182691642834596       0.530290134303702       0.435556737409302     
  0.334207613575851       0.355451384333917      -0.494559614338979     
 -0.304926773614642      -0.678440229930723       0.961291837320429     
  0.476007929123586       -1.30892775815749      -0.431648701475550     
 -0.137855704960544       2.560179257243021E-002 -0.404217979923054     
   1.03570110715702      -0.468566249595482      -0.182239520357202     
 -0.279130524964486        1.02832289939798       0.279943444901527     
 -0.331214906971910       9.182370348834917E-002  0.234856532162356     
 -0.200786523070756       8.998668924828895E-003  0.459611566322304     
  0.624515992957694      -0.245832304139197      -2.307211852034227E-003
 -0.860395762252270      -0.212148301456749       0.258485414081578     
  0.547527346132570      -0.516772358476142       1.301446221557810E-002
  0.103488524084060        1.06118894003084      -0.130216585399300     
 -4.007276401262785E-002 -0.250489893857180       6.110482050143562E-003
  0.101013946536652      -0.155979075349888      -0.908121970045489     
  0.397641246736806       0.430568528609076       0.207374626509134     
 -0.277996314785035       0.102293309131898      -6.630357131688482E-003
  0.507497025451035      -0.162268922532284       0.248069229279255     
  0.932839136289357      -0.178591202797956       0.256511502717317     
 -0.619555933243607       0.382961133297042      -0.460401210721077     
  0.212163896876870      -0.192509229735884      -0.821459620689057     
 -0.300292278613600      -4.863957243896788E-002 -0.718621983814234     
  0.263794957930868      -0.770665253234454        1.10207011887085     
  -1.07319867479926      -0.112040033505186      -0.382347716245525     
  0.498761509334650       0.333022191880381      -0.160282749380399     
  8.811200259939822E-002 -0.324140901686525       7.545135623292373E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.54184432600495       -14.3885159144507       -6.12456875093050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3199562266284       -8.86357402711837        11.2253280707821     
**************************************************
     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
--------------------------------------------------
  3.637102253040407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81149691393287      -7.778897532064845E-002  0.118264408856512     
  5.021571259967718E-002   7.85622320513886      -0.128231715701164     
 -3.984253838732341E-002 -4.339538653849297E-002   7.66887197784034     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27010433076494        4.50863833900063        2.14634345631002     
   3.36519371653844        4.45771166114598        2.20803680541351     
   7.20994933010382       0.663052265548593        2.39933086228733     
   7.10918263351141        4.24286147065456        6.04501001083409     
   3.31181522247560       0.487131874165302        2.18166152876840     
   3.13440160065525        4.28276529332171        6.02197454826418     
   7.10283044865424       0.442861867425037        6.14056358410705     
   3.19964936583489       0.388759466428091        6.08307672712090     
   1.28462073501559        6.41573397668757        4.06146085337026     
   5.20509413539773        6.36457297566808        4.10592366760663     
   1.31441739390124        2.48607437878438        4.10051929144167     
   5.12722597968815        2.55292936572069        4.07464669415522     
   1.27713683461834        6.45278298549138       0.239515346238161     
   5.22860379407930        6.40300312065229       0.273960134587781     
   1.27298359592237        2.49260662661045       0.343031823416085     
   5.30025088725063        2.39518429946709       0.350862884780095     
   1.57513042163529        6.06493182984217        2.14118296393642     
  0.982089570837315        4.46713721383107        4.29929657116226     
   7.17931163415945        6.58179511350857        3.86084595269198     
   4.87593517886276        6.58184033962611        2.19497505151248     
   5.44457777064107        4.36164512944681        3.85505612407131     
   3.31049044895586        6.12083351204922        4.39115251633200     
   1.04475682512268        2.61680616513161        2.20826832772846     
   1.67193970941875       0.537787239610897        3.96489823870132     
   7.21638326819278        2.18468043640331        4.51148899913435     
   5.40039879380257        2.15384255410245        2.26036249617729     
   4.97553746555232       0.434185828045541        4.44900103682229     
   3.20105517976810        2.76656233834172        3.89414323115316     
  0.934679618240768        6.61494893525945        5.96097085444981     
   1.28041058057345        4.47719652711557       3.370654566113594E-002
   7.17042937782866        6.39980245152662       0.728553304177885     
   5.66076807652673        6.06724972649011        6.05043002105851     
   5.40108336616339        4.35687755889961       0.637967453275115     
   3.36186761382762        6.41861310650101      -1.133302100190182E-002
   1.54430901142226        2.29099168891135        6.12533418811459     
   1.41010109142073       0.471550926827304       0.599135858645692     
   7.15382929284274        2.25553455747889       0.284164879969043     
   4.93412353387551        2.79194014228962        6.14818162758335     
   5.18892657982548       0.420060697931526        7.67221216520968     
   3.33907027930775        2.51777430382944       0.663350481932161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.417478982417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.146572017291396       0.261713149628484       0.612607764290148     
  0.199871978844238       9.567871105278211E-002 -0.393047483650325     
  0.275383773652623       -1.47704510778461       1.153940701738939E-002
 -3.090914529777301E-002  0.359873637448220       0.506314388811971     
 -0.330685790622153       0.478386315746740       8.970667602976452E-002
 -5.997110004820013E-002  0.710019511255253       0.361002799849300     
 -0.528103331059170      -0.687456962668358      -6.015441478059507E-002
  9.161389408751518E-002 -0.105983767659805       0.142942023482547     
  0.440226817903037      -0.292460444441845      -0.121264635069472     
  0.756707054184058      -0.293940974196443       0.275844347300485     
 -0.113230022774925       0.136438146513805       0.516860172029888     
  0.922882359734175       -1.96628747284646        1.56791103474363     
  0.423407904629560      -0.742660859584153      -0.256384784471621     
   1.51993095380458      -0.903150565155196      -9.877111478239216E-002
   1.26793815539837      -0.349825326165231      -0.117159769543167     
  -1.55999465872169       0.908222311770452       9.846806338502113E-002
  0.193403991575688       0.532852753895885       0.628113183634562     
  0.408755075594551      -0.375924811985947      -0.147825635461707     
 -0.138536476240542       0.333497388262722      -0.421693723476281     
  0.106293776486459      -3.500468017405842E-002 -0.153894682812230     
  0.248828450288479        1.05237449417269      -1.944987412572966E-002
 -0.706466319051290      -9.743148873333971E-002  0.359588396831274     
 -8.950446509230998E-002  0.556176060124099       0.197887156756602     
 -0.502773924532507      -0.312824821989335       7.281449168215771E-002
 -0.908415195336361      -0.131717701788837      -0.303944145582198     
 -1.164361895402452E-002 -0.189146604981320       0.290706035084833     
 -0.149914781852064       0.885557594280673       6.143773205901069E-002
  0.351990004533545       0.127485711152729       3.912981083859697E-002
  0.639005850746758       0.248640197576772       7.032417878859372E-002
 -0.209034333750921      -0.170088626331733      -0.121587972366125     
  0.189059054698396       0.760726459033098      -0.210919478913984     
 -0.738407704191560       0.394603569336038      -4.389568054731697E-002
 -0.365639705353616       0.471122389538973       5.920226977856835E-002
  -1.21751804564904      -0.419561926297815      -0.552667662581157     
  5.937016942253888E-002 -0.271668105678652      -0.622186427553845     
 -0.404816231427336       0.639101201100826      -3.502279882394203E-002
  0.971250813784646       6.618405845423304E-002 -0.666306682900808     
  0.302805979942756      -0.403207335534478       -1.29510179231134     
 -0.364091852292008       0.253403461828387       0.103770029375342     
 -0.788062312072929      -4.483276331122237E-002 -0.421196559191287     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.3675241111164       -3.96474781599619        8.13508899885718     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.122985267703654        2.66720554039652       -3.12483411972156     
**************************************************
     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
--------------------------------------------------
  3.637102253040407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90758262660071       2.647627399937291E-002  0.120116119709810     
  5.038663991805081E-002   7.87286659862094      -0.141012988647253     
 -3.997823262019729E-002 -4.354318092921401E-002   7.69499033631148     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34570850317343        4.69730648213744        2.38352362236046     
   3.40807762212684        4.56384980687769        2.10722456030082     
   7.44874119757213       0.601556644637029        2.28683413323200     
   7.07130948024696        4.40808427190675        6.09058701723949     
   3.30209829878694       0.602274412993933        2.10283775223769     
   2.97307684977391        4.56799733434756        5.96312016301095     
   7.17949702410135       0.473503815973378        6.25201894443364     
   3.27760587957956       0.482162626375168        6.10916009393079     
   1.39371405960430        6.46722751813767        4.02612676459615     
   5.28431291070896        6.47117884270885        4.01759551502193     
   1.32359839001780        2.50253122212525        4.03687111428213     
   5.30246208844529        2.49613424091886        4.15651059930340     
   1.40076754187330        6.52696153935794       0.163391002172603     
   5.30188825164364        6.52326556081616       0.217121527092286     
   1.31941848554243        2.65352527086234       0.141669437641745     
   5.24539946892857        2.61279984196259       0.225558078143770     
   1.67830832719268        6.19409850676009        2.13922841633032     
   1.07812337291019        4.51883304739256        4.33308917196683     
   7.31513851527380        6.70006245701941        3.86577526075331     
   5.05005691914362        6.66212474939439        2.20291362014033     
   5.60687053632851        4.44117158980154        3.95333149793358     
   3.31628747986501        6.29765752221750        4.24297571089923     
   1.03729874000235        2.73282711597072        2.09010691683905     
   1.59724814431555       0.524891192743448        3.73660396840183     
   7.29024473738600        2.24697694969814        4.59524997713866     
   5.64132517695152        2.30448153535266        2.35847737684950     
   5.00739630446634       0.571245740906192        4.32382223584291     
   3.27007530536104        2.75177196547416        3.68769060897220     
   1.05536693284593        6.65084168337634        5.92051006071826     
   1.25601904260761        4.55279951700149      -4.500894223361223E-002
   7.34056002521852        6.72840581262702       0.550878387291984     
   5.72915509675985        6.38143937996427        6.02694052716566     
   5.58921273253064        4.62446158508133       0.404019850587553     
   3.35889637305700        6.33312970305947      -3.302019981919459E-002
   1.64624739193104        2.33551821090554        5.97597613761212     
   1.49697129209213       0.598012190218226       0.464016064865446     
   7.21265196736226        2.41192654727624        7.66394842349149     
   4.78930380592008        2.76535514598765        5.97869742532571     
   5.03670815544866       0.658034169875828       0.236998468875342     
   3.31480340134630        2.72387155730995       0.617584402002211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.128576899435     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.105611279682630      -0.414622030400410       -1.10302722247286     
  0.340358963060182      -0.439391371901299       0.472225360537416     
 -0.550683599831442       0.917515084917791       0.713655645205041     
  0.457776143616749      -0.321713503048187       0.129702075721833     
  0.794786481266976       0.804495724656405       0.938086048651943     
  0.685759479431887      -0.925557880604778      -0.630876032127798     
 -0.144316374497913       0.198482837287084      -0.882230713847053     
  0.113884530428172       0.439621976837366      -0.696528529802776     
 -0.611431963106555       0.303112948881786      -0.366284605999502     
  0.614860933361342       0.774805627784160        1.31777470443985     
  0.370088952482775       7.452196847722356E-002  9.262535150657097E-002
 -0.631770455729322       3.624826148975087E-002 -0.185490698482577     
 -0.641929429235619      -0.624552122528300       0.266008572538046     
  0.910214308647796       5.283574500840633E-002  0.650763444377465     
  0.339581052860010       -1.24607882884746        1.12005373225916     
  0.298513184279139       0.199113206830144       0.893046225573511     
 -0.496100849961810       0.103504171976042      -0.602706504777786     
  1.516472922448845E-002 -0.553671769463640      -0.237125641567279     
 -0.161799486884758       0.104237350946789      -0.518197858776550     
 -0.135572328146753      -0.330909374874988       -1.73176115576251     
 -0.223990258649415       0.954804626040780       0.100942017198187     
  0.499196697983217      -0.405884211622610       0.951978497355219     
 -0.652005539867201       0.396258442822075       0.135964251456188     
 -0.454015518729924       0.314606912399216       0.730577942704612     
  3.135658545021927E-003  0.130116932482606      -0.164537391141237     
  0.327552218360888       0.127380472592726       -1.74648537580755     
 -0.255351169837758      -0.581689133730968       0.699712036072542     
 -9.868056869666923E-002  0.204398255624441       0.115431515432084     
  0.678214931715587       0.481970623628056       0.226091209391914     
 -0.252901921116049       0.469188509702868      -0.185350970071959     
 -1.207061013051695E-002 -5.589534209818987E-002  3.647860532972078E-002
  -1.10695043165141       0.144261727847782      -8.046771953685253E-002
 -0.343538559258985      -0.918296554624219       0.439809547783054     
 -6.308099544523343E-002  0.162988346864145      -0.396283724489225     
  0.193476830250640      -0.209910691282596       0.159289302569997     
 -0.145177265550660      -3.451868933021077E-002 -0.228899854128539     
 -0.399923392441988      -0.133080390206296      -5.162582605904610E-002
  0.436036148048047      -6.988028826853362E-002   1.07367770987108     
  0.146138884981609      -0.354320657137903      -0.855366380889059     
  4.751948307912719E-002  0.218756053981157      -0.599954404206522     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.8864381162382       -28.9114336415351       -10.3510666486033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.56935773334978        12.5496941421646       -7.79641886355977     
**************************************************
     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
--------------------------------------------------
  3.636135709180017E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81059507125466      -2.683605936069490E-002 -1.755327328832140E-002
  4.853293542212250E-002   7.81765288657637       0.150757324678592     
 -4.002949112789307E-002 -4.359901027254999E-002   7.70485654839690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33232854352479        4.73076639385266        2.05419621449784     
   3.52721308525213        4.87574812181784        1.92020503637158     
   7.25678468181469       0.785781280044827        1.84071073292511     
   6.95333975936102        4.40652833848000        5.87754664459178     
   3.28874639612601       0.988479842342135        1.94217033445964     
   3.07860313264505        4.61645054491772        5.92102037951589     
   7.05275737815536       0.589570383465017        5.68544431266152     
   3.24830746164575       0.625532346142998        5.96657733909566     
   1.38441397993751        6.60313038395533        3.97455429652711     
   5.22841536940557        6.62949963145241        3.92064323655910     
   1.25619617093654        2.72976460858473        3.91316398545471     
   5.27625033952549        2.75797793560118        3.93419126471679     
   1.39996147557075        6.66264797699324       0.149427271449027     
   5.31093230250078        6.53640122300111       0.115009970691197     
   1.26953034513048        2.66203339284562        7.74078522952406     
   5.32923780068044        2.72902091770640       8.857972411764986E-002
   1.51629191843773        6.25849341966386        1.99574092734589     
  0.990405588242273        4.62798393864959        4.34736711104323     
   7.24006761369788        6.89026961950694        3.62450588680684     
   5.02901258332084        6.93935120893482        1.96127132018690     
   5.52495064615571        4.67727177496436        3.63755355339319     
   3.27947182279961        6.36513285276894        4.29021321635587     
  0.963048419212299        2.94511603595498        1.94826703963419     
   1.41407811301795       0.751371577310036        3.31522187263508     
   7.17395991478219        2.40018888138703        4.14960875223997     
   5.54106251123990        2.42249200630207        1.98405861766746     
   4.95526383247728       0.773905523074370        4.15027844762715     
   3.39067247896092        3.05585636481525        3.81269227779216     
   1.33241005444007        7.00686587660616        5.87448571564405     
   1.08531387799470        4.64504402918284        7.38212268174232     
   7.21920686732325        6.86177276930334       0.310553643102683     
   5.57842321827018        6.39374123138698        5.91553618525590     
   5.64970592389670        4.63614887034146       0.326875587570313     
   3.23839200328926        6.18054881128613        7.60003627750866     
   1.58313477902509        2.40253165102178        5.88611558379967     
   1.59576268640485       0.777345921362960       0.259213468536968     
   7.19111530068534        2.29369609580855        7.40710359648608     
   4.91847207072608        2.91441059698515        5.92541241256528     
   4.96599114037250       0.658539016800714        7.42814793597374     
   3.35267750209075        3.01891924181363       0.381947255698063     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.061624341550     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.230597314092975E-002  0.663266840063850      -0.447903540090908     
 -0.296261312793642       -1.02156431668188        1.08094418802309     
  0.118444813222428      -0.230517398284774       8.558336853901521E-002
  0.785840549711077       0.277678556762844       0.279254014113295     
  0.721056438145399       0.512123676223415       0.427586396387507     
 -0.313745110191593       -1.18312667283090       -1.10213192504487     
  7.438196899444856E-002 -0.424381989439540       0.330497550057874     
 -7.631779558876060E-002  0.373578786707448       -1.30450297091963     
 -0.794122333630033       0.327248779538945      -0.323110586459191     
  0.456071621108379       0.372263618462327       0.523704472922286     
   1.14102474168531      -0.289982129155505       0.272547106446993     
  -1.07951180413214       -1.06519776798638      -0.223982400875719     
  -1.05281525673249      -0.747184610705132       -1.17353213395080     
  9.401945604301785E-002   1.49996966416897      -0.408785639147769     
  0.486240548813583       0.553629817099654      -8.811358337477983E-002
 -0.799365449158979      -0.847057513019805      -0.420601141696194     
  0.563561956235713      -0.161530880233336        1.01944483784788     
  0.342753502991299       5.507918938186486E-002 -0.692636174450664     
 -0.487008943457884      -0.548012229948800       0.631732992603825     
 -0.450013507617664      -0.571634189496771       0.928835484280661     
  8.194692636070752E-002  0.462301648287098       0.169882597326292     
  0.890100831379411       0.113629522387404      -0.770033374896596     
  0.553354684130578       0.100779679364128       0.190065358556237     
  0.676012541119422       0.301930472903878        1.14030385319816     
  9.843589488833956E-003  0.365614979035053       6.791457579299005E-002
 -0.355458870435664       0.464168124360434       0.104835098227234     
  4.565067706154637E-002 -0.491391193519704      -0.184293144502172     
  -1.47684034850546      -0.200689869011114       -1.08050250732813     
  -1.00048399634926      -4.973885157580472E-002  1.503859049598519E-002
 -0.438749908947319       3.546423422328907E-002  0.427632601080185     
  0.675430296896327       4.941597432966665E-002  4.041710289408915E-002
 -0.360462201160300      -0.385802644166441      -0.629121685704165     
 -0.176399494502886      -2.781376717463352E-002  0.324456141466714     
   1.20922808792971        1.06673229688299       0.712682460677591     
  0.177278505267868       7.236154604270753E-002 -0.773988128973554     
  0.222225623690544      -0.385239145263074       0.428783122308888     
 -0.487843711467316       0.286226638476494       0.234760196824507     
  0.548029269151702       0.370913730611765      -0.573695002129369     
  0.203496367182233       0.435416888832585       0.570669629965507     
 -0.359487917229591      -0.131283507354148       0.192733187703244     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.5635846859550        13.9993178831362        19.9522961214075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.664611079693847       -20.0659861774080        13.7044288606131     
**************************************************
     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
--------------------------------------------------
  3.636135709180017E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83040589078350      -3.065652304321032E-003  3.788046309899250E-002
  4.830097561941432E-002   7.80353279971382       0.178452072459239     
 -4.010639086652015E-002 -4.368276733265451E-002   7.71965817185081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35333801118169        4.76911005726826        2.09526070183418     
   3.53673205332156        4.79760651791224        1.98544529731452     
   7.25645642433955       0.839743778078877        1.91768625539125     
   6.98984845953873        4.41142690244616        5.92747789406693     
   3.31969818083631        1.03041858167785        1.92977714206051     
   3.12463407042652        4.59325614437777        5.97938908917047     
   7.09724228901278       0.613144484383588        5.78731638341969     
   3.24617857512293       0.643378537985332        5.99045233834895     
   1.35286880314109        6.63218886840082        4.02354374119043     
   5.21524243007515        6.68299475936768        3.97596003463489     
   1.29116712226977        2.70986384458977        3.93231113056259     
   5.21232874067774        2.79170954727022        3.98223001283420     
   1.35442774117291        6.63500603292191       0.168239696606413     
   5.37163931653637        6.60487773003537       0.184703824328481     
   1.35882727916766        2.69046580211175       0.126135090870896     
   5.34832535129710        2.70364021583194       9.019940204143435E-002
   1.55440780857087        6.25551091826265        2.09535258616119     
  0.953097043175343        4.64584264931543        4.27107128603392     
   7.18314213863369        6.99562083805403        3.85359270000803     
   4.96952416315607        6.78278572622293        2.16187465003787     
   5.58866659289058        4.66343640142601        3.69787450577281     
   3.31756158814462        6.33351410376059        4.35314122202266     
   1.00656259653272        2.88091612373716        1.99209583608621     
   1.53290205142458       0.817218683774917        3.31725492372437     
   7.15918265243256        2.34328216916693        4.17277207007485     
   5.47002455831108        2.41650178504696        2.06439774427296     
   4.94590220036436       0.776840773180314        4.17558880763094     
   3.24029513666710        3.17898715896053        3.79995358899591     
   1.24980643438437        6.91381454490295        5.91083125820824     
   1.12738164880449        4.53805571078950        7.47570630870144     
   7.29481302745502        6.84025445288658       0.376004023573141     
   5.56961586408402        6.47283549427405        5.91455887317621     
   5.71954049688248        4.66250885576298       0.474812808539471     
   3.37079678164462        6.25561262221630        7.72767751671739     
   1.53657366760895        2.30456957751132        5.88161776318401     
   1.60346944035850       0.719084043546343       0.284444568788036     
   7.21549193548946        2.34206147823850        7.43997546205477     
   5.13119547234715        2.95593913278125        5.92885441532344     
   4.95974076151033       0.673454651483725        7.53742481585176     
   3.45077155151285        3.02197247881383       0.375925986569242     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.164055187735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337781390618225       0.237090135092203       0.329626481343578     
 -0.162897817379602       5.051097766410480E-002   1.06659290143948     
  0.474213226336730      -0.274600163240859       0.927267333629921     
   1.17167217921101       0.823858768646974      -8.066900961030125E-002
  0.763766004983245      -0.444868141374201       0.615980280738745     
 -0.457707151797165      -0.142525221645243       -1.01523477970870     
 -0.118670875718245      -0.118780587764607      -0.455447115472394     
 -6.190427634198022E-002 -0.482905696614384       -1.22665627834591     
  8.592382721655668E-002 -0.144620463740882      -0.549396858482903     
  0.468419601073129      -0.407963342265466        1.64229503621945     
  0.196223645870993      -8.037125702438432E-002  0.135152455513492     
  0.230273434105793       -1.53385206815798      -0.409368284345190     
  0.725440922176708      -0.884767168641031      -0.415649372196041     
 -0.402015026277249      -0.149367060851115      -0.191382559464943     
 -2.625490559051350E-002 -2.663267607505346E-002  -1.10898500160136     
  0.129001634250646       5.989443393576521E-002  0.455609762924956     
 -0.117690644889487       3.249923437142837E-002 -4.953521449922120E-003
  6.391230509323016E-002 -0.160937902180542       0.163576040443415     
  0.612383041419069      -0.318954126938356      -0.656163272772543     
  0.363878339874795       0.704962292366150       -1.59796948254332     
 -0.219952850532873       0.298098424361859       0.430485534128204     
 -0.217562846071982      -2.721354546599624E-002 -0.171345290833115     
  0.228123813142032       0.575770507288348      -0.417852094671866     
 -0.203237463048056      -0.539013034776215        1.52696631818463     
  0.278934397695302       0.580599401884144      -0.102572552517544     
 -0.173648393102532       0.361462700062747      -0.639132806195187     
 -0.674355803688551       0.605372929420981      -6.941630309183781E-002
  0.120138392330543      -0.611133045540882      -0.206991710666927     
 -0.180736575872666       0.156846220976863       0.554908557607971     
 -0.121628710554116       0.627078186371705       0.242581192153864     
 -0.144327598104052       0.341106788986813       0.256406552135325     
 -0.212070519065491      -0.838434554695460       0.977619075665505     
 -0.607984081207373      -0.284554244680190      -0.646201496587535     
 -0.456735084438942       0.347224664644175      -0.363890416080222     
  0.471462528453306       0.550533655923826      -0.118081543099114     
  0.146346048829275       0.340336503683033       0.263762084753120     
 -0.232399153521133       0.129989730723613        1.11949965164223     
  -1.24113431472604       0.167554543485299      -0.367514095782935     
  0.298428232100612       0.773212925726856       0.427873425963016     
  -1.13143965011494      -0.292941779650284      -0.315978438606612     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8097153156457        14.9082069214301        11.9877396723507     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.26175879994429       -24.2262053090604        8.81009601888639     
**************************************************
     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
--------------------------------------------------
  3.636135709180017E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88418939197800       0.103536544426891       0.193848814821813     
  4.877008370705768E-002   7.75703041019707       3.068522695059974E-002
 -4.034999886585466E-002 -4.394809840144067E-002   7.76654771842928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43892519065443        4.96724049831084        2.10723761054385     
   3.51488256796898        4.68615786512690        2.15656324643117     
   7.38359741668284        1.01513118089433        2.23143311663102     
   7.35524060191832        4.67158438007503        5.93956337765178     
   3.40640512785776       0.839123129258011        2.07860654268470     
   3.24503742708549        4.52218517462122        5.92442338015609     
   7.09684102869228       0.797582181111256        6.08907507616595     
   3.13145723216857       0.585744113096061        5.78262326787856     
   1.44498961531441        6.54069096907827        3.91715677408820     
   5.46933998692897        6.60081823886534        3.96401971644586     
   1.40566945983527        2.68940265683815        3.91597208706824     
   5.37131828926417        2.74032058764163        4.07196038271046     
   1.39894510994922        6.68255856493692       0.101636640797104     
   5.28051348421378        6.63214438060299        7.87061702648678     
   1.29876880273184        2.77978156817347       9.125151946429251E-002
   5.20155424986104        2.72472212741917        7.89714628587999     
   1.76414355514085        6.43136447711788        1.98309760172871     
   1.22364486616882        4.63215817657332        4.11544480409876     
   7.28355818966451        6.83618238721597        3.67075225448661     
   4.87483952028611        6.72198795612646        2.12117740297224     
   5.66823404150377        4.66899567598899        3.78070157192003     
   3.46036723743731        6.40790995635753        4.36372278252438     
  0.895678906041185        2.90207416171246        2.06607020313392     
   1.60270571286570       0.717689377613409        3.58753705882025     
   7.37608649882934        2.47808123247784        4.36595556225450     
   5.49236685189409        2.34963915772424        2.14718220260522     
   5.15681206095913       0.747461783604722        4.34012388626464     
   3.38799636402803        2.98717814047056        3.85166026239602     
   1.08483251999089        6.89929456218550        5.81860227207892     
   1.06778181865580        4.71127098882981        7.62202123526338     
   7.14722134702430        7.09255223818776       0.584428987029706     
   5.69232798370108        6.30416450779736        5.93788455025160     
   5.55950963633582        4.64141196223373       0.525691049140819     
   3.28779037650248        6.37819292761425        7.47759862190148     
   1.67557056731796        2.42699753621665        5.80260624902412     
   1.60343592229314       0.882278604323471       0.268242109944712     
   7.20799100396490        2.57711034000238        7.57786935426708     
   5.11855975377679        3.26956375894538        5.99725062592696     
   4.86664282126812       0.824131369955122        7.56670830765626     
   3.29513950997423        3.15564705304759       0.358006990567034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.989693554526     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.780212714106575      -0.140921054201405      -0.423906434492253     
  0.501434564944547       0.462880493175943      -0.449863308900302     
  0.159443691377293      -0.182300252832839       2.471760397597299E-002
  -1.05459578620122      -0.935577325507183       0.565958488414610     
  0.370810111770718       0.235090203483640      -0.881872784451365     
 -0.206298957644403       0.558902275025406       0.187911711993657     
 -0.445864449479598       1.746912415815615E-002 -0.437360036113896     
  0.780438072014275      -0.184133821221720       0.911971669035761     
 -0.151896177010362       0.853440244680473      -0.296468685743060     
  -2.26709608973080      -0.433770775607099        1.64880958183655     
 -0.271203564121775      -0.154220554098620       0.131489919522469     
  2.488662806600657E-002  0.173426156645428       6.081221506210033E-002
  0.369469615987794       3.656780588165381E-002 -0.489154915496605     
 -0.688494942105302      -0.580372562010730       0.196412610776544     
  0.663435580070572      -0.220604392327764      -0.462235026444293     
  0.598485650563991       0.764701738889574       0.111662388320766     
 -0.141192362223552      -0.472511457576813       0.309790833401519     
 -7.465114095476290E-002  0.178137109092012       1.607526332179137E-002
   1.76346189025261      -3.981242281049199E-002  0.155344476348359     
  0.306431271119826       0.598573359939195       -1.14569989666790     
  4.850430566109586E-002 -0.130227911064005      -0.462024017699323     
 -0.692866327001456      -0.290587500064745      -0.466624561159281     
  0.989230935752545       0.290242609637877       -1.30170524034500     
  0.106444317422404       0.408522067265417       0.532010250224017     
 -0.833778293298675       0.150903885161785       0.371198412017721     
 -0.558204131551481       0.228179489659513      -0.183548842612668     
 -9.555118783231674E-002  0.656269210836336      -0.134637161163904     
 -4.095289620056301E-002 -0.476100900048103      -0.574663920441587     
 -7.711887423343480E-002 -0.615721709915497       0.385792606755302     
 -0.249878638265077      -0.136220423713280      -0.308463824160838     
   1.24367664316361      -0.452310391788894      -0.476425822151466     
  0.165690350300851       0.652683285664814       0.790325197040152     
  7.626468291559084E-002  0.658746838187049       0.205575425718124     
  0.171055848856772       0.112529048000623       0.343654705356083     
 -0.372875335910629       0.731053646661577       0.934378758265169     
 -0.259240675555140      -0.405082294190075       0.265682600010824     
  0.231807160055448      -6.611492548928687E-002  0.569798835129062     
  0.673730684653049       -1.37859236887171      -0.446694385471162     
  0.381074781468342       4.963502654049809E-002 -3.513243631590952E-002
 -0.364527427320325      -0.510751714250124       0.255128650260637     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.10824118100934        10.8880544116382       0.498688771444580     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3043887401647       -3.24397200656617       -10.7145154752043     
**************************************************
     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
--------------------------------------------------
  3.636135709180017E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71952673060905      -4.122817481267395E-002  5.727144492337553E-002
  4.990604184494055E-002   7.90003611887568      -1.465342675268236E-002
 -4.025937834448275E-002 -4.384939704574530E-002   7.74910512553180     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20938998501781        4.71910134846611        2.06177684469226     
   3.44242284267153        4.86183990190356        1.91959602846230     
   7.35001066398723       0.771648670691631        1.93817680795007     
   7.19486140355677        4.46608176185775        6.06773270737532     
   3.49058380240097       0.983407849066702        2.08990601333689     
   3.16758667003623        4.68223874915523        5.85943673740512     
   7.24570066826938       0.563155461612875        5.92475376567643     
   3.34091953877468       0.645780775298195        5.94651893732910     
   1.40086092221905        6.56420260841187        3.92711754127704     
   5.32455451292932        6.74128396519014        3.95212182383375     
   1.39054408190355        2.70905924757181        3.92900640771214     
   5.29614676909676        2.78195371326307        3.99808742808289     
   1.53035772942478        6.69924662209139       6.651326850989238E-002
   5.36765766295899        6.67738964906549        7.76566198749669     
   1.51461141850456        2.68734217813971       7.287961290998678E-002
   5.39313359933158        2.74709700076455       8.354141471621314E-002
   1.62362124834218        6.57812204084157        2.03083963818101     
   1.26742961985853        4.63127370740623        4.12072821173569     
   7.26121600425642        6.82580817135835        3.62321359774921     
   5.06733583016036        6.99546078518435        2.03150062927812     
   5.47041215704489        4.73875189540528        3.70828378294878     
   3.35028721654261        6.56552761366000        4.31216294981624     
  0.956199862751738        2.78589449409543        1.91298050399458     
   1.50076792474637       0.841577518929183        3.66223455568320     
   7.16147533315825        2.49750501084731        4.30477451018215     
   5.59005864871328        2.39909688514482        2.03100957560810     
   5.02531390848218       0.724843300662059        4.29757754261837     
   3.42903575651829        2.90604096754120        3.63213520342525     
   1.26417859929710        6.80183143594707        5.92027988006398     
   1.43599902240024        4.67799585044594       1.103236299805905E-002
   7.25900587478934        6.81943939479996       0.221087353420220     
   5.53617904118856        6.60013836496978        5.83545215825040     
   5.77282649313572        4.73162891554889       0.437556737013377     
   3.41113217245112        6.20969650651334        7.57136651813520     
   1.73182978678172        2.67922116284720        5.81417752167322     
   1.88999418060393       0.688446567460836       0.207515633385424     
   7.31438309862188        2.36895436143331        7.50668585299245     
   5.05744517382398        3.14270310070593        5.97580253167393     
   5.10784228029842       0.732975484841559        7.63774157568472     
   3.49967791658806        2.94696632877477       0.541562267178315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.738564572450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.31953460029373       0.328558248321172        1.17905364920918     
  0.275064585695210       8.319893389824756E-002  0.725204052181101     
 -0.296981777505952      -0.654038250202087       0.857133886178999     
 -0.266497719756473       0.176474556068607      -0.576815225906286     
 -5.636624763934258E-002 -0.255163068954373      -4.520398632126326E-002
  0.705131487233357      -0.315089808204421      -0.855242994477548     
 -0.817325137033485       0.150499129183508      -0.942593534634922     
  6.726563290770694E-002 -0.143785046765972      -0.195041376773202     
  0.472102736537569        1.50973651617189      -3.126079752823770E-002
 -0.487183906468224      -0.863385383340924      -2.667991532451068E-002
  0.310772195803525       0.158325284216303      -0.948232184892827     
  2.294295576386401E-002 -0.613231322933179      -0.193255620731449     
 -0.182544378694606       -1.03645529761279       0.250740702151980     
  -1.13851999612077      -0.524433362064663       0.652127757015320     
  0.477663515764448       0.675572778766357       3.064182165847086E-002
 -0.175854799709446      -0.133157869262913       0.618813284310081     
  0.681644687151297      -0.534076464688914      -0.519477359032538     
 -0.289618070116260       0.379634430798396       1.059995649615593E-002
 -0.273599241773789       0.140825139158741       0.319227976541117     
  2.921657383999543E-002 -0.477692192182614      -0.643729673983594     
 -4.515178247727310E-002  4.251770816085631E-002 -0.142047590162689     
  5.665413317689273E-002 -0.223663663721222      -0.389227123278250     
  0.881254642419530       0.288330598024882       0.659612880472881     
  0.284986831708271      -0.759791358387198       0.717169876238556     
  0.210826882559880       0.252894669474094       0.417535825262195     
  0.389733525664805       0.288517388451236       0.109471937201885     
  0.439582080195037        1.10887923170546      -0.419615000600441     
 -0.939233767413441       0.282969322216533       3.323382260836917E-002
 -0.164446206001414      -0.136228261739285      -0.718882781044080     
 -0.724304612466420      -5.631195439191809E-002 -0.406485938532305     
   1.20938507176904       0.913285815117699       0.200497894116417     
  0.692404438267920       -1.02619457861859        1.03883956422707     
  -1.30425686811123      -0.478188504160953       -1.25489287450501     
  0.458613174557304        1.17450336104244       0.616467741354165     
  0.493638191860726      -0.906845668953337        1.32277288344864     
 -0.700746165316070       0.841659524414628      -1.054920097783978E-002
 -0.683524488527518      -3.027751310923536E-002 -0.158367154435348     
 -1.948999621107663E-003 -0.170909038661458      -0.146576593598271     
 -0.105158314017439       0.371242910355095      -0.448849235810969     
 -0.830726651234413       0.170594163826815      -0.691532011324441     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.1083717220800       -12.4448483369215        7.39679508703355     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.13683710871928      -0.796923029184490        6.88676442084778     
**************************************************
     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
--------------------------------------------------
  3.636135709180017E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76124726612365       2.407239382852257E-002  0.170754860273909     
  4.921402198136822E-002   7.94977947798965       0.180278214351480     
 -4.008555702737734E-002 -4.366007569342334E-002   7.71564808483199     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45813890582227        4.85797519393530        2.30747161237271     
   3.65324453169752        4.84339845138657        2.29531927357589     
   7.37929058048755       0.855049721884405        2.23659650110206     
   7.20233858385471        4.65934101011328        6.13127178199521     
   3.43922653960168       0.866074511334703        2.13448676661185     
   3.30518831959777        4.59770699234136        6.02695977147298     
   7.16019374405510       0.756273489095017        5.98264293274208     
   3.40405592718385       0.560753298414265        5.95737461500192     
   1.58232049909011        6.73942524331172        4.14476717695579     
   5.48208256276539        6.65459109744002        4.15214571058447     
   1.55567425014880        2.80225769831024        4.05585537782242     
   5.41072955989985        2.70894055171295        4.08649869933223     
   1.47111024369688        6.78536327028006       0.304992776687094     
   5.37876195358080        6.72426910786439       0.317010787574123     
   1.43460772715656        2.80066513137130       0.177884937139735     
   5.31592998798371        2.83041902209725       0.288440526016635     
   1.74238845452642        6.43825870534631        2.27070635903075     
   1.29233984377236        4.85477847824183        4.52182948294795     
   7.28525059872682        6.95477945117628        3.88743541105614     
   5.04212951288348        6.99751702880367        2.29087433551898     
   5.68934256532910        4.72217657644263        4.03545765273830     
   3.49115466008585        6.44621325389546        4.48377478911167     
   1.00786870785925        3.02314358132189        2.22466762517982     
   1.62399924321482       0.714546272981147        3.67249262780275     
   7.41625059042316        2.50948576387859        4.45415785002690     
   5.64194347473373        2.51958533270647        2.20397679399279     
   5.21548767527922       0.789529065509180        4.43364143415286     
   3.41847725343100        3.02459350905798        3.83883735465361     
   1.32793099892616        7.24353486230786        6.03372624998094     
   1.35690917897028        4.76248799734096        7.58836705893694     
   7.35493976320729        6.89681352370150       0.497182573966502     
   5.52059937772803        6.44439908673936        6.13110825257045     
   5.66083270637570        4.78280374463202       0.720145225677385     
   3.36274180623533        6.36280504786266        7.74915576116313     
   1.76495242373395        2.49658422554015        6.08337613803513     
   1.59457558833983       0.858634567074515       0.512918363296489     
   7.25575170291753        2.66032610915217        7.48349076586508     
   5.03001302644862        2.98038909701683        6.06954573122355     
   4.99044304678083       0.785485672084291        7.78261107772922     
   3.39165840965689        3.04161067208626       0.712336228199656     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.713591018073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.285270721880636       0.740267661233136      -0.217588393533463     
 -0.262157140008024       0.284548048802468      -0.630499687228417     
  0.287297634801027      -8.961470626220908E-002 -0.209160665477976     
  5.117603439570478E-003 -0.412141563018110       0.674570912537441     
  0.144609096075335       0.595939861461007      -0.539358555818082     
 -0.235837567379581       0.468875898980217       0.446659988748314     
  0.131108421675141       1.589923259263977E-002  0.640239861368799     
 -0.459762786438971       0.106762426084507       0.420905511949888     
 -0.958963224821149       0.288112859417464       5.600809175928999E-002
  -1.88370070277157       0.678938768990607        1.36571036539503     
  -1.71317422471762      -0.647461563422278        1.07909898676215     
 -9.921509199089487E-002  0.970250205613479        1.04563490695994     
   1.01477908733230      -0.423171150549141      -0.797749177765712     
 -0.310899328817802       0.259257773292004       0.450808586541838     
  0.459764088769356       0.571924131198437       0.754618678410642     
  0.250021746243832      -0.356267596850296      -3.177668569379522E-002
  0.187775987915350      -0.291632733851324      -0.616292942326418     
  0.224650645095287       -1.19907901980093      -0.754404936025780     
   1.06695259591446      -8.602792074864679E-002  0.314722484905747     
  0.509562032667593      -0.256911994735977      -0.366344069280480     
  9.086178059085580E-004 -0.364606195124788      -0.696120178416901     
  5.522107961968054E-002  0.349095292671623      -0.393201287756779     
  0.943142792597114      -0.363476272753693       -1.43294200947535     
  0.450574378560085        1.01820083085140      -4.023372974336351E-002
  -1.11164914984613       0.295521472282938       4.600193588825417E-002
  0.144626473668475      -0.193305438206747       0.105595133009797     
 -8.225282180920040E-002 -0.446907986963725      -0.897188968818836     
  0.794289918843811      -0.403296189431456      -0.168719358523182     
  2.899184703092950E-003 -0.831982724822535       0.382522879954932     
 -0.823504645350765      -0.378308866151978       0.220741087657273     
 -0.705169509469784       0.702370117173819       0.709898341995006     
  0.593352272008280       0.211395269425900      -0.136892737301297     
 -0.303481954374746      -0.211976562454609      -0.375731485145067     
  0.645891167460860        1.02592089548771       0.533537580382143     
   1.07009568436812      -0.147575542451844       -1.44721853977413     
  3.070951235210021E-002 -0.499523913589145       0.309005058001826     
 -0.490466019540592      -0.547935345362065        1.09599104011353     
  0.288470330109548      -0.128290300991211      -0.150445597631160     
  0.312072939464064      -0.233429699128793      -0.364421916712410     
  0.115209492894731      -6.981892343989969E-002 -0.395323646638195     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0749401316610       -25.3979203832059        2.89150237026748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.78021097956291       -29.3058593028737       -9.70948063455816     
**************************************************
     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
--------------------------------------------------
  3.671213461260857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78801158473412       1.873480642314605E-002  0.183593419091181     
  4.904217294124711E-002   7.94019286142430       0.201864940724210     
 -4.006273867371404E-002 -4.363522257619933E-002   7.71125601946512     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52044983421339        4.87572978209986        2.35969548313886     
   3.68752055802804        4.83544335304970        2.32461499560284     
   7.41322122152618       0.861409728062328        2.29747141310203     
   7.21393992436245        4.64831443710473        6.11358366129410     
   3.46514842084534       0.869538121194678        2.12807496450129     
   3.34302275585229        4.58526316338604        6.07650393719813     
   7.15703952272612       0.784605365443164        6.00453469578255     
   3.38552304043000       0.539864847376451        5.96908079205034     
   1.58011852083439        6.73226745026493        4.22426275922987     
   5.44714743398656        6.63720935218121        4.21300280143146     
   1.56355216158625        2.71472515833417        4.05165355980220     
   5.41761032056487        2.70452959787159        4.19203381282998     
   1.48596827344197        6.75900866444953       0.238771826776201     
   5.39080640493149        6.71041023101102       0.320979885813934     
   1.42663449158746        2.84905043994377       0.225891385020019     
   5.37890592687949        2.79380530280380       0.320581173120899     
   1.81174833870143        6.33942401774186        2.23479924055890     
   1.40059808966390        4.80420609887275        4.40586984443330     
   7.35821096129076        6.90858913436700        3.94186537821358     
   5.08356359728998        6.89696922691525        2.30271794922147     
   5.79911877916234        4.61457404101596        4.02468324722603     
   3.55754015087468        6.40607430077741        4.46351407272879     
   1.05160869186629        2.97670997581221        2.12909704356494     
   1.61695789860726       0.711102612552275        3.60874272343609     
   7.45671681273201        2.48453068906874        4.37435555308566     
   5.64139986842716        2.40541135746843        2.25544259181757     
   5.18226390057778       0.787179559878995        4.27915023019225     
   3.50854707409679        3.01305067529031        3.92760009776232     
   1.37749118084522        7.15552141078195        6.12630544893420     
   1.24032326796175        4.71698898962191        7.49398637894135     
   7.26671634867295        6.88635422280701       0.617697878369565     
   5.72354378412932        6.51951550206573        6.15171646656981     
   5.62323578242083        4.68959691002663       0.690935773885241     
   3.41515749377232        6.50276896890970        7.87927604333939     
   1.79747260036766        2.37768415070813        5.96484301041262     
   1.55562272571337       0.877061613996261       0.464724735805520     
   7.24877163750233        2.59057655590625        7.61552790963323     
   5.12839724790491        3.02447235915908        6.10996464014690     
   5.06657186190673       0.661831990006698        7.70348439114139     
   3.46683648764175        2.99980602886648       0.886838221465894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.905763865463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.382849238845548       0.602914372790078      -0.381253451218435     
 -0.113059914860656       0.256222810139061      -0.108013581322960     
  5.154375260366176E-002 -0.317150831205635      -0.770514804029691     
  0.342072134037991      -0.485468710674035       0.439244626410220     
  0.508655782844122       0.103923408723282      -0.518985547348565     
 -0.612423387917785       0.192857446212738      -0.191356234149941     
  0.220572524358954      -0.377363552175381       0.713853281473804     
  0.113514214767017       0.412483688933352       0.176348649392982     
 -0.533204698835768      -0.466541884475310       -1.15854210666948     
  0.332679448666002       0.848237609100430      -3.641256042461016E-002
 -3.314024132110208E-002  0.188822677912894       7.888147066497771E-002
  0.365101370122769       0.291524217704848      -0.788060451823030     
  0.155644936979066      -1.582036549818311E-002   1.45237474499188     
  0.226693885628851      -0.214927067758384        1.34921603762789     
  0.478955696419051       -1.01354596514323      -0.150027800931269     
  0.103861856129652      -0.313138858165862       0.808680070885400     
 -0.605971269287398       0.362530037411342      -4.717904622267575E-002
 -0.432982326601389      -0.771321798825305       0.391289785262210     
  0.217172214602130      -0.278448671488732       0.612580885582261     
  0.327646956055202       2.234525759756122E-002  8.409793451790736E-002
 -0.468714829542193       0.965754632259159      -0.155264709644321     
 -0.482982388492566       0.175712435903178       0.570850020622142     
  0.706067005190334       9.178016641141687E-002 -0.302201769328349     
  0.574866132946878       0.312304737059413       0.555996104023415     
 -0.899543758970745       9.828145340008104E-002  0.743062414877725     
  6.470615710703778E-002  0.289343640606709       5.351945079548561E-002
 -0.242599482110154      -0.891134131988366       0.536910009587427     
 -0.821974883455322      -0.306282451052572      -6.831204702710052E-002
 -0.480832578648028      -0.337861404033318       -1.15934810949774     
  0.414576507618348      -1.259314280800163E-002  0.429115655644781     
   1.45502812987382       0.353925079002406       0.278587482500779     
 -0.439459871842609      -0.168752095378201      -0.415002800424151     
 -5.135134758319713E-002  0.320012022302859      -0.375587791978457     
 -0.287030245452655      -0.285998371579358      -0.883917492880592     
  0.228463832873016       0.541952582349465       0.268465215159114     
  0.382685034771704      -0.529410840364962       0.253842238844106     
  0.139353494301097      -0.318524074317344       9.461571277250638E-002
 -3.578834294616365E-002 -0.254049126437382      -0.273747078650649     
  5.740667164253248E-002   1.23609378900676      -0.409193662755550     
 -0.539789280533518      -0.305335479540143       -1.69596973803648     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.68177809495327       -21.6361028808315       -2.10968780239247     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.69128178150304       -27.9380792877908       -9.27626717869153     
**************************************************
     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
--------------------------------------------------
  3.671213461260857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93909313052138      -9.500728706802871E-003  2.531129337785772E-002
  4.863594174752613E-002   7.82684030822712       0.142025063427978     
 -3.981882160361638E-002 -4.336955487596401E-002   7.66430698308793     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67224720316863        4.92618529523967        2.11570894363764     
   3.78416524310802        4.67232735079297        2.12619378666362     
   7.72925001066919       0.869544949197334        2.13590139807749     
   7.42176997625733        4.48770812595489        5.91398606713693     
   3.66504434054514       0.896912221065193        1.96836833942998     
   3.32190338102209        4.44467575646820        6.05488655281083     
   7.23936789428626       0.635595544771382        6.09044350198944     
   3.29570275814383       0.499950391640814        5.83768224725185     
   1.55396705530328        6.67067597809905        4.15856317532220     
   5.45721797529114        6.59138170878308        4.10259580771110     
   1.49564106626700        2.66219109845180        3.92739833329082     
   5.55560402881624        2.65384609780203        4.01139173479554     
   1.63683463671567        6.53808016408584       0.287895943814941     
   5.56008550810352        6.61671517160683       0.313783478050693     
   1.58887521330379        2.67252472559615       0.179317844603086     
   5.61703044349446        2.73910885650335       0.180079664819885     
   1.93356086517424        6.33644409815512        2.19175870603771     
   1.32713949600888        4.50800181297614        4.25916598989774     
   7.58725116728701        6.75495734242358        3.82088353477312     
   5.17638679668619        6.71356784165503        2.24259187235525     
   5.83458890387527        4.68950767971269        3.70466091301965     
   3.44823356289090        6.33022562148553        4.60988911261586     
   1.42046873894833        2.78932093741997        2.16081842868617     
   1.76811912621384       0.752325055955567        3.69787348840978     
   7.41542153841115        2.42301562265689        4.08887892794262     
   5.65134710856868        2.32221061374525        2.08598781617146     
   5.27215212317378       0.638625342022280        4.33925927224560     
   3.62805890068970        2.92253101088622        3.95974447637283     
   1.28951227871665        6.77431366264770        5.99611684318222     
   1.23784043670340        4.56825479179551        7.56038734670279     
   7.58290784442232        6.88976144125889       0.550891347802316     
   5.99185313768936        6.29009309546918        6.14917567110400     
   5.94906929106136        4.74138949732931       0.584028194817553     
   3.64784316171010        6.21200873026946        7.64811868333174     
   1.77899781324284        2.39832747106884        6.02110444665977     
   1.89019336710051       0.654027642023938       0.245852219987277     
   7.51029724042372        2.29348329943890        7.62665016090100     
   5.38816006640171        3.01841344448098        5.95099291859703     
   5.11219589182086       0.755288226867423        7.49082685138580     
   3.58123799671545        3.03313948262129       0.460985912738571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.799863245884     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.308880733498859      -0.404698134295727       0.521463045697319     
 -4.236195476417828E-002  0.251659819004762       0.911678131482456     
 -0.499866777503696      -0.490882633001447       0.194721046152704     
  9.887169654305415E-002 -1.101044843677059E-002 -7.484261995093171E-002
 -0.162316929077010      -0.210968233591341       3.619919286441151E-002
  0.234135688567806       1.753208227406274E-002 -0.992297529825252     
  0.222169314672972      -0.904052343611855       -1.37732795868979     
  0.630847708596593       0.167101556872864       0.373982554700688     
  0.441794464449872       -1.63840741886396       -1.18077681270792     
  0.908534704887808      -0.320493871378382        1.11356435013376     
  0.694607514416773       2.450787342536929E-003   2.44637010399859     
 -0.798036541958189       0.330260969774456       0.304664925188497     
  0.274798456629203       0.595587399480516      -0.781749617429764     
  0.536232387893546      -0.194126907744709      -0.263020936853349     
 -4.745487600111201E-002 -0.393229946185488       0.601716522267793     
 -0.870962192917286      -0.145957138067192       0.213051558568635     
 -0.211420208285168       6.579340960766604E-002 -0.103758143920651     
 -0.209112089711689        1.06958982409341       0.218637005293705     
 -0.646788976645970       0.440942668159822      -0.385730932065863     
 -0.230722607208401        1.32168050420809      -0.675220477377271     
 -0.403624063923586      -0.553122615562503       0.571968608602305     
   1.07974889527366       9.520230749824880E-002 -0.785276806145080     
 -0.271995119782261       0.745705815607899       -2.66112207418455     
  0.264926243574441      -0.409988290935012       0.296259675939770     
   1.27713216906454      -0.348489313938679       0.639162726609622     
  0.195223556799996      -8.380360078689462E-002 -0.215966488422668     
 -0.117994714173917       0.198427099703669      -0.263053780179182     
 -0.650312547487870      -9.494786045715538E-002 -0.750428152280118     
 -0.515762944585667       0.340534317137592       0.869861784741652     
  7.060019296493625E-002  0.233865869907829       0.628556313746922     
 -3.726211589150248E-002  0.481400800931851       0.709237001468317     
 -0.742704534242061       0.744704582640427       -1.12856422762046     
 -0.335310713180662       -1.50785141815300      -0.139263189457252     
  -1.05533930199847       3.774465315195551E-002  0.307137579976863     
 -0.333089530621450       0.230220930726881       -1.33264276617884     
  0.132878975190450       0.294259978122493        1.01630797779429     
  0.115256606999520       0.551228484516493       0.830478640776909     
  0.415323502338852       5.313936434480972E-002  0.285453609948356     
  0.236656712116203      -0.230953247708683       0.288948283227694     
  4.640745408837725E-002 -0.321915738484314      -0.268566874643566     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9571247676898        7.07884586254429        20.0526769950144     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.35187629336749       -9.96049093351520        9.99582184097118     
**************************************************
     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
--------------------------------------------------
  3.671213461260857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94681435684966       3.655907917941491E-002 -4.606789504717671E-002
  4.921886022758161E-002   7.80627755377857       3.911362220505629E-003
 -3.986637740405942E-002 -4.342135133336021E-002   7.67346049991101     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66807661265086        4.88789685195763        2.00286491903344     
   3.72208458464203        4.70022491636081        2.04039408416141     
   7.79313214371165       0.961914865893047        2.02219765793988     
   7.45894319420406        4.49611678598416        5.85421506289944     
   3.69759438953994       0.940304037182235        2.00027633703822     
   3.30368912368445        4.44030257885157        5.83129409284840     
   7.28406287195976       0.515080724569762        5.98904257262063     
   3.34285299014755       0.519583542242628        5.81164559698899     
   1.62148542726187        6.54578425427363        3.93643483953955     
   5.63443961039926        6.58126833340852        3.94578749208500     
   1.62895145131711        2.68722200328958        4.00988390714203     
   5.61714043044786        2.62698137790122        4.02196537232150     
   1.61368335668543        6.71075145695187       0.206779923362669     
   5.53470956676920        6.58582375417529       9.901179032569998E-002
   1.54152944064417        2.79079795392253       0.118743362703049     
   5.52840905758287        2.66920129156815       0.127924104576125     
   1.74943205765018        6.35211888694752        2.00532517739144     
   1.31444146338093        4.71578957528720        4.29324877275859     
   7.53524105714104        6.97520333402507        3.71336879716652     
   5.33194674020134        6.87736010175682        2.02321523850707     
   5.88427079666505        4.51366393949820        3.65734366400308     
   3.64098764776104        6.20353328779000        4.08780353670540     
   1.29390639466083        3.11371517352139        2.24370925933210     
   1.95555113123273       0.677065405199872        3.70891294329591     
   7.59523846500624        2.33934560691840        4.41736080522276     
   5.78386417257611        2.34238867273935        2.09092719689965     
   5.14333593622375       0.790852184137231        4.29652145883656     
   3.43674970383129        2.98081963121236        3.61858589636225     
   1.33147555332602        6.94539621001985        5.86706044809354     
   1.18873784886425        4.64811482480643        7.61515746307780     
   7.52819972016794        6.95368212068708       0.361105759081910     
   5.74522951015928        6.32367834051726        5.89363298920381     
   5.84805594858960        4.76709239139584       0.525812284922260     
   3.50057520232277        6.19887777706527        7.58010096125595     
   1.76478801165273        2.46359017920850        5.98002284303896     
   1.80042360103568       0.851348841260120       0.411124135193341     
   7.42704988338065        2.45827630115844        7.58672568927237     
   5.36881905861394        3.04518542711907        5.88143418580232     
   5.18787635117267       0.693138656290152        7.51678815694343     
   3.50851635927271        2.89274250112749       0.268392017643783     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.022788442853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.590282490600005       0.285449441570980       0.146511903205034     
  0.468423704230822       0.782682904529924      -0.128843605950922     
 -0.366428433196101      -0.294096007033536       0.674548185143020     
 -0.534495285226926      -0.473880674339061       0.125868087941744     
  0.232392041488985      -0.583080899617349       0.103169249112512     
  0.700582089440472       0.647711366435281       0.252683059169286     
 -0.292527374260336        1.07694768919219      -0.851539487796640     
  0.339840078897855      -0.140468961666751       0.656720116218587     
 -0.135376363337960        1.21845911377882       3.745615531861676E-002
  -1.09358732123994      -3.248718017971078E-002 -0.139467430832909     
  -1.48684816434438      -0.236557522436382       0.819667857117477     
 -0.414963157373442       0.695226708323725      -0.355014210152074     
 -0.310448050884984       -1.23257416571408       -1.37041847101543     
 -0.318884592871454       0.506562908446778       0.636085812008120     
 -0.308538536695366      -0.611372633898791        1.12037322456289     
  0.289596100091724       0.738380865219456       5.311408990306129E-003
  0.506687379274624      -8.979863001853614E-002   1.21478768251963     
 -0.205028006539676      -0.849691911587917       0.124760985341544     
  0.220911901707847      -0.229656075267357       4.810094406300166E-003
 -0.247395171524507      -3.112454717949346E-004  0.334070399768993     
  0.342686094310825        1.03094763901066       0.137124442936046     
 -0.317242108804515      -3.578930513974272E-002  0.490042479382491     
 -0.257499525788423      -0.913983670337267       -2.03227712931267     
 -0.189077391043507       0.619443840304390      -0.218617743704512     
 -0.175171862516012       0.159712359219205      -0.639692772451662     
 -0.258921610950880      -0.118573694135823      -0.304189264234262     
  0.376147219415740      -0.844975392795835      -0.305992685147889     
   1.54534312400134      -0.199193413080870       0.752493368185651     
  0.688278556867709      -0.580181550316981       0.468434729036447     
  0.237233641588097       0.317976827557288      -0.348436021693363     
  0.696028253120045       0.169305393094018       5.468429860049730E-002
  0.360133486379109      -0.147694397277189      -0.452848646557564     
 -0.321863282137991       -1.59385282381328      -0.487066831521919     
  9.081805970017514E-003  0.441446976654950      -0.167202762389651     
  0.489489882420356       3.390545992622434E-002  -1.38806078266068     
 -1.015014905275676E-002 -0.305391345469048       0.361367296675136     
  0.431674901434213      -3.620174225576041E-005  0.168214003893798     
 -0.483855000069871      -0.137608580255987       0.228323978185836     
 -0.298458220523608       0.278163393630528      -0.316181435943004     
  0.673173870699829       0.651445226225524       0.583629327507451     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2688884873684        3.00605158246956       3.498345950472191E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.25443073602947       -7.36233527012762        17.3614864570293     
**************************************************
     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
--------------------------------------------------
  3.671213461260857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92838860845129       9.080670560822594E-002 -6.644503218326783E-002
  4.973794768113780E-002   7.81076818785297      -9.120375779073674E-002
 -4.004516947532318E-002 -4.361608669302317E-002   7.70787430888713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59490477291115        4.92259066884830        2.00426281693361     
   3.71280940404087        4.81800637607455        1.99287112882047     
   7.76515230560701        1.02291528639663        2.05433261511560     
   7.40992000583678        4.49648207034295        5.87024734089408     
   3.74262996659566       0.966071829428085        2.07019923240137     
   3.36390025398894        4.54042015253526        5.74496032266753     
   7.27901203267081       0.549647586589091        5.88327201429142     
   3.42672439869938       0.547138062565682        5.88549031787375     
   1.64187709602492        6.62402735014111        3.90641646643367     
   5.55681742289222        6.59755722278852        3.88026023386313     
   1.50744425915394        2.65563202626990        4.04829661229374     
   5.54583191776902        2.74662723554533        3.98147806868271     
   1.56627207350350        6.65405319337793       3.389526097273435E-002
   5.52812889191173        6.65838979148944       9.031368449754233E-002
   1.57234866761625        2.74101917862465       0.187015137224014     
   5.49987830591528        2.75093946833515       5.455322144319966E-002
   1.78535203623343        6.25710888394470        1.97998263475602     
   1.21052195776658        4.59610899091248        4.27666052975461     
   7.64458391399858        6.99231287178172        3.61797495577321     
   5.34850977623583        6.93037829299322        1.94786378919311     
   5.97690555474211        4.73462296992682        3.69928889862909     
   3.56237308032614        6.20597738737579        4.07719414658009     
   1.19317465001988        2.85503184031721        1.99688584690477     
   1.95374776815724       0.782940738820891        3.63568433116355     
   7.47661363539434        2.45041943426953        4.27392095601788     
   5.82740444056296        2.47270298452866        2.04766176969458     
   5.37343860116804       0.632779455642774        4.31317048810228     
   3.71551656922918        2.94308427265352        3.66268404622290     
   1.51228577612740        6.92678034563627        5.79436562692297     
   1.39271396313813        4.67872327385310        7.49258358526661     
   7.46329757096284        6.88789324230456       0.234421130789243     
   5.77037464264123        6.30094264128501        5.78741923431761     
   5.68587168595546        4.63670961625891       0.367373829685955     
   3.55034529486963        6.49394037332856        7.44707654956210     
   1.95980930782058        2.42412816458311        5.83310930789217     
   1.69686722989556       0.741278063366700       0.510276235591100     
   7.45628396057420        2.50032523758999        7.52458887764682     
   5.11924837411059        2.84756692367701        5.81930870813155     
   5.17692534780521       0.701863107796437        7.58372108169872     
   3.52485359978480        3.01458402021164       0.486102654795197     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.244385844046     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.188601971464031       0.168248073130875      -0.471316821193195     
  0.120145532964566      -0.147705068893389      -0.317568627657410     
 -0.924479640552098       -1.14454848847455      -0.150577165808723     
 -0.334907301776405      -0.188561371549297       0.261421647149451     
 -5.550129558113299E-002  0.292575638133959      -0.673172681757814     
  0.145862009930499       0.115340770095238       0.950043874944869     
 -0.125716975629940       0.486459429731557       0.197688138198355     
  0.773018318757852       0.267756262953647       0.260990751147656     
 -0.492932438328918      -0.523520449132050      -0.623996489149931     
  0.646376658413016      -0.139658729753292      -0.288811891302857     
  0.819816562350583       0.303056628417049       -1.36744023887569     
   1.12123383058641      -0.645094805156504      -0.355781403290253     
  0.640963466097005      -0.237096155466467       0.590328254015517     
  8.964711254296341E-002 -0.246466824542158      -0.972031965649894     
  0.236305897506243      -0.280471514764847       -1.24137720788422     
 -3.225909911005419E-002 -0.508079999234750       0.643248830587018     
 -0.161904442158881      -5.009122034803238E-002  0.323466261398859     
  0.330105247192353      -0.114543996904119      -0.248188273006694     
 -0.384469697172999       4.441483443180820E-002  2.804207252042686E-002
 -0.258640486192509      -0.575935950505275       0.751045323101646     
 -0.666785659031520      -0.679129101195347      -4.000225892986668E-002
  0.310400278546193       0.370035810210556       4.006556090434625E-002
  0.251776255942849        1.15304564768989        1.37504114093777     
 -0.427957941529118      -0.304412237996558       0.661716029504765     
  0.496690024370996      -0.108844325703578       0.281037868236238     
 -0.104720370783403      -8.450560887498602E-002 -0.186204355480685     
 -0.929183559422027        1.04495214568850      -0.255574173346585     
  -2.00511979418864       0.667332063690465      -0.561843804638804     
 -0.798306775753388       0.118208027302712       0.103475250126210     
 -0.137364185800318      -0.488253485531134      -0.266462390348328     
  0.868325081450060      -9.282323586648399E-002 -4.797092975432735E-002
  0.125696367626346       0.104481476039772       0.715087077685333     
  0.337024918937206       0.596249105005301      -2.287625336338504E-002
 -0.354590275412761      -0.708786447272575       0.321373795632320     
 -0.478852891498379       0.283273354175234        1.30993885343431     
  0.341306460690751       0.195068612883747      -0.400374052104378     
  0.129071546523618      -1.128982042534661E-002 -0.624494741414988     
  0.549743070613714       0.637107650306028        1.03258849817925     
  0.248327859798343        1.02466046771906      -0.294893792448246     
 -9.114753461788531E-002 -0.595692425776459      -0.439936346854465     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0965544124739       -3.18738282566993      -0.680779249687649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.77856548700865        4.93162217516970        12.1976734950774     
**************************************************
     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
--------------------------------------------------
  3.671213461260857E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87540929688437       0.141299852650446       2.350939811683650E-002
  5.018074179814195E-002   7.82294317416566      -0.162138373981480     
 -4.025966135563870E-002 -4.384970529348827E-002   7.74915959936193     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53894210271203        5.00425538224621        2.09641196471870     
   3.70729812018573        4.90176017379503        1.96075347812452     
   7.63884199426363       0.895479693458174        2.17997573752042     
   7.29662663547831        4.42755728398465        6.01397925496221     
   3.68566061773950        1.03993828359580        2.15975044892901     
   3.43117923295786        4.67470699342940        5.82529517775105     
   7.26175435567715       0.707182460256879        5.93222104989646     
   3.55480426437797       0.620925928733230        6.07491966773240     
   1.55344986875102        6.57190862685088        3.96152104653202     
   5.46083705233062        6.67932054604385        3.97497311320967     
   1.57803709918462        2.78001819835060        4.01601964004229     
   5.46098533617244        2.77418971957828        3.98607066166562     
   1.64214075188139        6.56933435173486       7.179227071630204E-002
   5.60611958768526        6.72879079635168       2.833750209284138E-002
   1.58976026694085        2.64158824810447       7.325778151464035E-002
   5.55057734487271        2.84196885578296       0.143296945632839     
   1.78349156460782        6.29071752013480        2.03184825331048     
   1.35300835678997        4.67543157157174        4.34278115982864     
   7.41878052474832        6.91604014817839        3.62880610108305     
   5.21403301845199        6.79162975908832        1.98346279573920     
   5.52147816276951        4.72480800429600        3.81475534989695     
   3.50467486867678        6.52166596372389        4.32989137136218     
   1.07632160947153        2.83748669959602        1.87306842414514     
   1.65213977244066       0.744095662571646        3.77427706990089     
   7.40806152901853        2.51379127334153        4.36257132323563     
   5.83111667691627        2.58990803204945        2.10356893523444     
   5.11960503829658       0.848187334730642        4.27065529106017     
   3.50364986061782        3.05475614807176        3.61301122371878     
   1.31771336834694        6.90407272768557        5.89190115142380     
   1.38770077460197        4.57748523957787        7.46210519723887     
   7.58893959505514        6.92439738010738       0.399570042293945     
   5.81591175048013        6.55354261566222        5.86007539240929     
   5.84965618452578        4.77935365675650       0.364734243954736     
   3.61671469088803        6.26447835715779        7.54280268171976     
   2.04644833376202        2.37160239275857        5.81793276062762     
   1.91934741180812       0.719528672717081       0.470619841351069     
   7.43489111330789        2.50534225780038        7.55751055995276     
   5.21420416582807        3.12862777053204        5.91411706184366     
   5.36325444502886       0.724111078343103       7.141804970025981E-002
   3.66021041343042        2.87841185605984       0.441258984248165     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.144510076410     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.331005921317263      -0.614977430177643      -0.345179621446578     
  0.388225742957744      -0.810109470495715       0.164154842477873     
  0.199100633320992       0.623372106587946      -0.430714508598243     
  0.563042394226425        1.02535585111983      -0.319067583362657     
 -0.560238191113778      -0.228371781749215      -0.301229930596774     
 -0.442155539022632      -0.620222860616257      -2.888817240125021E-002
  0.788526673906355      -0.289589561311774       0.235124086116918     
  -1.10462456201705      -0.164238763060917       0.351005385120117     
 -4.768692788320136E-002   1.03828926075166       0.501914208356994     
 -2.275234555097585E-002 -5.500252761207941E-002 -0.455225287101476     
 -0.270812119609606       -1.42947199932389      -0.591964551797218     
 -0.166051470434711       0.567899082359180      -8.342209419404781E-002
 -0.182787756797615       0.475356053295224      -0.877733700606825     
  5.870744030156144E-002  -1.48249553114950       0.816101380606230     
  0.311877330793955       0.251237778317341      -0.290042534791397     
  3.308769115280537E-002 -0.753073644168655       0.311852642370339     
  7.956179557193682E-002 -0.218098760540860       0.102467897297931     
 -0.427125053332078      -0.649048725771563      -0.646720554159222     
  0.114753715292853       5.538515467010214E-002  0.133262520313044     
 -4.911325781893346E-002  0.476290032010520       0.451474031367233     
  0.972464105648524       0.360017441658272      -0.295359965858004     
  0.223896008171541      -3.184958967061497E-002 -0.381548575789632     
  0.653316672140351       0.730128754916232        1.52268454606192     
  0.443079753277462       0.258631003332584      -0.458836807878565     
  0.422582236643939       0.405010137157017       0.215117728261334     
 -8.068600866553648E-002 -0.234565371427234      -5.277153193024958E-002
  0.647989856211584      -0.156212208322232      -8.609756815549412E-002
 -0.332484960500417      -0.154343654395846      -0.302574373085260     
  0.169470462498739       8.908900479480698E-002 -0.256599663908500     
 -4.892370342611971E-002 -0.158023039872916       0.311467085408353     
 -0.329557508871932      -2.773902451182938E-002 -0.178767858205647     
  0.119251888726430      -0.460263906668898       0.238496784281360     
  9.563723697792066E-002 -0.485839453334012      -0.232933195145656     
 -0.559564709144191       0.614883999118101       8.815467757440953E-002
 -0.611075812963651       0.755515448177491        1.38274700625912     
 -0.116549438744758      -0.174048080362915       2.334549462884118E-002
  9.771507489182434E-002 -7.565492345290592E-002 -0.549591282433137     
  0.237467033380702      -0.934861924926443       0.598573354985304     
 -0.316782334724245        1.95553331328598      -0.410672729437451     
 -0.612448740374277       0.527493273030273       0.117133099525300     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9233260145045       -1.45464913231686       -5.53339488738453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.13687724240604        12.3148046236967        12.9513224825467     
**************************************************
     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
--------------------------------------------------
  3.696474473786612E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89788476778422       7.586137191750611E-002  0.215300321864929     
  4.775057179722653E-002   7.74565754882147       0.214374682660035     
 -4.079603437784853E-002 -4.443390789598164E-002   7.85240041195103     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62522415815186        4.92261924653767        2.56755305916186     
   3.78391717432677        4.98522035082954        2.46111396563985     
   7.54644717224307       0.935164921438500        2.42027862409565     
   7.24121487138341        4.67127936377600        6.38339041029881     
   3.52962155902475        1.15602363229651        2.27650858210944     
   3.31988449594603        4.62673669302849        6.30238068895137     
   7.23723342652775       0.864261501901115        6.30035658622870     
   3.33330213888555       0.804132090686847        6.15006247726578     
   1.49857137191291        6.64889339183326        4.45201145787197     
   5.43628121722842        6.71807340538245        4.46704389042235     
   1.42821156400043        2.75153107145795        4.21845465525631     
   5.39333156015054        2.85941010703356        4.36118420406812     
   1.53163177368012        6.57487781438171       0.503263105773897     
   5.57094681475679        6.70859737699656       0.546485188623442     
   1.50891936172049        2.83371424524491       0.322365865349103     
   5.58776090059619        2.81439381074701       0.484267412888443     
   1.80867876310462        6.23447189434932        2.41954900263250     
   1.33041885981430        4.61149858159318        4.53520109930444     
   7.47266531011641        7.01061243646509        4.19993746738901     
   5.13839043338103        7.08900719452597        2.44923805415136     
   5.63022315611367        4.82426388006695        4.13911937924079     
   3.43136622470950        6.57459975153918        4.79482965142937     
   1.41276364618731        3.08671920770224        2.31212260428611     
   1.64228898005698       0.822429112042058        3.92068125385895     
   7.35990975145571        2.67591527574308        4.36570547721698     
   5.58170436907584        2.45419936784485        2.46439220298477     
   5.22064670706945       0.893065933406738        4.78490157934083     
   3.51550816141023        3.02141364938667        4.12294078513578     
   1.25317263751916        6.95188860803970        6.36825829870198     
   1.02621008288888        4.73330097889798        7.82179869433864     
   7.55689189598995        6.94547771850533       0.999593272485324     
   5.83268615686535        6.49223853370559        6.44803845768989     
   5.72157500891997        4.69280024688029       0.976159648431690     
   3.56089543961954        6.35299878576826       0.285946308544659     
   1.67114359953388        2.50533869611556        6.19303336208097     
   1.87287172394706       0.832395826389643       0.535912569681811     
   7.46451904323174        2.47675125493595        8.06672290957430     
   5.40751650615538        3.27175273955608        6.42651547124130     
   5.14573545065750       0.820414519762137        7.78598199602835     
   3.59731859984173        3.00108743104771       0.519023727716487     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.800350140467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.141458065530361E-002 -0.296268797362724      -0.164947820308772     
 -0.494226373673528      -0.985180277393099      -0.472007058477692     
  0.218991156848037       0.785256147604309      -0.110602851696425     
   1.04801773018050      -0.144526856719575       0.103521237951814     
 -0.344105670624711      -2.743369815920181E-002 -0.584094783229951     
 -0.179955709479224       2.077913513478130E-002  0.403455084794551     
  3.349264037185241E-002 -0.164722485130634      -0.195162333647353     
 -0.354417712228399      -0.719295304073224        1.31352328876146     
  0.245122557109178      -0.176821848600810      -0.570555291761756     
  0.140743726543874       0.863725181856153       0.521746329468822     
  0.690478850707484       0.220889167709976       0.118042492152627     
   1.06270138100392      -0.427684437043833       0.361924149447295     
   1.26747435216529        1.33027045515846      -0.824357068064536     
 -0.781915740795327      -9.226173629493847E-003  0.175866021974577     
  0.495785871205395      -0.851521442090031      -2.654538279857613E-003
  -1.09374848763533      -4.799222991322615E-002 -0.376099690873269     
 -0.488772124727767       0.570857067004690       0.221275538268519     
 -0.425200529030303        1.24978213481009       0.634817268200197     
 -0.721763692756729      -0.923394929202199       0.382618334175030     
  0.510025453957225      -0.518702896622599       0.690916499964734     
  0.192624504369515       0.392994583958303      -9.300963206160495E-002
  0.909945403883014      -0.516152959522590      -0.180502694726264     
 -0.402936816173486      -0.306351040532464       -1.16150971277761     
  0.238639969884092       0.330392035042041       2.665578163655379E-002
  0.217304007185178      -0.118773746815372       0.849130917214781     
  0.129807888161053      -0.299545151257035      -0.693411706955666     
  0.400801356591995       0.184078605963382       -1.05754753459373     
 -0.565196298093420      -9.549699880800182E-002  0.485508495431489     
 -0.196768905988402      -0.129406690044435      -0.377257428540788     
  0.661216140416645      -0.873189876234150       0.522098722178772     
  -1.15508707081249       0.130799060937848      -0.347622262613933     
 -4.776328243438134E-002 -0.392233390092740      -3.033540047883086E-002
  0.694690611154526        1.04936539099606      -0.158293118916910     
 -0.277356325807435      -0.364332637842899      -0.530355993928598     
 -0.115459722017399       0.277090330471689       0.303768607035378     
 -0.363459732440522       0.160503231041599       0.496299651626908     
 -0.513134361104737       0.256811233266495       0.782476070202392     
 -0.656666126999676      -0.420951498097846       -1.07818491347281     
  0.651219807455630       0.339466022102969       0.381832442932378     
 -0.622174132373085       0.635506589773585       0.242174986120430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.7571015905810       -1.49718167128568       -37.0760465795795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.69603127183971       -21.1510879664973       -7.56281447883949     
**************************************************
     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
--------------------------------------------------
  3.696474473786612E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82805961210770      -1.238403833670057E-002  2.691507503514339E-002
  4.851520645494694E-002   7.78106096257185       0.109460265122017     
 -4.043300413995495E-002 -4.403850544078538E-002   7.78252453226885     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48324034266858        4.98704648456331        2.18871653876091     
   3.63773878588549        4.74523586870224        2.31965932484983     
   7.48800563442594        1.09482441866114        2.09580936342128     
   7.32518086520389        4.64658831117295        6.13764406289354     
   3.48631867796960       0.946838762218545        2.10954805605184     
   3.25260232943075        4.50201572089496        6.24899504446580     
   7.11144188198701       0.803762990511430        6.16378395017795     
   3.24596931200551       0.534099417932333        6.00054232430100     
   1.50137198767361        6.70813751699310        4.17947988935079     
   5.47362728958644        6.60056410868202        4.15431537914833     
   1.53310081554051        2.84440104851240        4.19134050278419     
   5.44080991284440        2.71066260289436        4.18951780979674     
   1.57430200974886        6.75059069548708       0.290242803568226     
   5.42215275266482        6.79657276167078       0.313891816327957     
   1.42273444783810        2.91677337491600       0.309228637246741     
   5.33222192026058        2.91172321318898       0.277606565838450     
   1.98804465479486        6.53866279368045        2.30972692550105     
   1.37916768413520        4.80317137123784        4.41126728782182     
   7.43585321307479        7.11292022683950        3.88984633621476     
   5.22140070043347        6.89837534870598        2.25023219765575     
   5.86686191559308        4.77411304303257        3.98781859520087     
   3.52859102653737        6.43238276912777        4.53278564795036     
   1.17532440967566        3.24584475332627        2.19565015728479     
   1.78983773580805       0.915898014267905        3.85711190916806     
   7.35248398125638        2.60771878899593        4.58766905183073     
   5.74963141556742        2.71479992591858        2.16115472310671     
   5.13179943643763       0.799970783469931        4.40535972101632     
   3.51760781630492        3.07761772977347        3.88947665706933     
   1.10883680530030        6.82169028825404        6.14738677723514     
   1.14351274835849        4.75145072153264        7.73043303948474     
   7.34761407777094        6.96420627407476       0.676322288131354     
   5.67767048304057        6.42223538263620        6.17281039276288     
   5.66066465492104        4.88830921546614       0.432003548483771     
   3.36441400600743        6.51027088413312        7.81177013040422     
   1.83018461813337        2.57437561262475        6.14160421415452     
   1.72187639121841       0.962558341936845       0.387096377078256     
   7.29177841932469        2.52011303563541        7.71850230171892     
   5.06189684940072        2.98013432063511        6.06872897786240     
   4.96148494372644        1.01889745000489       8.341697869442673E-002
   3.26608610524572        3.16991629022851       0.729642444734898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.797414835870     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.376171414021677       0.455719622315148       0.276207704118391     
  1.887881810961555E-002   1.30938240883661       0.474961072156164     
  0.114696553481040      -0.556087860448337       0.864840122746648     
 -0.762361432649783      -0.193535693747645      -0.381533854531029     
  0.215583540684819      -0.131589429093988       0.266325945597710     
  0.462615923869426        1.01583367994368      -0.808065428585235     
  0.144067786286669      -0.504373279158067       -1.07531400863704     
  0.452957587856300       0.667419480259173      -9.544123749677695E-002
  0.695996981024990       0.106154126887177       0.339363285593848     
 -6.404909011357185E-002   1.53757705539043       0.986684634713777     
 -0.252176263770102      -1.667468711180402E-002 -0.462453391234735     
 -0.259863912618723        1.08290285562849      -2.041780109716486E-003
  -1.33036330450773      -1.267354911503292E-002  0.731574121980148     
 -0.520953769275808      -0.471027748201165       0.123239608775489     
  0.407079959973940      -0.702941040916554      -0.564194233904755     
  0.637340252381690      -1.311218058257624E-002 -0.375975401886776     
 -0.802200474030574       5.542067714839050E-002 -0.982456787192212     
 -0.646487243925142      -0.664214368312119       4.031142822247485E-002
 -0.189395988817316      -0.484689083844241      -0.267418222546575     
 -0.568489020635176       0.206757674734963      -0.275247163556335     
 -0.451599198786542      -0.663783354482306      -0.260375456019959     
 -0.469749039541924      -0.379836895347458       0.116376719098999     
 -0.140642276627857      -0.909820430315946       0.666357635307800     
 -0.337364472073607       0.139850259212136       0.141795212513154     
  0.690998390654374      -0.299245316557631      -0.310409071057066     
 -0.378726494472602      -0.310266068497291       0.567140872978038     
  0.184593468147558       0.118068972194605      -0.362079227802566     
 -0.328859953640972      -0.385896272295265      -2.121708418595881E-002
  0.340329450879547       0.887230406282366      -0.178970132203175     
  0.332175032573383       0.490298668352394       0.594991368036287     
  0.929006344747035       0.584846854480087      -0.355217118140065     
  0.100370045492476       0.817941855632647      -1.833859425835378E-002
 -0.114048288726696       -1.58655143742818       0.299648186883200     
  0.912067455197964      -0.481900145855257      -0.171406278512493     
 -0.200235952041564       0.103107272335290      -0.341235315321970     
 -0.306962935969498      -0.583684871770821       0.589161776428049     
 -0.262594643279314       0.426986276841902       0.459514559217448     
  0.176599844850260       0.140903830903323       0.819299830818173     
  0.451729065540789      -0.478972493771715      -0.209205413634717     
   1.50532096752687      -0.325768116430849      -0.830904832135318     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.125273831776307       -1.76237579892126       -3.01402203475453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.36346578641450       -16.1063592512510        4.68957466286957     
**************************************************
     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
--------------------------------------------------
  3.696474473786612E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74442013157388      -5.866353450537177E-004 -0.180799380464147     
  5.023721934416978E-002   7.89502168594445      -8.496934530869389E-002
 -4.068043100067212E-002 -4.430799590740642E-002   7.83014913139547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27484478735855        5.10333192752944        1.88145018288894     
   3.36695596252506        4.84778808773250        2.13636000794681     
   7.42391007998735        1.10553510120464        2.09775766622926     
   7.18907262236586        4.71897791366754        5.78831825363821     
   3.48468484777705       0.878245740305052        2.14206308302807     
   3.38799889668985        4.71517223539165        5.96486988248851     
   7.06881334632679       0.844358542358272        5.87062662936818     
   3.30429670856319       0.666626291105360        5.98408554603022     
   1.36590696292892        6.78830617623334        4.07160981636075     
   5.24900951730218        6.77924237344301        3.94906300613121     
   1.46948866454458        2.85324655806914        4.06883407263822     
   5.23392378406024        2.85399270320145        3.90329307336713     
   1.52429817383021        6.87126566123610       6.171323086462632E-002
   5.33550617312778        6.82626897745785       5.405852993506470E-002
   1.57660608306412        2.83698229560295       0.148752761043596     
   5.37853940212819        2.79175363871071      -5.287611487757707E-003
   1.69908010955157        6.48655200562502        2.06452344360306     
   1.18317962223341        4.84797319539422        4.20507852139295     
   7.16776933627550        7.29506499070352        3.72475390691623     
   5.04701625625259        6.93037939486037        2.01229278713958     
   5.58256037949626        4.80950280088076        3.65142158027596     
   3.38575922408542        6.65688261275065        4.25026583780907     
   1.34826712255032        3.22047230118776        2.10314636106224     
   1.75806937744551       0.860132900762350        3.78252302041339     
   7.27686386615647        2.59423046161255        3.96556869071210     
   5.47898531671466        2.47033481804036        2.05225848423279     
   5.00764142865040       0.862590915476968        4.35146202734569     
   3.34806606426180        3.28676590371421        3.99017853649747     
   1.07318090021993        7.13360574451752        5.88498101694834     
   1.22167454337618        4.89975070546122        7.48471393723613     
   7.31763060881041        7.01896802625054       0.404253409982067     
   5.48040066891595        6.54495212158632        5.88630520530703     
   5.55273338838574        4.75332208243849       0.206783563917310     
   3.40592801431746        6.64374601087429        7.60131738017312     
   1.57107408204151        2.59630035359412        6.05957799639414     
   1.75036764923372       0.929228958431728       0.367448220255066     
   7.45294443760139        2.37812920987853      -5.430578223322820E-002
   5.22384097815145        3.11318846118108        5.88707426118398     
   5.09762702665381       0.842857313707620        7.62634531904539     
   3.43362518947382        3.18087157804703       0.209093775231194     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.702874431430     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.351752459573913      -0.348166417326970       0.126504571555966     
  0.443221895260196       0.150909328902629      -0.419283891593166     
  0.452936873947370      -0.625578672593358      -0.954852397597671     
  0.122629299640038      -0.137977683611814       0.136417141247582     
 -0.310910911351238      -1.476162121209605E-002 -0.665620164202067     
 -0.536058486549919       0.183428601230330       0.609973863944091     
 -0.178965184665984       0.401992238290731       0.206040051089874     
 -0.664096539474617       0.331760498481874       0.400001394325178     
  0.517064556343101       0.420427533672322      -0.959551498247736     
   1.00589257004344       0.201308723501950       0.183687955908143     
 -0.244488961471796       0.410733310025932       0.125886241452945     
   1.45186659741420      -0.237289174832645       0.951265795253702     
 -0.596987781598474      -0.119264445208958       0.217766333188663     
  0.795083569010753      -0.273384856030812      -0.211032632174848     
  -1.27638858729856       0.544435554039241      -0.394443719248728     
 -5.315712738314667E-002  0.582817572528729        1.12879345994035     
  9.575329300911221E-002  0.276548457519918       3.917136754801093E-002
 -0.381366568379777       0.261173854833366       0.530158741387199     
  0.224761759737602       -1.08459718074630      -0.520814986273641     
 -0.223733053217453       0.118688789065141      -0.601286185998629     
 -0.113558199149455       0.233141777170555       8.584173609117998E-002
 -0.649451096511113      -0.746208451028728       8.526749298602308E-002
  0.309881123987276      -0.296060083780686      -0.205918393150697     
 -8.178706609725726E-002  0.462656158062833       0.149212362606094     
 -0.400513160407405      -5.312804517145603E-002  0.959849645896044     
 -0.969340765610884       0.336827439103898      -0.696409430937160     
 -0.309759003456701       0.499953715366701      -0.512668211558982     
  0.191226575259720      -0.408656140444898      -0.551752614381261     
  0.741131500212784      -0.296536856731885       0.998191875406735     
  0.211951085509635      -0.207119187441239       0.603659789853850     
 -0.244285615341759       3.858936021663222E-002 -0.711724828706475     
  0.642231602622405      -0.222864630862066       0.524560012308044     
  0.384212309846825       0.359407809326120       0.164744769491308     
 -0.735769362335818      -0.445590305759513      -0.199187243347107     
  0.368536436764705      -0.242174613908668      -0.948619370796169     
  0.580004194784191       -1.09231196912849       0.781578025384241     
  -1.69314809362318        1.08498015825480      -0.338217768890746     
  0.230464344057410      -4.965716965840296E-002 -0.231048137207176     
 -2.123680333850757E-002 -4.739487439093450E-003 -1.030239495417986E-002
  0.574467616570891      -3.120709142074516E-003  0.123065590317392     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.89664528863372       -22.2741523961906       -25.6584078608993     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.13976035226033        9.50721822337336        29.3950565520912     
**************************************************
     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
--------------------------------------------------
  3.696474473786612E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70981831029459      -3.554307610159176E-002 -3.093574750912627E-002
  5.046825922216198E-002   7.92411684848415      -9.417897561572833E-002
 -4.068293863029172E-002 -4.431072714794283E-002   7.83063179869788     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25291914947928        4.91154216214278        2.15852617588036     
   3.33346859385506        4.88329582085738        2.00614774140895     
   7.36916228797764       0.836862273465761        2.09799034372641     
   7.12964204608317        4.62454463425381        5.95398130549802     
   3.40008237167798       0.939832040485392        2.20542318522543     
   3.34561641224964        4.77206124671385        5.99505747767185     
   7.06222475465785       0.844469438022178        6.01124718592686     
   3.10396866827045       0.895599182669298        6.14994801225307     
   1.53774738011749        6.79666624772071        4.05646201196359     
   5.36811909574962        6.72983542129736        4.02408694528687     
   1.42905072841056        2.91894098869510        4.02311215233666     
   5.28560804176112        2.76791137976969        4.07251247512578     
   1.45423731024335        6.88274484969442       0.141739114992564     
   5.36390560502427        6.76686110314105       9.260637457496507E-002
   1.39801798512841        2.87802420982717       0.134685677620100     
   5.30383423342271        2.88059346369433       0.250129381765769     
   1.56519923196520        6.53024242541553        2.07010517782332     
   1.29431918220409        4.89574885202010        4.34000635415931     
   7.24171533657863        7.03819845245413        3.75609904028296     
   5.17781317787042        6.94551206191475        1.98989888286462     
   5.52228500538981        4.74342421838036        3.83876838762810     
   3.43846907904538        6.50679058383381        4.13599282625707     
   1.18979896062875        3.22974109714520        2.17074194999992     
   1.64156169345392       0.862037319103046        3.71054441539596     
   7.19744397207441        2.61159653553592        4.12107971888782     
   5.48611280426603        2.45258925121177        2.14911035008458     
   5.13545529628373       0.764755632320205        4.41169568848783     
   3.34898364455307        3.06428216517134        3.82336826623526     
   1.38106587395960        7.27319382112231        5.83584973180577     
   1.17292928961743        5.01820582492467        7.74503066257885     
   7.24417614065948        7.15927880772935       0.126783832901340     
   5.50315553915984        6.38608028695893        6.00883343308825     
   5.55075394047759        4.73364877633965       0.476649912083090     
   3.41244164330027        6.55285378568404       8.766112972540563E-002
   1.48327784072395        2.71148565832056        6.01518211520949     
   1.51603713373288       0.940602388725395       0.434427015321661     
   7.21724794082834        2.59067464811838        7.76620573444309     
   5.16138945280575        3.16893659085226        6.00166094836860     
   5.06159563860771       0.858425770986270        7.69189089486820     
   3.38975192327068        3.00099652474252       0.209539871233074     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.838807494547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.248696664155498       0.335395165798365      -0.289368733933592     
  0.687641651319849       0.362617270781193       0.422957018536740     
 -0.623639526257077       0.140899099282043       0.188893780679414     
  0.352322181658620       8.145553308619910E-002  0.453667408173646     
  0.997724181134138      -0.371276470885191      -0.483535663506864     
 -0.259567066688708       0.374755497567370      -0.341019833061446     
 -0.621657731984948      -0.421338081637368       3.571871930375633E-002
   1.37667983929236      -0.157416417291630       6.536945486103416E-003
 -0.944893147172338       0.808300583952948       -1.35184536104801     
 -0.802357955203400      -5.003304430524226E-002 -2.199702679849942E-002
 -0.244578669394112      -0.199245484593528       0.418625625508371     
  6.323069518630461E-003  0.328576256001992      -0.412139841012204     
  0.299375549055464       0.236385945093739      -0.591407506467074     
 -4.591599277381020E-002  0.582124675863870       6.802642885862889E-002
  0.122142875771725       0.807748193283914       0.442673111363027     
  0.462614489118740       -1.43432963024827       -1.42698096343987     
  0.137655284366180       1.334201282984503E-002  0.312295568917904     
 -0.413698737737107      -0.818493540444927       0.300929224676776     
  0.608986207714713      -0.315604421027834       0.227719158877226     
 -0.110863573903366       0.577643137453582       0.743416080754376     
  0.232738688088805       0.399846570460356      -0.299938161865977     
  2.760717254543552E-002  2.271255375780346E-002  0.109313164210690     
  0.621151837828081      -0.290705076412557       -1.58320028311849     
  0.159504325015632       0.605297329716717       0.314775704571275     
  0.713101384582715      -4.038460344400497E-002  0.739233942221545     
 -0.391942286945781      -5.061951333814770E-002  6.354434487588934E-002
 -0.795384290172476       0.412523616067958       0.173528025955655     
  8.977809367158326E-003 -0.263232736336394       0.191229287707337     
 -0.143088821607525      -0.280832468513148        1.63608827444247     
  1.982508560886877E-002  -1.89953009082543      -0.547232233686840     
  0.208272736972338      -0.160409140012253       0.372118577670236     
 -0.313765136368194       0.106196696501661      -0.256734121319436     
 -0.201582484641966       0.810963153634998       4.879658900894492E-002
 -0.275287228285804       7.354646434802889E-002 -0.824283664439166     
  0.502635308796810      -0.356098386353479       0.180540170062062     
  0.882641167948284      -0.115796647327562       0.245926525719244     
 -0.654233212593119       0.202543976447218       0.210954437158265     
 -0.214851593188734      -0.372460390322317       0.177967101982400     
 -0.323473480345218      -0.215211314701170      -0.247972292256456     
 -0.796890903133330       0.539841302167416       0.590580520130532     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.08697848645553       -29.1972097223405       -33.3554510676240     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.245288559916008        9.89358526995126        14.7299739620457     
**************************************************
     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
--------------------------------------------------
  3.696474473786612E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68174024495112      -5.407774452115419E-002  8.459771369940917E-002
  4.969448843597591E-002   7.87451584893350      -4.850231029728605E-003
 -4.051411935697627E-002 -4.412685388297648E-002   7.79813754892310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22041378982736        4.79126818577504        2.36363668953761     
   3.41270828302506        4.86747902339001        2.02951453349317     
   7.27187184375419       0.726882088680450        2.09204532905566     
   7.13107949073409        4.55483629710503        6.16752403291748     
   3.43830589778416       0.918152815037240        2.23120169667026     
   3.28050192634116        4.79723826398311        6.02611684862403     
   6.99363161596736       0.751945192434269        6.14183867737003     
   3.12950470760391       0.970452805877521        6.22231021947879     
   1.47515859109939        6.73235280438740        4.08831152767342     
   5.31084844761094        6.74964180236981        4.12394421561472     
   1.36220117011519        2.73212132097242        4.05911655099618     
   5.18932633934570        2.81908933507557        4.10269705975233     
   1.43538156575191        6.90542465076174       0.196326446413457     
   5.28061488135125        6.77232105919257       0.195508301412844     
   1.34067740610190        2.90577844483874       0.282264763586414     
   5.29133897823392        2.82155294005276       0.261078369796605     
   1.52238736605041        6.44698818799239        2.17898589501320     
   1.22244870876720        4.74909406669892        4.36720037212192     
   7.30600217156955        6.92466772787423        4.07970650572294     
   5.27908564371517        7.07103901377390        2.26565423488567     
   5.46605034990496        4.76454321167472        3.83382842012435     
   3.41306170272844        6.61481518584572        4.18328484241146     
   1.12535470573060        2.97608793233971        2.17766488990931     
   1.62882515475063       0.838543624603170        3.82827898274648     
   7.11662128342374        2.65003056322309        4.43974117822515     
   5.49516637175241        2.46031522440205        2.20292216681297     
   5.02299490588723       0.899523581715497        4.58783622175309     
   3.29031889705588        2.94600342088291        3.87220073969319     
   1.29990169755297        7.13390213712689        6.16041917244296     
   1.07833305312782        4.65808594130008        7.73760082210097     
   7.21016780745203        6.97032379330327       0.372827374652346     
   5.37574491014552        6.39116719748180        6.05303538012438     
   5.39154937518464        4.86181740886588       0.591719548622346     
   3.36071376308151        6.69944306422231       6.345981801814306E-002
   1.63359043892510        2.69913225720523        6.11911727827949     
   1.70914555150490       0.921236190016795       0.543790420865290     
   7.15996866567270        2.49910545214802        7.78865234757796     
   4.89663010394550        3.16353451861696        6.13552665742932     
   4.96324317861447       0.796892050070781        7.75514406056712     
   3.31074660127391        3.05556555832375       0.630762940576655     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.950691800441     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.345144331955998       5.088614103427210E-002 -0.597882847543795     
  0.138905287826482       0.135797984560813        1.30308179712555     
  0.160093633560922       0.675550267950852        1.34997479339661     
 -0.269649443276631       0.401503547056452      -0.557189121455643     
  4.612014785696267E-002  0.221410873191013       0.246067092526748     
 -0.650703516557691       0.395133045437659      -0.480334636764514     
 -0.401299897825999      -0.389801298477432       -1.10951530495518     
  0.842033718991325      -0.742697699038927      -0.704541809764058     
  0.402429506491235       0.467721213749884       0.518162315779502     
 -8.882499200542809E-002  0.281901127379350        1.22416050500382     
  0.360163466928612       0.929073749101846       0.932759820173531     
  0.476989850064993      -0.573282333907256       0.653442075541865     
  0.110554690171044       -1.41301031380647       0.605741642516959     
  7.896874649333334E-003 -0.135536477590111       0.197122560326788     
   1.61414135108338       -1.47547293553537       0.126710215386902     
 -0.612056328278423       0.239845857981216       0.396401183904549     
  7.746941431321848E-002  0.132144402458093      -0.471278492890486     
  1.051495692089937E-002  0.113988431095768       4.686223032682436E-002
  -1.30375524178169       8.220053666592950E-002 -0.243564866741342     
 -0.296796337681827       0.320087428021996       -1.42159773831879     
 -0.446436231808870       0.104036122889530      -6.824709345846889E-003
 -0.431910283857013      -0.400696361361029       0.236727626526270     
 -0.692271245958901       0.583928191566125      -0.512612858398452     
 -0.275879116000693      -0.106835023084054       9.070795272962105E-002
  9.338764768421746E-002 -0.117380133752112       0.297215784823681     
  0.245530608996137       3.454881484335041E-002 -6.021905445011707E-002
  0.140002437888633      -0.582376653938986      -0.401155922388769     
 -4.636549732881673E-002  0.387105381187849      -0.321602079589159     
  0.121986013134770      -7.381198746637878E-002  -1.43931849245776     
  0.466683783377461        2.32953060861173       0.371018213173748     
  7.789498247661209E-004  0.153795822714913      -7.131829291854004E-002
  0.280727391457263      -0.176064081801069       0.578325282061202     
  0.422438423695003      -0.866043420890975      -4.000459192910436E-002
 -0.235780088306080      -0.948316873988276       0.336918782354435     
 -0.269274552017110      -0.192361809777021      -0.313630403303815     
 -0.507137742943830      -9.432457591138640E-003 -2.762392253959879E-003
  -1.42734442481397      -8.367654166774025E-002  5.414404025476114E-002
  0.574262565799863      -0.212721907069498      -0.104109861474636     
  0.579456812195099       0.694230911547315       9.251884022024442E-002
  0.433553809320444      -0.233815657824254      -0.776227820520093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.4477215084487        6.41248726391651       -4.13263036003121     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.43691215990537        3.87450446569750        3.34239659784610     
**************************************************
     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
--------------------------------------------------
  3.696627184917807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66743070567719      -6.298383099273870E-002  0.135859698766433     
  4.905051461065905E-002   7.84357728195345       8.213700414155728E-002
 -4.047429971772615E-002 -4.408348343762822E-002   7.79047308457424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22583289138168        4.72382382757078        2.47666966419866     
   3.47552620131831        4.86624862756960        2.10552753977726     
   7.20346886271225       0.691227411618033        2.13336121255549     
   7.12817756733028        4.53130297385239        6.30402132000693     
   3.48180470195412       0.913093088978381        2.25343936971838     
   3.21004463960988        4.82739289452219        6.05358120968844     
   6.94631936407667       0.664580254681747        6.17127773017073     
   3.19116525610694       0.977297254900386        6.24955172032342     
   1.41994357367065        6.76837438897726        4.20259161929073     
   5.23320907033385        6.79708860492989        4.28831072208505     
   1.37669059638236        2.72076641741247        4.16859039770345     
   5.19243956484335        2.80670754640564        4.20864901229933     
   1.42703117083210        6.72647004604599       0.262930779294748     
   5.23027406649549        6.79674319546708       0.306141211363308     
   1.39238642673718        2.86369795943747       0.321070716015780     
   5.17274520652385        2.79152982028446       0.282859069003421     
   1.47874373118945        6.47819094572739        2.15878921914961     
   1.15145477576488        4.76357352045877        4.46601817174485     
   7.09757110819010        6.87157392393333        4.16647779555408     
   5.24570034875255        7.25264344286454        2.28233554625766     
   5.27882914608826        4.73389256649593        3.85246751588545     
   3.30756931930251        6.47726553790557        4.31224200323850     
  0.886280528236011        2.92769910453955        2.30538572800235     
   1.43425750385988       0.807222016693763        3.98278182382704     
   7.02139175520910        2.59146249357219        4.76453311978337     
   5.54941783499167        2.42292575609049        2.19652213356972     
   4.89084809265559       0.801669593475639        4.58431087915317     
   3.30080177256770        3.00919384912891        3.82400684146795     
   1.33360405522088        7.04829581969001        6.10591851051262     
   1.21748958065786        4.81491085883286        7.83525081477529     
   7.15443153544632        6.91429884927138       0.566236879031631     
   5.38881665143462        6.37434286758120        6.20012154517257     
   5.48169350200798        4.79105217076688       0.649058759256887     
   3.30240282993380        6.49180623892476        7.86019687903783     
   1.69390952857845        2.59266873553686        6.12998762522787     
   1.68785910340584       0.881229510318619       0.663943352404190     
   7.08581212376758        2.49835545965881        7.81663884614387     
   4.84822943657540        3.12377369888542        6.20613828186296     
   4.97331305335543       0.854557661242248        7.78504415609562     
   3.36228242849199        3.04464956070906       0.676306311128173     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.807720468401     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.443775795300525       0.610157315567743      -0.783541622137331     
 -2.257120662366322E-003  0.343159459250228        1.13696135328282     
  0.969329989524344        1.04145894928166        1.13618407337690     
 -0.792409591798538       0.191559982782961       0.129173005290438     
  -1.05399048682748       0.914971994054052       0.495835526072891     
  2.480193746470639E-002 -2.785547864878843E-002 -0.291693175236291     
  0.309962105333720       2.677322806374592E-002 -0.555289150479261     
  5.004065086270219E-002  -1.54315094935098      -0.330973859146735     
 -0.847488002014150      -0.522240062972107       2.982775551261982E-002
 -0.207238610668946       -1.16587283181743      -0.377470045470364     
 -0.647930199272812       0.265951542623280       0.284886453065062     
 -0.283704107824668      -0.473869178164403      -9.485061088140863E-002
  8.861842314782971E-002   1.13764480224422       0.163581602584283     
  0.452438150952537       -1.08906926808658       0.245754208497770     
 -0.161366824988928      -0.490480087431471       0.227262029380328     
   1.63123398475360        1.10710693595159       0.932956786985662     
  0.400318427076670      -0.353454698008421        1.23299658520653     
  0.167862181885165      -0.378109485418556      -0.316889985641530     
  0.631178029236609      -5.920002532552419E-002  2.787470841481554E-003
 -0.893673044581594       -1.39823876335888       9.484416794595607E-002
  0.530663492503120       0.407143440722863       5.504325665234684E-003
  0.451743618642789       0.339527135215759      -0.388601388549079     
  0.838795910510907       0.223324088586373       -1.18520518861274     
  0.767263778188654        1.23932524222996      -0.551242347770721     
  0.684501319977682       0.308713335736924      -0.490377040656859     
 -0.374518208630189       0.312035175606774        1.04064021106165     
  0.371185105314284       0.824847514113858      -0.157689226514691     
 -0.594548913390088      -0.379391500568823      -0.160356673333945     
 -0.504439378225934      -0.196097582999429       0.407991800935343     
 -8.155392416745403E-003  -1.50304185586723      -0.156483880786808     
  0.279688305057424      -6.977619588012830E-003  -1.12653596683291     
  0.129889861143667      -0.125073105156451       9.441379716111024E-002
 -4.331433197848063E-002  1.315747852654239E-002  0.306936657042346     
  5.505054343991431E-002  0.122841161493537       0.662576497622720     
 -0.549842650220146        1.00995459037840       0.557017091930758     
 -0.192853501127221       0.186563519033184      -0.815026215780460     
  0.265576821648519       2.272777563034381E-002 -0.108386205244846     
 -9.095869581377813E-002  6.042489302725958E-003 -0.718707748743092     
 -8.055597816827072E-003 -0.599984782117909      -0.149422978391897     
  -1.40506935108991      -0.334178974267662      -0.432923123946265     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.9284956229632        25.4189369920624        8.06421390791629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.37433493569560       -5.11416894991345       0.241308519581065     
**************************************************
     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
--------------------------------------------------
  3.696627184917807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68202887584404      -6.759902904570998E-002  0.164974923989998     
  4.855630539705488E-002   7.82979463501062       0.161071088456198     
 -4.048297850022779E-002 -4.409293612659750E-002   7.79214357232349     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24265835338490        4.69235464353930        2.54865481906824     
   3.53856730496944        4.87712735683075        2.19469413017392     
   7.18636994787300       0.693166003374465        2.19488010814004     
   7.13206372625255        4.53010546533488        6.42371209561979     
   3.49272355560833       0.931871037184638        2.28736746168213     
   3.16446725024197        4.85817175509801        6.08063526505114     
   6.94891141420298       0.591171118969457        6.17443400944664     
   3.24753732097783       0.947226901615230        6.25349932994281     
   1.34990412872942        6.79310955298372        4.29445920335756     
   5.16098079696663        6.75976208131047        4.40442121911677     
   1.36157598640525        2.76557507268658        4.28915497460718     
   5.19537106038758        2.77014991919847        4.30453577788927     
   1.43370796058612        6.65747613543349       0.329655983681917     
   5.23545748814190        6.75577442763418       0.415048139687878     
   1.42926914711756        2.79158681349442       0.372556880161004     
   5.18237398284260        2.83086294859073       0.361755043131711     
   1.52432429256470        6.44504028024591        2.31845770774584     
   1.13131200938355        4.73844970931595        4.51892885677456     
   7.03406718474232        6.88072542775429        4.21483694497869     
   5.06305213282790        7.14151733029123        2.29787912771825     
   5.25759468583760        4.80164105784647        3.91434395874412     
   3.27645603242795        6.44974248011331        4.32447033076310     
  0.848782268307849        2.93568712622305        2.19479663970055     
   1.40727944905598       0.910515887486191        3.96460815117317     
   7.11592026869865        2.59793106686637        4.88003339606053     
   5.52925180120839        2.44370079503085        2.34353077412430     
   4.90313107955605       0.901715859044923        4.54131061318783     
   3.26650853667315        3.02087468736476        3.74930979281833     
   1.29914775806053        6.94324647927842        6.21124376903799     
   1.31599676062620        4.73724402579499        7.90014509785303     
   7.18725038064540        6.87305302411169       0.535178737513456     
   5.45439990466406        6.35789004613550        6.32153486923348     
   5.56217187760487        4.70860049457785       0.747566358531062     
   3.36968081777267        6.41491495161548       0.206572113090586     
   1.64539744920286        2.71887182206591        6.20163803665938     
   1.60565400986707       0.870786087223259       0.548791797851288     
   7.06315878633187        2.50958887102845        7.83003872206334     
   4.84485144116170        3.08449268416928        6.16333456626837     
   5.00647580894090       0.834245361335619        7.80503941231772     
   3.19543568629662        2.92298575825216       0.620519038682073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.768641479634     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.110679801029770       0.708857682453822      -0.442711984407305     
 -0.696384018351055      -0.225594001607360       0.661453795169072     
   1.01024982507305       0.720903956302848       0.160133112070094     
 -0.214311113103598      -0.314481678982713       0.128189682711536     
  -2.03362055247586        1.10312520743774       5.078675650569198E-002
 -5.185467058094737E-002 -0.813535712859862       0.127954082980322     
  0.641250312730320       0.730512736016623      -5.371320488128588E-002
  -1.05778745645855      -0.228022114971361       0.199642356304485     
 -1.850368093658922E-003 -0.651639640738900      -0.489918193448015     
  0.519299315920800      -0.786378826837058      -0.819768684353066     
 -0.484640211470645       0.273130465277531       -1.49371385376756     
 -0.205629367388702        1.05630160549434      -0.609883187689594     
  4.265771152798405E-002   1.09412617533446       0.808136529325171     
  0.709356923666445       -1.05292686687921      -0.200848283353632     
  -2.35414429563562       0.896208997286387      -0.907995665856115     
  0.385317515923879      -0.404031082511214      -4.822699973634446E-002
 -0.280776698673569       0.155110375084800       0.145519479331818     
  0.142930583387544       0.372808957630119      -0.249467028118311     
  0.674410526996574       0.176981894801489      -3.636150678928293E-002
  0.662023610374706      -0.993688578722876       0.874234308240980     
  0.658920702243694      -0.277996783819000       0.423424429173709     
  8.200086660230597E-002  0.827496701897096       0.109365292175250     
  0.784437651341413      -0.517745306406340       0.689771209261159     
  0.613412128742692      -0.522634197012241      -6.574305591468362E-002
 -0.303842956896869       0.248726763087382      -0.669204428255303     
 -0.158849830742321       0.136118569291105       0.170673060913342     
  5.309177632608258E-003  -1.09418177433723       0.161829036855563     
 -0.292329874286312      -0.386631882057352       0.540602241122076     
 -0.152698788479811       0.153401422652772      -0.337685003526936     
 -0.459216682463908      -0.248535661609279      -9.236531493228141E-002
 -0.262739197583544       0.163200796261030       0.356988284925520     
 -0.681489747197055       5.465794571719889E-002 -0.510017715122758     
 -0.372305432508580       0.460746041509766       0.132869085980457     
  7.639047390055673E-002  0.654341766807506      -5.617890243973663E-002
  0.859995734671471      -0.583911959375357       0.170861607153333     
  0.125760550885423       -1.24822668537714      -4.796169290682451E-002
 -5.309992039824600E-002 -0.136636764935144       0.313820894982465     
 -0.383100763751210       0.204018701741120       0.532055605383599     
 -0.265275465747555      -0.110582463544702      -0.119016801301623     
   2.87961820371396       0.405249473955960       0.502102618968654     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.0394830131930        20.7920872163117        12.1619148301222     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.327898306334742       -19.4025964874042       -5.41598233102383     
**************************************************
     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
--------------------------------------------------
  3.696627184917807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71274342100774      -8.221831274322952E-002  0.186561952156185     
  4.817227621550210E-002   7.83033793044453       0.236164339802967     
 -4.061300454387352E-002 -4.423455688302157E-002   7.81717092055221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27353181062558        4.67407985892902        2.60004998944816     
   3.58181780111865        4.88752652343501        2.30802779167283     
   7.20468151277958       0.712487337314148        2.26170674936886     
   7.13526186480964        4.52612450000767        6.55763274193882     
   3.44293979877823       0.972178438957130        2.32898309002525     
   3.11231401542845        4.87501185006585        6.12001907066173     
   6.99515355675605       0.524096714330178        6.19177280386883     
   3.28524965471771       0.909399522424091        6.26683467161682     
   1.29168565098449        6.78702218555337        4.34242296619445     
   5.12340453054400        6.65246520897121        4.44365259047560     
   1.31669736793079        2.85016939669954        4.33391941481526     
   5.18733770531218        2.80569827338994        4.35605591872247     
   1.44553233500803        6.68470797386096       0.460018418627856     
   5.29311962893548        6.63942813943179       0.523646088981450     
   1.35627492782918        2.72469955260446       0.352338724157944     
   5.25845771745048        2.84229495375428       0.441634939262147     
   1.53406311699614        6.43570419634495        2.45347188763281     
   1.13883213003455        4.83228260395292        4.54211204249552     
   7.12803032715529        6.94772291987298        4.28542329289818     
   4.98031837883115        6.84679419909912        2.48501433953727     
   5.42077619587659        4.75647307960146        4.09759536669676     
   3.26342755451294        6.62264611200182        4.39896777079159     
  0.973568691830645        2.84409595481405        2.27109020268212     
   1.52374160584152       0.885791649050137        3.94950324357883     
   7.10833699100671        2.66190642112008        4.79411267227691     
   5.47634357750669        2.50634010448321        2.46982928156253     
   4.96129013678282       0.779813208219611        4.52634018129865     
   3.22661753495060        2.94118985899567        3.83890483812885     
   1.26903789398376        6.81654681734033        6.32317362568406     
   1.21407800691194        4.58760180820390        7.96905900100929     
   7.20628009640970        6.85914146485295       0.598332102457094     
   5.40228805278024        6.35433867327473        6.35004628367971     
   5.56720650409996        4.75625611084712       0.830730148541695     
   3.39150954094295        6.41305700535350       0.308498895480470     
   1.77837511277163        2.74005265157901        6.23510937287470     
   1.55520669223911       0.699229544023466       0.349259854183402     
   7.09830120830178        2.46358298663512        7.90978571285383     
   4.76749185737105        3.09583676978219        6.28066860027844     
   4.99104568334529       0.755910513427793        7.85581578243919     
   3.48543773820776        2.83132304085501       0.689406578924323     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.760697870239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.404539911700767       0.221909764125688      -7.100094870177304E-002
 -0.992499175027844      -0.705273720228587       0.383480785766689     
  0.366350302564122       0.389446998121359       0.381177624222562     
 -0.238831213004817       0.260424510157110      -0.907500218110844     
 -0.912295571800760      -4.798343310549475E-002  0.269807733593001     
  0.111340915656895      -0.499811697211275       0.531222077152520     
  0.159800662228575       0.459250416784592      -0.177809791514049     
 -0.539596745537868      -0.310168828498381      -0.204428134058227     
   1.65974618208307      -0.441000348570445       5.087311836794541E-002
   1.46469608820007       0.386195695579187      -0.105349535044872     
  0.377907044614739      -0.976365395399117       -1.48328569599435     
 -0.115589430778418      -4.442647080465342E-002  0.414487479765671     
 -0.322351753351810      -0.998594629376672      -0.227079396449747     
 -0.428485567508537       0.711251260005780      -0.681539976490990     
  0.766904449569724      -0.121184792627608      -0.371578617359359     
  0.664173674815366      -0.944959836632515      -0.830468729296096     
 -0.455341415478557       0.220733386881852      -0.974238989296691     
 -0.223598049086813      -0.654620540504078       7.965393554375981E-002
 -0.770266607491929       8.548501212065093E-003 -0.185381455110797     
  0.855115699684829       0.830263202384545      -0.547519947684372     
 -0.322730332488796      -0.362490867365108       0.111520773865695     
 -0.209755294461178      -0.548684126224153       0.561379536759281     
 -0.192909238527461       0.118920941685949      -0.255428933022223     
 -0.364029204648729       0.256359773159106       0.392465699228072     
  0.131169095738798      -5.204206927968993E-003  0.175887678597151     
  0.679989420856683      -0.279901409515512      -0.541514960292168     
  0.109723178480406       0.495936287638426       0.165615485569081     
  0.166375119045077       0.444937540313460       0.611942361492336     
 -0.280981075897452       0.440001873235993      -0.484309895094847     
 -9.325336387485614E-002   1.11571176130552       0.497241580282280     
 -4.991358540673814E-002 -3.786572183807143E-002  0.833980306035265     
 -6.597063514854794E-002 -0.155199390531313       0.535725825403879     
  0.290819635909428      -0.919725481566523       0.137891768600418     
 -0.439424935943301      -3.076830379194568E-002 -7.010181475806544E-002
 -0.270307875272853      -0.369515756196729       0.212236322995781     
  0.225350377473500        1.88443595089627       0.717718135436876     
  9.184718143129676E-002 -0.202412252851420       0.289932284994755     
  0.673427831999680      -7.669592851095655E-002 -0.312497469585082     
  0.503591734613570      -7.201536629486292E-002  0.301759460777349     
  -2.41042984876923       0.556665489964547       0.770567659155004     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1911054943787        4.59857770168058       -10.7239991838236     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.56435325341124       -28.0794309222100       -10.9148609255781     
**************************************************
     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
--------------------------------------------------
  3.696627184917807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76223219378820      -8.612847467660983E-002  0.204369022288562     
  4.800183666528111E-002   7.83344658463850       0.272997687034115     
 -4.074067925499867E-002 -4.437361663333234E-002   7.84174568546200     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34835884878152        4.67989815633326        2.62463976898886     
   3.57227369275908        4.88084919419377        2.41848098247915     
   7.25017316969810       0.785130980119006        2.31512534415523     
   7.12984677650028        4.52429087702210        6.62166239313086     
   3.34323838379931        1.01642624733760        2.37151859982988     
   3.06386383134201        4.86921768649115        6.15624393597000     
   7.07481770909032       0.491119763662096        6.18710134022435     
   3.31591890639704       0.870789105416669        6.25582251904241     
   1.35419665230267        6.73441661135200        4.32436895818958     
   5.24203474554294        6.60818718167468        4.44778726047718     
   1.31538316935682        2.85414161542048        4.21319924639713     
   5.18491606619263        2.82941682812971        4.41200204929343     
   1.43753263721164        6.66250761166891       0.516370987433502     
   5.34629764178273        6.59111846253448       0.542064121430966     
   1.35211335262453        2.71047591251977       0.281506777224568     
   5.36413833287821        2.72736929190234       0.461408348578299     
   1.49079602242883        6.46475349176759        2.37730907889653     
   1.09426263349326        4.74096065911773        4.54513865541973     
   7.14773914529630        6.91809266152924        4.33743794099347     
   5.15429156580021        6.81422642447114        2.50776991192333     
   5.47177314695767        4.71329334850885        4.28289412262117     
   3.27389074540750        6.57436663660988        4.62247730676851     
  0.987995512883134        2.79916380719309        2.29236138947535     
   1.56656061692799       0.849621574402164        4.01412552298887     
   7.13528661705908        2.61499692156072        4.76333181844814     
   5.64303435303127        2.48530913561414        2.35861870793800     
   5.06856025295663       0.815362332573868        4.54751005716645     
   3.30091027647942        3.06277206510244        4.10796065875090     
   1.14800767007247        6.78068519043969        6.31091182752325     
   1.02690626036069        4.74019104747398       0.332091732873472     
   7.24408002135993        6.85774150748542       0.890873941271093     
   5.39477470356698        6.35071311951811        6.45090987930744     
   5.60882100162219        4.61609020253630       0.836350405826251     
   3.36098894030542        6.38543088453832       0.347374880282929     
   1.73847181145726        2.68157058790491        6.19312400806396     
   1.64438082791804       0.911977298855327       0.361797335496603     
   7.21338201618649        2.36046239485930        7.96467667398157     
   4.89186869316783        3.09872862206994        6.40597701592280     
   5.11545174923792       0.694842073147986        7.96859273356857     
   3.25395403989405        2.95455621641683       0.965013957806601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.703876287749     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.401633322739455       0.214801518055208      -0.360063972861742     
 -0.371551726133666      -0.410732198491905      -0.497834043499481     
  6.445585532104540E-002 -0.339079589434866       0.127904442991256     
 -0.431469008636655      -0.216947222087031      -0.851744054672587     
  0.107545921116567       6.473656178809038E-002 -0.315848236891901     
  0.400684727351840       -1.16038041488882        1.15122500143905     
 -7.375909103584221E-003  0.893824448537591       8.038901467439245E-002
 -0.321296939683101      -0.136026621907427       4.803816779908333E-002
 -0.202636889953164      -6.681733336349494E-002  0.280230862212701     
  0.190261762486203       0.709440955918128       0.901914730366158     
  4.175776862220706E-002  -1.14963899080084        1.09037624242534     
   1.36783353591125      -0.808477633865673       0.562384716523532     
 -0.619000553655769       0.392085659833713      -0.800977728457783     
 -0.411119038891624       0.417664317618230       0.515391527365765     
  0.604122698498930        1.79956368790954       0.638150757388697     
  -1.01974036419144      -0.216011598654633      -0.308846301550682     
  0.755523240763635       9.367081357847158E-002   1.27629818655344     
  4.927591403187558E-002  0.652472934822242      -0.333824490778358     
  0.598623057776757      -0.143328831737944      -9.289160001823554E-002
 -0.680607278932071       0.350051070033718       7.796344353493849E-002
 -0.132225028836846       0.253001821874661      -0.659180633737180     
  0.591657148628292       4.107575658743992E-002 -0.644462492070436     
 -0.154746749772219       0.347450914160508      -0.201847269734273     
 -3.867617792142128E-002 -1.672935771424813E-002 -2.171359358516391E-002
  0.451432197598908      -0.148683353462375       7.481839410349765E-002
 -0.813619188072890       0.160567917989498       0.988143277101022     
 -0.557894311206708      -2.390015912915327E-002 -3.369422192333572E-002
 -0.435112577148990      -0.173775655628689      -0.823127967343782     
  0.122326395705353       0.110131680198264       0.271704234567162     
  0.373835386425349      -0.238516244272953      -0.398760003900011     
  0.368735099712267       6.788118853019665E-002 -0.779694076865545     
  0.349482633508260       5.104696426799826E-002 -0.125271802255665     
  4.674663487669233E-002  0.740653831805826       0.186006445702937     
 -9.679627074710148E-002  3.650140766111772E-002 -0.163786385759183     
 -2.882804514666674E-002  0.175840075207787       0.433292378326810     
  0.423876663350569       -2.18606562339727       0.376425032946131     
 -0.683375247965390      -8.493838682185904E-002 -0.275850945719897     
 -0.102738332593985      -0.385093154121110      -0.491397316835129     
 -0.557728404249802       0.349651819667503      -0.372460879368611     
   1.16031536027037      -1.236345788816897E-002 -0.541190109195108     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.67546965059414       -4.13890363307624       -31.2232604978381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.32617644029011       -33.7626314410650       -8.81826627460949     
**************************************************
     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
--------------------------------------------------
  3.696627184917807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78878413846012      -9.232544479946762E-002  0.211487621685169     
  4.801746162709095E-002   7.83444178004453       0.271186010366737     
 -4.080213404498353E-002 -4.444055148422980E-002   7.85357447288169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38941846172837        4.68575172345378        2.62437227995075     
   3.54103831914494        4.85831313036584        2.45621702958981     
   7.27313336977423       0.824782685449492        2.34793556597207     
   7.10427107926364        4.51339060149533        6.60774412168778     
   3.27930297496466        1.03320973380615        2.39153945223864     
   3.04668997342397        4.83591030795612        6.19456659513744     
   7.12735446952534       0.491508841511451        6.17910150663358     
   3.32575660473509       0.842498557731917        6.24972776343069     
   1.39611850385367        6.69971246535973        4.31570091566158     
   5.35342171665059        6.64477362293166        4.49536935948940     
   1.32463771427425        2.77740227993342        4.18223715829861     
   5.25727831846690        2.78293074485618        4.45105035143624     
   1.38403429337214        6.67350225387407       0.452987687401777     
   5.34497608521044        6.61491157779094       0.553674799678217     
   1.41682068613941        2.80558337551876       0.293241387626887     
   5.35192697508647        2.63623877837463       0.458518604692917     
   1.61583088525824        6.49985663221073        2.53443608574771     
   1.09893642660502        4.72895867340851        4.44763164149829     
   7.28380021328866        6.81422440650732        4.34742759021252     
   5.17465056396579        6.93611597450209        2.49967446186272     
   5.42064740420835        4.75075453965763        4.23518996545566     
   3.42032336336587        6.44460098699317        4.63130433902865     
  0.941467275591739        2.85303644899278        2.23814561568108     
   1.56557784373186       0.868638669199847        4.03918319560541     
   7.18537078335065        2.48211795243118        4.78826655423633     
   5.62368245522183        2.44521631731203        2.43155527712383     
   5.02301752447535       0.901184545392983        4.55981103441203     
   3.29672932792912        3.15700411079133        4.08610226039488     
   1.08805224703896        6.78075638219203        6.36019499426359     
  0.985149964627448        4.71259034938736       0.361764641657624     
   7.32033613101768        6.85300355714640       0.931381683517145     
   5.51519328346514        6.37282870066021        6.48444426642493     
   5.63046939647375        4.58056756153355       0.805172282343087     
   3.33854882154508        6.28939622975874        8.16140160579164     
   1.62999048793115        2.67789206663289        6.19026151721086     
   1.78504571259043       0.753943911108451       0.469620861927153     
   7.22957280547515        2.28695840026495        7.84689073388261     
   4.97585422589972        2.99988855574740        6.43283816342991     
   5.08185363236071       0.726132268458498        7.96308511669709     
   3.20188508130694        3.06904623489428       0.982342367217947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.513326719869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.904840298879716       0.739303284745280      -0.236579308704731     
  0.236672889626801       0.339547747115200      -0.328465636550034     
  4.916096687537556E-002 -0.763865893019445      -0.151845945443282     
 -2.332797171921942E-002 -0.674066483623919      -0.471967991316402     
  0.788017147252405      -0.229394516060827      -0.594761545200406     
  0.604928203584418       -1.10954015191131       0.682384432575177     
 -7.998256441227043E-002   1.05488943193076       0.417334627446171     
 -0.527271363264906      -9.373794211258211E-002  0.405144297824924     
  0.164877175903897      -0.150469419898317        1.46264639879601     
 -0.257996995838091       0.430670082489448      -0.201809567497356     
  1.296267243071102E-002  0.537086912333046        1.57343033714237     
  0.178065307522715       0.393328320641072      -0.108395759032466     
  0.756355719070787       0.302682233727727       0.892560246963072     
 -0.113427679196162      -0.128462838698252       0.870384342153933     
 -0.838757943435325      -0.615675326590063       0.286865123716195     
 -0.255280570959333        1.17676534121874       0.171680282623588     
  0.333223578946870      -5.022309157049150E-002  -1.70381467829486     
 -1.545068636463001E-002  2.690973553525249E-002  0.296110410151136     
 -0.671591089683813       0.426576022468125      -0.224545053560859     
 -0.514247996595940       3.920349477221733E-003  0.307757346239013     
  0.753263519788084      -0.550277519017291      -0.221242828280393     
 -0.686552427991886       0.864923336490906      -5.932938130168133E-002
  0.116159608385644      -0.390276075962193       0.131979953442543     
  0.173927192330856      -0.621736146496762       8.742880744628188E-002
  0.289223019446715       0.285135399676316      -0.451739068157786     
 -0.580105606000079       0.254649265297396       0.101690539185862     
 -0.189331444561460       -1.41981230260270       0.107614510471923     
 -0.168067351608753      -0.972938588136303      -0.221058633128998     
  0.738205938457271      -0.225254515954677      -0.291306765187871     
  0.400127866195744       0.222855716546273      -0.703930014439020     
 -0.421594051882736       0.244434033078285      -0.510716937910105     
  9.911929519899704E-002  0.148098519461330      -0.181498261858155     
  0.134414055430541       0.646507741395815       0.177620130279846     
 -0.249233184937299       8.573249472988853E-002 -0.321594871195993     
  0.873587234334521      -0.188107544499539       0.462489562508969     
 -7.087485715996301E-002  0.530883662591142      -0.138241867879885     
 -0.186282345518765       0.204917431976981       0.833981481432910     
 -0.738937716634112       0.188694596981032      -0.904068632761813     
 -0.541656221861838      -0.240993816409100      -0.297063122649968     
   1.33684843764480      -0.672763752995697      -0.953243976862591     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1551478737961       -12.2069976518642       -30.5182151552491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.53018406018989       -34.1239372956278       -11.4442391671158     
**************************************************
     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
--------------------------------------------------
  3.857086426372503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86150586342723       4.710607679378728E-002  5.100442752343128E-002
  4.877010079639144E-002   7.87356812992013       0.173147689110055     
 -4.014177621235149E-002 -4.372130806866689E-002   7.72646912561136     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36603927123566        4.84159368267014        2.28594625086171     
   3.45835780775616        4.75642313397346        2.29284219998198     
   7.45869967978942       0.909466816548141        2.28473905462679     
   7.07403719370140        4.76634335258033        6.16285909407302     
   3.32123233347302       0.941729745635564        2.19818709631549     
   3.04073478785614        4.70214737100024        6.13054054231085     
   6.81894689396126       0.714715723515042        6.09783118150735     
   3.04844817514129       0.744416228823943        6.02090699558626     
   1.27867473390292        6.59976470613654        4.22474086632966     
   5.33257763823411        6.77988588448570        4.14425444796310     
   1.26863104879084        2.67839483225229        4.19984217348707     
   5.21966610073333        2.81065933380229        4.19638561885552     
   1.32475367871590        6.76996946994569       0.437121072532443     
   5.20897344397835        6.79107454298306       0.464800312836838     
   1.34243160866738        2.82616145877263       0.348067940914618     
   5.29166078946276        2.83772050407671       0.318934160193381     
   1.64606097931700        6.33282892389268        2.23286322657905     
   1.11626561220730        4.72507322457119        4.63068933806193     
   7.18382987875610        6.88917802732284        4.05453147254888     
   4.84925827138717        6.96104534108183        2.33387822506060     
   5.47252589550221        4.72524134224454        3.84211812358799     
   3.22166068206256        6.49104225960529        4.52439655260305     
   1.12684791079183        2.97346034311803        2.26628640099930     
   1.57079818118134       0.735977396305360        3.88717487619417     
   7.14686720657356        2.61017608282801        4.47455596064876     
   5.40827230052581        2.33646944772896        2.29625195027804     
   4.92309324586090       0.867024642155240        4.49206179286010     
   3.19206671103244        3.05692960322015        3.96602692582607     
  0.894497020118626        7.05488679296002        6.15120948285911     
   1.03284231198636        4.71522821881193        7.82390717207094     
   7.16273103381160        7.05960808989179       0.894019396483457     
   5.55648607073856        6.63033635977926        6.21720743929132     
   5.58273430031509        4.81797222654808       0.712482725603375     
   3.20399911662883        6.35864211676612        7.88619977202820     
   1.49552840635813        2.47488621985079        6.06745049959762     
   1.64858563083189       0.869681528106684       0.660337086005409     
   7.24763082976405        2.43589687023371       0.209306750742764     
   5.09992478099012        3.25970334742149        6.12592996665571     
   4.79773732943412       0.877628283887492        7.70468349475428     
   3.38773470108397        3.17514607168692       0.490123495291322     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.235850312303     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.503025194002070       2.515790416659167E-002 -0.131859956818779     
  0.289040464665305       0.473072921139717      -1.892085041404373E-002
 -0.426045476375789       0.676607547177182      -0.170556415113064     
  1.100851971295943E-002 -0.444666261003586       0.186931087968493     
  0.680948613770966       0.300403754292031       0.374743172428632     
  0.406934066357109      -0.242422213490384       7.205164109512381E-002
  0.612909956379392       0.978388909007199       0.259156578006626     
  0.189394807587477       -1.08026954349843       0.238747562482312     
  0.650980005623295        1.66028715647709       0.242080157057450     
  -1.85190135792178      -0.525940316714055        1.54380177462003     
 -7.986913194486917E-002  0.979869762235014       0.138796848453578     
 -8.797787552548129E-002 -0.234642146936608      -1.267852233468561E-002
 -6.953568794795201E-002 -0.469682977526399      -0.991580446757839     
 -5.793501140243323E-002 -0.124428199995395      -0.168563803503066     
  1.078181858057287E-002 -0.588180739239185      -0.624712207375317     
 -1.574372840057963E-002 -6.512185838861415E-002  0.406873019540249     
 -0.816064358525912       0.175654135148325        1.82717037547653     
 -0.683973158586259      -0.419703328357094      -0.639499987966044     
  0.443741053299859      -0.160441648064414      -0.561745483869228     
  0.366317340567742       7.283897451840649E-002 -0.202674303994606     
  0.291817448414434       0.739883362757151      -1.702225461482755E-002
  0.759888809160481       1.172629561670139E-002  0.226985979153148     
 -0.233164096486826       0.214683964765448      -0.233804082104841     
 -0.402855458154833      -3.225675506239377E-002 -0.434776905680895     
  0.702675156619804      -0.145848687679928      -0.326845594902663     
  5.466463078041404E-002  0.568541130708038      -0.245562456299228     
  0.160450751320939      -0.270000470385032      -0.381482332007766     
  0.380732723066704      -0.500625592292746       0.186567085850608     
  0.730544018694149      -0.439427911646664       0.758393630475886     
 -0.575811453259006       0.199492869478484      -0.299145400714405     
  0.739208621718813      -0.108298607749843      -0.646544429473520     
 -0.241987130508517      -0.745474353637486       0.157998306365619     
  0.160699382820246      -2.612278672755459E-002 -0.119366132871278     
  0.177807986639444       0.589562641264691      -0.502429884031169     
  2.440071960765661E-002  0.284454373614769        1.01705484287107     
 -0.487618723210580      -0.537241014217335      -0.645205057698679     
 -0.304218546024472       0.447966813707180      -9.945558889453891E-002
 -0.163539230401228      -0.347565633687114      -0.108227118772248     
  9.515451008394647E-002 -0.624309086298430      -0.214502475923771     
 -0.915801454376039      -0.260440920219657       0.110378515679939     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7322324278921       -9.79449946336042       -5.91986802917666     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.36046118666336       -16.9505376075716        11.0005203462514     
**************************************************
     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
--------------------------------------------------
  3.857086426372503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82212631834870      -8.216582327901152E-003  9.106192644639871E-002
  4.874592598855849E-002   7.76912925710722       5.015793403085431E-002
 -4.059197129898324E-002 -4.421164805685141E-002   7.81312245203259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13208689667515        4.87402653253830        2.20361525241994     
   3.26155759886578        4.82841639205833        2.20685082667372     
   7.12476299469321       0.837520215632384        2.28293796539394     
   6.92188140175731        4.73002287708643        6.05617438341555     
   3.24062230376111       0.841238264377038        2.06532923406484     
   2.97391032128550        4.64429229509559        6.03429406579167     
   6.84360010054325       0.991549449832351        6.16750253000109     
   2.96230439880245       0.697923000695157        6.00715893593716     
   1.13592900822810        6.61630081345544        4.10674163286387     
   5.06311810364189        6.65562273568332        4.12448795351846     
   1.09488264184631        2.76147124443802        4.08149105410766     
   4.96707108160517        2.74050294201162        4.10757690678119     
   1.09313904319014        6.74427254100615       0.187179685373147     
   5.13096983509313        6.74097608550469       0.204441887376027     
   1.20058772078248        2.84252803974190       0.148909242706222     
   5.09602207038375        2.84332134878019       0.281329013274205     
   1.36810477981191        6.38656798422151        2.10499502604141     
  0.923838770807188        4.74036687972708        4.53217825763596     
   7.00059059008462        6.84766473504293        3.91193113224809     
   4.82603069165148        7.05159616283902        2.18186921933643     
   5.36719855181703        4.70198452845723        3.80034409205471     
   3.06319972613491        6.43356739184846        4.32410005607800     
  0.845635624304655        3.16973350883045        2.19428081150782     
   1.31601209051320       0.739783060168665        3.81232665760484     
   7.01368341015774        2.45824986543146        4.36318203116360     
   5.15318837626750        2.52435688870819        2.13120014691718     
   4.77955129525924       0.808801661745657        4.21906443095844     
   3.03190921706351        3.01355248184536        3.88088907204555     
  0.989467097946379        7.01674680284377        6.05951385881943     
  0.955398491923372        4.72822707648544        7.55470279014987     
   7.04577086026491        6.78732277753761       0.579316195335721     
   5.50554372444024        6.51550374341462        6.02527123083478     
   5.40256694417667        4.81815417232936       0.605489354285162     
   3.14490815749917        6.46807646845389        7.78058807319778     
   1.54309905160899        2.53491401463502        6.01771960873168     
   1.26932453539834       0.957755403624774       0.624760224954901     
   7.02368117049583        2.58557807524843        7.90077822829908     
   5.17194579768178        3.09360628869911        5.95775838931044     
   4.75006022485204       0.832409412322763        7.74579034763125     
   3.22952269635728        3.08965553867169       0.352667328302807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.836138771112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.224106288255900      -0.337115789777461      -0.356329752276210     
  0.130246771688253      -0.190408864640090      -0.414859484826789     
  0.159922700148317       0.875414323644071       5.373088229395918E-002
  0.371634959273017      -0.305483001035107       0.607513762919896     
  -1.41622699046970        1.22823464571891       0.315292563968077     
 -0.309367740762306      -0.121266608290052       0.238239156356184     
 -0.102445569420893       -1.05556287762992      -0.491216078487608     
  0.224473190172855      -0.461074688319635      -0.191689963418221     
 -0.209041668282221       0.820842690447264       0.250060995647382     
  0.473666471769628       0.130943704367710      -0.229485482004629     
  0.634855198768093       0.224886316831724      -6.451164070962978E-002
   1.22400404430014       0.380150190814599      -0.855714968338243     
   1.32865076633081      -0.379509399162230      -0.309055794336917     
 -0.133939063028145      -0.751998864604020       0.282246936072840     
 -0.158368204942993       0.368394846639926       0.871315621431779     
  0.649829108146557       0.216281211868848      -0.721311463325655     
  0.107377330357206      -0.375923127090498       0.422777534212821     
  0.175954048179691      -0.549505817868760      -0.841191695930445     
  0.284714723376951      -0.247631403614221      -0.254803793451447     
  0.750598914766095       -1.52633181837655      -0.187635258817677     
 -0.879838914918934       0.384177800788891       0.338568612927234     
  0.925335761262250      -0.278963356409984       0.321460874074669     
  0.705550883502310      -0.430007360301048      -0.662393783026393     
  0.453870361263544       0.977709817467326      -0.467095210028625     
  0.212481481374983       8.134150343880893E-002 -0.322676836078888     
  0.387875626539128      -0.288237593257567       0.885650915682945     
 -0.476261964137276       0.378794603390934       0.911897564380491     
  0.302453801146378       8.399980389720332E-002 -4.029037849885109E-002
 -0.318419417688559       0.415746793130671       0.417213543888425     
  0.304946423944735      -0.101255204214831       0.316778529212410     
  0.100779335386168        1.13134013837228      -0.267144164639533     
  -1.13456176534323       0.406316973209211       0.830330572833670     
 -0.855895816122896      -0.277728043697240      -0.404885596450909     
 -0.415528980096251      -1.269053706405321E-002 -0.232518761781528     
 -0.869458357627709      -0.296578861954521       0.402354445540247     
  8.483897134267324E-002 -0.579243328364172      -0.759516456441052     
 -9.659675035238589E-002 -4.496257134486316E-002 -7.250912356843331E-002
  -1.68741375801669      -0.214671575104514        1.19662459737888     
  0.294900354489042       0.475211401168780      -0.513523411592198     
 -0.996817405019056       0.245680414101783       2.030931923014494E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.34171128647934        14.3482279685288       -9.02139144930466     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.98132722523516       -7.62231913114365        3.53549286684597     
**************************************************
     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
--------------------------------------------------
  3.857086426372503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88730800457546       0.153773336467491      -1.031838371302308E-002
  4.888229105341262E-002   7.77170086869570       2.687264443180839E-002
 -4.033010020437259E-002 -4.392642533180956E-002   7.76271763394606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25077323723202        5.04202205358404        1.87206982006254     
   3.38258929519535        4.79020512807210        1.88312396729265     
   7.22030909434391        1.21480110675766        1.92660676905438     
   6.87172123280246        4.87608456003148        5.73931435395527     
   3.26425105255682        1.10596361707013        1.81041834493601     
   2.86162851977868        4.64306563662669        5.69309739923695     
   6.91910445862624       0.948532552123051        5.85621544696127     
   3.01827345138797       0.695450573871713        5.64006870705085     
   1.24501461037756        6.65283898524195        3.72797389468025     
   5.13277613399371        6.80679785435299        3.74406492101427     
   1.11066695108186        2.73613703012693        3.74887384086127     
   5.05558534544983        2.92678232754817        3.81743780301799     
   1.19568138515795        6.65159033143502        7.68227462446978     
   5.04335267554161        6.79232112618984        7.68669988519080     
   1.13678176523579        2.78324389900749        7.67072846239261     
   5.06659774483784        2.89541943095667        7.71081421738238     
   1.43751521592015        6.30099792023943        1.83838776194737     
  0.735582634734491        4.72410290583441        3.94759199474811     
   7.17343681713656        7.19457831660766        3.62075426216186     
   4.56878719507988        6.99117758638668        1.75044309504685     
   5.44867173799365        4.88016192768427        3.49568156693743     
   3.25387099792934        6.41665483784895        4.03842938724522     
  0.959538267369012        3.12528991727897        1.82827295175544     
   1.48331472703286       0.848237478652356        3.51222865078724     
   7.03472906652045        2.64573177358279        3.96187179789467     
   5.28256361531090        2.76849252467929        1.88905324007813     
   4.75829723371783       0.915872293810173        3.99574112980306     
   3.13748244742143        3.15887955238163        3.63431098679186     
  0.992876488510261        6.87287307857568        5.75835687366596     
  0.754207479605564        4.64551670577886        7.46270055754294     
   7.13256560047080        7.11156497577887       0.247593303881995     
   5.42994703861379        6.63507104530873        5.71469261865493     
   5.42260277725518        4.92703720063047       0.209606335036070     
   3.15613957198251        6.32343942921058        7.29527363150032     
   1.35946140237057        2.45826100142538        5.72690618628203     
   1.45961454207225       0.904035502869464       0.157924113209446     
   7.00317125549423        2.62441872365508        7.52191379255975     
   4.87366463011286        3.15699203349163        5.77928379976896     
   4.78630143378301       0.982221628086897        7.36010812115929     
   3.10101562554987        3.05165884431513       0.357210076650950     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.325316940165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.318620412440258       0.212375645393573      -0.566710085484007     
 -0.109421197344986       0.860513408997553      -1.896103273156256E-002
  0.319962139100222      -0.510042588804364      -0.203241381794753     
  0.711315747584204      -0.662427329660282       0.160796203405829     
 -0.852938881439550       0.197764025632075       5.259141522273147E-002
 -0.236008032998443      -0.115596290122948      -7.373777499723728E-002
  6.414845864417888E-002 -0.379844433552265      -0.763947622393190     
 -4.173833362992622E-002 -0.199621677417038       0.546306624460041     
 -0.520417712901855       9.892389420777248E-002  0.361253027053139     
  0.162885820570467      -0.138117950148492      -7.014276737568445E-002
  0.212715117570002        1.26952568469238       0.711062222213280     
  0.727972537023386      -0.282581106776555       0.224378655212712     
 -0.223506792546278      -0.290137589899035       0.240088929314932     
  0.375813270116762      -0.378083673004378      -0.435574553124192     
 -0.240305554435003      -0.311818636816511       0.402262710916370     
 -7.478514388228054E-002  0.425711520539263      -0.202538873465518     
  5.125511945674107E-002  0.620225780046606       0.131049962765575     
  0.666562387503497      -0.231036461408283       0.901388012408026     
 -0.688174338294614      -0.253322268708950      -0.673142469440819     
   1.41539439278904      -0.265592832276501       0.735829895746196     
 -0.185652187392620       0.293534434167619       0.442702473073332     
 -0.921711726991688      -0.215561521941564       0.486473800091567     
 -0.182801452215956      -0.961725349099924       0.453894162652991     
  0.263125752852826      -0.267544611536811      -0.296155548263474     
  0.223457126780361      -0.286619120182248       0.411479394833430     
 -2.754171406594171E-002 -0.672408880206479       5.445376021404973E-002
  0.148624238467155       0.615234617155381      -0.166892253144554     
 -0.692376900405614      -0.151119678467793      -9.387569366750127E-002
 -9.724182016818171E-002  0.265697425839034      -0.438212044728461     
  0.309063760673122       0.786130103683354      -0.771248952929575     
 -0.102122743031058       0.426208084933027      -0.103857207115730     
 -2.346218417387639E-002  0.307756107999640       0.376513339145164     
 -0.188790506939929      -0.542382763014203      -0.267005590643240     
 -0.507686294451656       0.578420044877528       0.295266689988655     
 -4.893529649362746E-003  0.403517974367940      -0.179711830027281     
 -0.146509084503991      -0.607632214897774       0.112957930373259     
  0.200653041217330      -1.953211216998347E-002 -6.759029280354853E-002
  2.298286677244894E-002  0.389718656414104      -0.518717197495976     
 -7.933934188056548E-002 -0.365755368475523       0.191710853629117     
  0.598652189602511       0.362051431326193       -1.36745779065939     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8200989248947        8.79825355123714       -14.6630852304829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.7313295322698       0.302666100413882        17.1475355751914     
**************************************************
     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
--------------------------------------------------
  3.857086426372503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82568793344401       7.401036601863692E-002  1.556683791138963E-002
  4.891172160599384E-002   7.78738586840459       4.034337799329443E-002
 -4.048996762258009E-002 -4.410054848511009E-002   7.79348883513683     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12665974523909        4.90419137914827        1.87921741840502     
   3.29279661069293        4.77316652446152        1.61440292569137     
   7.10363531445941        1.00297750848514        1.76475752219094     
   6.87663960038930        4.53418172906062        5.62423254415646     
   3.04836757483408       0.920863822724919        1.63341596941431     
   3.03218719948558        4.57970432235067        5.57662032568354     
   6.84027430464660       0.655265653116234        5.53448609987314     
   2.86042313596308       0.544960941434066        5.59786979294719     
   1.15505837183141        6.65432919362032        3.68889395165324     
   5.05554482535367        6.76877125086621        3.68414792004832     
   1.10261100716826        2.79170570477809        3.60697974618212     
   5.04933780798068        2.77350542603993        3.53437287635006     
   1.10950977922845        6.58260171724369        7.54747929323154     
   5.11179118002686        6.66191311582347        7.53485800672073     
   1.11830343322044        2.78301530839808        7.44504619490039     
   4.97240099684844        2.65944720303293        7.50426398270852     
   1.50314587249910        6.40831818108982        1.76048587223252     
  0.819121318135062        4.70263444762894        3.87480699693760     
   6.99561956757492        7.01424080500010        3.33754122517919     
   4.72811549067561        7.10317337630903        1.74000852004364     
   5.25750961270888        4.74462254522585        3.19791687813723     
   3.10438068128270        6.37997152399286        4.01106392080258     
  0.910163607492495        2.98354089302472        1.59327092637422     
   1.28691260421322       0.766720215152707        3.35482254953891     
   6.98372056102508        2.55091902901384        3.83369236636109     
   5.11088939281587        2.39236878447527        1.59429877092178     
   4.71023222161645       0.845921007933477        3.97542452695669     
   3.11684821899767        3.13725517638419        3.48548002668003     
  0.843500572229343        6.74881001386475        5.55424191510035     
  0.760672141628224        4.70309775707951        7.35411375555808     
   7.07212073452953        7.00353819078676       0.121211395525250     
   5.37155536239296        6.39325980699177        5.59150968263062     
   5.40661377246530        4.74311215271956       9.818292928028023E-002
   3.00921005326607        6.32482326041169        7.36026851516639     
   1.41836220965951        2.75389964178882        5.44236355541812     
   1.34277635438798       0.732829056598058        7.72222727153584     
   6.95753742649251        2.40227134321640        7.29496468675684     
   4.96077708811801        3.23759717704685        5.40862866323523     
   4.75632048313286       0.766866129712580        7.09168533912189     
   3.03120394249021        2.87688866820376        7.64210006368019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.154567297446     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.399183148089636       0.558701022984839       -1.52940817130430     
  6.836919531810250E-002  0.237139364291168       0.620523682361563     
  0.206194693834133      -0.106375569117641      -0.913730363704358     
  0.953868831008895       5.780395889105359E-002  0.430064433733334     
 -0.161479953433497       4.270032755734391E-002  0.218837702945039     
 -0.544420454631067       0.209736683615733      -0.586255559150011     
 -0.478233401179405       0.580243608246716       0.231349981129838     
  0.438602298836091       0.598005535273931      -4.841035159548104E-002
 -0.120642997534826      -0.899216862707172       -1.03269473490495     
 -0.533599690687319      -0.659250854007177      -0.837537060487668     
  0.842251237391725      -9.766809563102042E-003 -0.661011729976202     
 -0.820705509153033       0.224280611924000       0.277580253546118     
 -0.323521512760714       2.433581289065425E-002  0.688446407476209     
 -0.611010762549222      -0.201316465860132       0.846717861010589     
 -0.985272341522463      -0.772303999867256       0.449198290280401     
   1.09783558455555       0.628601347618338      -0.635788554219597     
 -0.390195221969740      -3.117898072759556E-002 -0.130382123691242     
 -0.170445130290364       6.520866677163799E-002 -0.455579254759314     
 -0.190884983064304      -0.302428181763999       0.389662043743224     
  0.538589238873773      -0.913145611044878      -0.543323710541718     
 -2.870215835843814E-002  0.438531020001151       0.398522821506155     
  0.256428664641898       0.353827331587313       0.186436104935358     
  0.157842550589829      -0.306086550100579       0.642495260680013     
  0.585991515224911       0.832350839657110       0.493451781236971     
  0.166530525084966      -5.840675550076117E-002 -0.143622944024296     
  0.166874219758792       3.846022921531884E-002  0.813215414033984     
  5.878134496236186E-002  7.041337980861098E-002  6.365489001689245E-002
 -0.531782505378077      -0.298082732198487      -0.981938629935841     
  3.272864831375612E-002  0.766371215974646       0.623819797962839     
  0.154807903669578      -0.546210059842442      -5.149318548615833E-002
 -0.364671008749409       2.106310047844984E-002 -0.392475487468455     
  7.177914769787110E-002  2.513816482189895E-002  0.494577034723798     
 -0.619726377526897      -0.204093909108580      -0.200365454658001     
   1.04547011354927       7.389225014846137E-002 -0.641863149318659     
 -0.346318407261365       -1.40688186039073        1.73725946297953     
  1.950658426755358E-002  0.497029110392285      -0.489203636859077     
 -0.119109446537958       0.379768746582997      -0.345385460485663     
 -0.352145245019692      -0.810341738122443        1.19831411273042     
 -0.193503733950562       0.115712920875083      -0.231327394571364     
  0.623917351958925       0.693254154600230       6.250509532133960E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.21580115996131        9.15445226981478       -15.9775321625258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.82658518835897       -7.86967527190826        12.7623873061641     
**************************************************
     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
--------------------------------------------------
  3.857086426372503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76161459539915      -0.211816189134415       0.100566182674910     
  4.896144045249706E-002   7.82738053604038       7.960025472903123E-002
 -4.038225800170854E-002 -4.398323415666497E-002   7.77275694086656     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89097067178887        4.45292665309429        1.70826421028954     
   3.10388339708412        4.51809279587874        1.75467726902994     
   7.12846748319376       0.543321993596207        1.79526700784978     
   6.74231854332460        4.38340247373460        5.54883761127680     
   3.21312688981834       0.737370001027125        1.69345077362634     
   2.91975135560290        4.47463876070089        5.61576090334617     
   6.88901290132705       0.364977647368719        5.59727870133561     
   3.00100253343033       0.469689740693796        5.51482344379793     
   1.24117148291898        6.51112750897316        3.61425624533229     
   4.97253528087606        6.45416559299917        3.64228842286573     
   1.12002586358962        2.61092667608704        3.69075123644578     
   5.05681499869030        2.45273155472690        3.67297913903495     
   1.16025625407602        6.48824415983914        7.51482044067300     
   4.98304689475282        6.44317539302372        7.53830289056026     
   1.05850859972436        2.62642555970665        7.43973662606910     
   5.00895304207641        2.44453753516900        7.46172882334282     
   1.60323067586792        6.40107057355361        1.71090804497111     
   1.04351159290346        4.60988411814985        3.87801583755506     
   6.95192707506317        6.44503211788707        3.45821308506298     
   4.66955820837472        6.57742910479348        1.75346709574564     
   5.31999669056847        4.44998858957446        3.48531733282634     
   3.17564748233289        6.32726968823453        4.16757666207999     
  0.833643470547666        2.83526956359839        1.72833092054954     
   1.28118136181690       0.637420349762788        3.39661476102223     
   6.92545068062820        2.24847486956778        4.02721631311497     
   5.39263001942627        2.37523005773843        1.65084580483341     
   4.82160407699273       0.524906342754712        3.66124412134896     
   3.13214069738638        2.64145027617935        3.27928316534259     
  0.782678550039787        6.70795156430125        5.59839050913108     
   1.11581791631510        4.58377607068529        7.37899690120756     
   7.01333064802636        6.55389084053355       0.209183997741670     
   5.32835020584500        6.25819066608085        5.62225571995802     
   4.98701940150563        4.47312660484433        7.63265218524327     
   3.10328911498256        6.35777303520047        7.03715265630603     
   1.42228107223835        2.33399664693911        5.53202880816977     
   1.20485453700661       0.623776946907165        7.65111018527034     
   6.97682148412300        2.43892599688064        7.21149487144460     
   4.76668945320411        2.68347121737004        5.54329184770561     
   4.98304686865447       0.483946882205101        7.21285407110368     
   3.10197923006591        2.65291996059430       0.130402209361406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.294178491808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.465493745461505       0.232550799696963      -0.251025368750458     
  0.177109807403268      -9.550861263782708E-002 -0.469972326251020     
 -4.998565934511881E-002 -9.403772796592137E-002 -0.260348850360524     
  0.853989100729359       5.353781943224532E-002  0.146155058903171     
 -0.762842719541874      -5.139328940971782E-002 -0.622347865513249     
  0.399245452385717      -0.404271216561869       0.335019194951396     
 -4.592622963319813E-002  0.317003528188701       0.136907097187001     
  0.229752586677590       0.260621015084854       0.321820409237491     
  -1.08885656784699      -1.676773392479321E-002  0.333749154242938     
   1.54951174382435      -0.652516911206843       0.325780878801687     
  0.188508977941812       8.117335960528950E-002  -1.39309044331920     
 -0.392828533815695       0.719591569966628      -0.634897905960803     
 -9.742428655465803E-002  0.729025043058090       0.454420517382619     
  0.438298050804450      -0.961464309030028       0.377249480513836     
   1.22812218482062      -0.824415465053314       0.834098658053617     
  0.131726350800435       0.791712140279789       0.568252947252516     
 -0.156894519291057      -0.324863220932251       0.320684269344641     
 -8.603358867686410E-002 -0.723037604486251      -4.591961565744196E-002
  0.450530820771670       0.409159446446188      -0.553628484961613     
 -0.116398703379330       3.619015092785745E-002 -0.721241909052019     
 -0.817209319114212      -0.424112858243546       8.979635555755329E-002
  -1.13558264578562      -0.119184740706288      -0.846266664181698     
 -0.199475460013603       0.196640902144380      -0.452736608929163     
  0.216123677878303       6.864218172007491E-002  6.476133406023568E-002
  0.837107328469878       1.346129439960033E-002  6.605983737888807E-002
 -2.762930355814022E-002 -0.434088814177438       0.390341935010831     
 -0.145180768274707       0.345867905969563       0.420646266293641     
 -0.529713727940416       0.350058341043169       0.292900138324512     
  0.483341028482750      -0.141243545091410      -0.517032466746870     
 -0.130730989262208      -0.375574454452063      -0.262799126735113     
 -8.071708958688932E-002 -0.440800136973753       3.098712940797812E-002
  0.328919070783014       0.180963845845905      -9.058845721447101E-003
  0.338020569383730      -0.408087529380432       0.412614445091521     
 -0.681056900209325       0.407861974411260       0.710029721239235     
  5.868893308899736E-002  0.250568341849329       0.613690323343611     
 -1.257420637425245E-002  0.287825574500225       0.148248143361943     
 -0.912968456796065      -0.286818650345640      -0.212486655380710     
 -0.520133446335365       8.913535203451751E-002  0.176994743736430     
 -0.366164597920405        1.01711960793877       0.205980213499166     
 -2.598321308065785E-002 -5.311124282648728E-002 -0.510995500349446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.11137629299897        1.67006878841427       -15.0248951864960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.3230652757879       -11.2462807214174       0.713847514020595     
**************************************************
     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
--------------------------------------------------
  3.846606144701951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78661435164016      -8.595060937989066E-002  0.160614033253638     
  4.775469071821066E-002   7.72467888529388       0.187930260178313     
 -4.053340086184098E-002 -4.414785476310194E-002   7.80184884342420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14748993994852        4.35969829374296        1.93332461660425     
   3.39499766843072        4.21716337525737        1.94003405296826     
   7.06795359973408       0.294375784992874        1.77537891459346     
   6.99890339080704        4.26534655762077        5.71696415307085     
   3.24101259035798       0.365403031500280        1.83560790511764     
   2.95955970363845        3.98398972602017        5.75661016826299     
   6.90016980128206       0.314053466792401        5.62761619889170     
   3.06949725870526       0.155811833409952        5.79763711191167     
   1.29885204260373        6.18076343008760        3.79871992719884     
   5.08835764449588        6.06795847335514        3.92193113573409     
   1.12181479991942        2.22026635096201        3.66141438520189     
   5.01479467430037        2.24554015023149        3.80854207359693     
   1.16949826017273        6.06611357002940        7.71919658865511     
   5.04476999944433        6.06180830991413        7.70104522593281     
   1.06691733788486        2.20760834874261        7.62609714164049     
   5.05308947918370        2.21013140556956        7.69997903726354     
   1.45131912589181        5.91390819834550        1.85975147459066     
  0.927421034282837        4.23825475619101        3.84573952019561     
   7.09560953452988        6.27843281651053        3.71346084020260     
   4.83843091272732        6.30945082248055        1.88928025997977     
   5.29319426007158        4.14595447476515        3.64007479993466     
   3.15509972690764        5.91886686652316        4.08454713855332     
  0.849775051352445        2.43113780586562        1.67806317443496     
   1.27073628863981       0.369602376586259        3.50938458694946     
   6.94743982640950        2.16572051141116        4.11883477389221     
   5.30146187807676        1.85496908210736        1.88529299873594     
   4.76245037271040       0.318113619853693        4.01018798285342     
   3.07667021820977        2.36765716805522        3.38124596849364     
  0.955256093874011        6.30569480872970        5.70673266805117     
  0.897161814189811        4.13450322794094        7.41674068418110     
   7.06224502441441        6.24441570911263        8.04931244942209     
   5.38844436466369        5.95428492459501        5.82333469127524     
   5.36374154070044        4.19108809737882       0.310890493663904     
   3.13812206983080        5.64715860731179        7.41344870142369     
   1.43729812648497        2.04951060188098        5.72585363009796     
   1.43387524986581       0.339035280422585       5.813427533222528E-002
   6.94659991803799        1.68522062863594        7.34054063678021     
   4.78396128723623        2.51107017009198        5.77222527282842     
   4.88811334799931       0.244644064115646        7.28794541871433     
   3.14752887045138        2.35816796784889       0.195860064755488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.135127305490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.325411906656542      -0.664833099177693       8.876662251704834E-002
 -0.742150938428224       4.442674887098209E-002 -0.858393778697039     
  0.443468542446666       0.150294047419429      -3.413516547671973E-002
  0.329635590403327       -1.13054967063959       0.473328442515222     
 -0.755111262358706       0.655108099057383      -0.291091950041809     
 -0.292036767545441       0.204836507446300      -0.180842484912838     
  9.244157082183585E-002  -1.00367753370977      -0.590235209587463     
 -0.434544314455959       0.255357122855016      -0.395918128640691     
  -1.59611449576059      -0.460054078266104      -0.256457412658102     
  1.275734955446788E-002  0.862621555119629      -0.587973233499403     
 -5.918220268102356E-002   1.13028240942538       0.194015136564278     
  0.528586170413822      -0.538358782571404       0.228655300684066     
  0.454785010440026      -2.769574863599736E-002 -0.552555904887744     
  0.720533058387228      -0.761268312231051       0.819845319870499     
  0.835837378756712      -0.644165132029368      -4.881486556652389E-002
 -0.109326087567202      -0.531058279005520      -0.265338475756779     
  0.328164333170581      -6.570861903718143E-002  1.642802332322847E-002
  0.644293335984697      -0.625896525047341       0.530535554660299     
  -1.07174964608570      -0.228146041016467      -0.284003679200327     
  0.299965581355872      -1.160194329309059E-002  0.147518184486901     
 -2.044673888431049E-002  0.646625758185786      -0.382332503292380     
  0.850055830825239      -0.139394967429899       0.222381435823815     
 -0.663810791484870       0.145282556529516       0.775429803067946     
  0.519541105094837      -0.340776175408341      -0.286337653153945     
  0.477605970353588      -0.301819176195652      -3.245977147632158E-002
 -0.127562296951889       0.470523280199412      -0.318864992633512     
  0.175071995538906      -0.361826385694507       0.127064139732498     
 -1.321260611752828E-002  0.297085032958920       0.345066304496271     
  7.531966511357235E-002  4.333727540023113E-002  0.465762392183039     
 -0.405585422770142       0.378352285642299      -0.317113261092347     
 -0.522433127829066       0.232990288026938       0.196890883348219     
 -0.240770944030465      -0.464640309149012       5.871145930632558E-002
 -1.849533104028101E-002 -0.572863974327041      -0.337822661870416     
 -0.179325626977217        1.04230263731757       0.387278031817074     
  0.148281282501553      -9.501619726093058E-002 -0.719697151303735     
  0.259248107282635      -0.709241126813870      -0.168035848129309     
  0.122004656396556        2.04883798516112        1.75526026634191     
 -0.119060769833825       0.169632964260253      -0.232931048021899     
 -0.737377576732147       0.191676782874845       0.367643808405748     
  0.462394816342545       0.709677134094801      -6.210957818353016E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.33154886305122        31.8011561692549       -3.46641313671876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.96744583867974       -20.4254607035888       -2.82328709402792     
**************************************************
     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
--------------------------------------------------
  3.846606144701951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77352009884333      -6.042211369062073E-002  0.103536352594436     
  4.986689089985425E-002   7.87563034095109      -3.690127379594409E-002
 -4.030344163373189E-002 -4.389738955650331E-002   7.75758640548025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17417951747773        4.25647412749658        1.59999258637066     
   3.44111335903806        4.37205660045005        1.54586927590023     
   7.29837822332433       0.313661436330686        1.47827115241584     
   7.11179371485211        4.09382706601018        5.36026121155543     
   3.38319943107145       0.628817946550472        1.65953041251093     
   3.07295213407212        4.12333624118830        5.41250826353060     
   6.96160804267928       0.109872864194007        5.30532254444206     
   3.15540349337290       0.193872827223217        5.63385060478324     
   1.34523897688672        6.19327264042895        3.43221334458517     
   5.05569322756693        6.26942953433504        3.44888026664027     
   1.31161962318520        2.23495784651679        3.48349539196026     
   5.14694966540109        2.27730738121907        3.61584936576400     
   1.35729204333667        6.24844115884587        7.35415960398777     
   5.26514220917542        6.10738862647408        7.35511375972310     
   1.24846959053147        2.36467980635209        7.39000291584535     
   5.20951525237632        2.20911762503381        7.42297711995719     
   1.51802529557615        6.03825961526085        1.59591787589165     
   1.29026223332479        4.19398271850434        3.85439433062357     
   7.06566310991493        6.56666825279627        3.26931696370974     
   4.97875255789502        6.51004556155989        1.56215760066115     
   5.46092204363769        4.18594423720388        3.29608333091086     
   3.17298820834426        5.87458742505366        3.79043603914004     
  0.997320823028831        2.43052837412539        1.55407230218078     
   1.59255640086477       0.411219877017688        3.38485026005853     
   7.12413982620298        2.10009893333697        3.88035572910822     
   5.35173165153902        1.94555208388580        1.64020668267331     
   4.76678349943671       0.306366977540534        3.85974696601077     
   3.30152512406519        2.58606036606172        3.32938467121970     
   1.09002628103927        6.57728244846116        5.34932579443985     
  0.979734895461538        4.26292538220384        7.23182458907478     
   7.08257939673462        6.38261618796624        7.67010880486568     
   5.39772400315641        5.86932183575255        5.45959780561490     
   5.36195010138316        4.17244069156726        7.78259639261831     
   3.24029026516341        5.91687011384642        7.09833513446972     
   1.73817309268948        2.17320150286280        5.54454410944470     
   1.61229285976224       0.273505687863492        7.69023864191592     
   7.13755412179718        1.93213268627373        7.15172514281234     
   4.97503055633500        2.56793302139648        5.49992010786292     
   5.02146587276482       0.231481085483012        7.02145890864283     
   3.21564405379483        2.54167635047642        7.76258398263829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.000515657448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.289864351266019       0.272146348898711      -0.196962492986647     
 -0.372883428074390       0.242700724678719       0.437542599931322     
 -0.100910426371656       9.054562845401834E-002  0.530425939085813     
 -0.498585073690110      -0.115451205905395       0.885658028860420     
 -0.791644184923106      -0.686617692409486      -0.220833299709757     
   1.09813579802647       0.360692659219381       0.479932348482930     
 -0.346563459451223       0.479335320040457       0.562046247258855     
 -0.534583852695404      -0.138995507034043      -0.565363839473288     
 -0.528574201355605        1.27887729906089       0.808581436540830     
  0.962983930671931      -0.727464299241974        1.04356271085856     
  0.329143353968932        1.05489938665613        1.05918419751014     
  0.792530314171741      -0.331162539333938       1.476691614934318E-002
 -0.861667772783772      -0.700494806866360       0.146283937800596     
  -1.68818188294578       0.792808128773051       3.671390632336034E-002
  0.889876737520714       -1.36214457536972       0.255640311536843     
 -0.130777069777671       0.242187178380918      -0.501991576981208     
  0.130792869773675      -0.559159817278182      -0.780073660500410     
  -1.64138196556630       0.394261391298159      -0.916626040837836     
  0.560674907406660      -0.423374192275334      -2.267299326181545E-002
 -0.379651687405363      -0.135984916652179      -0.140185637287685     
  0.123413408619255       0.975282901799477      -0.407209544859711     
   1.22122414409364       0.467663266590308      -0.433778026592005     
 -0.317903025254357       0.466636853793001       5.374364127489439E-002
 -0.166786819080749       -1.14865826807456      -0.569973381463337     
  0.254764803813487      -0.294787655770044      -0.134135194597971     
  0.877998169302814       8.620792701433937E-002 -5.705363787270670E-002
  0.280062927818082      -0.136821530183485      -0.294871289694881     
 -0.789044177609333      -9.529582430414228E-002  -1.03566799696634     
 -5.774578935036650E-003 -0.805204320404197       0.681038659347958     
 -0.118841732091853       0.542598347332212      -0.483927265652676     
   1.44593432942626      -7.432570252434954E-002 -0.177911998958428     
  0.499303156427588      -8.122836080327848E-003 -0.472417413799281     
  0.484557693941314      -0.156502136977003       0.105759624445365     
  0.215717843251063       9.217494626172251E-002  0.403226826162855     
 -0.956776701180313      -0.540305020416831      -0.501166958083365     
 -0.273656063431764       0.457712704866069      -9.116351651224301E-002
 -0.370441863645767       0.130860707385189       5.273083817496434E-002
  9.918033571267004E-002  8.856151769691681E-002  0.182492060774361     
  8.170654303730490E-002  0.286900638014192       0.545517076747095     
  0.243031443647612      -0.360075698935421      -0.291428077075354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.2985585591601        2.13144066814485       -3.96546693086050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0079876224765        5.56668112371358        3.39112536027659     
**************************************************
     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
--------------------------------------------------
  3.846606144701951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76837231975439       0.109583304643668       4.450074658374040E-002
  4.969779067120407E-002   7.92840272528741       6.038573151873233E-002
 -3.989995839426817E-002 -4.345792681435669E-002   7.67992415206307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41871170528927        3.77653587732480        1.83086129161551     
   3.57417728161759        3.62338525704016        1.95237994698661     
   7.46484058473849        7.75853179359412        1.92329905922265     
   7.32288821543989        3.38985392733079        5.79144379133589     
   3.58491505847927        7.63658647178675        2.03451003347858     
   3.36050811161965        3.48796761069439        5.73640789495857     
   7.31930677353766        7.50332972868737        5.74826265001005     
   3.35726128610008        7.33855136450175        5.69768654213577     
   1.51356715100702        5.40896245386575        3.72013764194567     
   5.48332005510552        5.54777519122627        3.82411130827954     
   1.50754609440106        1.53757610588545        3.80589231110993     
   5.40323185664635        1.67627842455986        3.77690992767719     
   1.59063054720824        5.45946467714839        7.55899489606027     
   5.46283217596696        5.56940582982520        7.56942269277581     
   1.59133583571774        1.53811650328027        7.68303180817244     
   5.38380854018164        1.53173470605862        7.66415281261382     
   1.72233007935105        5.01995866335909        1.77651882645201     
   1.28726054915254        3.47482873635846        3.99802107598981     
   7.42480220174053        5.85383768592201        3.64723322120702     
   5.34984044859656        5.87467271966091        1.92225312921864     
   5.84163235915082        3.61735615942724        3.65358720924101     
   3.57946965962648        5.16220711715519        3.96684062741557     
   1.18402479275903        1.72164468684843        1.95258737133243     
   1.83870085622922        7.43298763986582        3.57036078504007     
   7.38277193611117        1.30664994934238        4.04050617908545     
   5.66858052601829        1.44660217380019        1.89348566609757     
   5.11939670402925        7.56498444944669        3.97818089921213     
   3.44546124626218        1.90177554694651        3.54073851519381     
   1.44276789450142        5.77239459650038        5.68439260000788     
   1.36969078224290        3.61178217515037        7.16335306795151     
   7.50677472398331        5.67088192541472       0.177488579686493     
   5.62393412330259        5.40072170196665        5.67799473093194     
   5.60457740482700        3.54323637864935       9.672661222146481E-002
   3.51722549307721        5.17685058594898        7.41274875660185     
   1.77867301451948        1.32592810648957        5.76816848913688     
   1.83264807995749        7.48283412916641       0.376205072655244     
   7.38639303697791        1.40866629073519        7.45859630317066     
   5.17401766524498        1.82799610745931        5.73586073190224     
   5.22082131251340        7.62380547868330        7.50344712973044     
   3.48391958568079        1.92969241888124       0.351851084445136     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.107243735125     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.200530882441682      -0.191439235737936       2.917291443903343E-002
  0.884245122930103       0.459866144615073      -0.252335086252320     
  0.451723235306940      -0.893305009781802       0.170035081399245     
 -0.632892570406382       0.225058432582043      -0.365294618533092     
  0.449515763372611       0.237697416052356      -0.969858609139250     
  0.318113106477455      -0.336924821934571      -0.209694931403489     
 -0.356399956544400      -8.785100223208830E-002 -9.437054981208802E-002
  0.671067571484915      -6.428241033450384E-002  0.414582385918666     
   1.13902152910699       0.289155739555144       0.477735736807248     
  0.361752134183644       0.279303795527119      -0.522585688070143     
  0.298363344363250       0.180648305889770      -8.624280837175756E-002
  0.293761043351806      -0.653651997261456       0.764818256326911     
  0.248309340014118       0.232568130900360        1.10073932299436     
 -0.450976468319365      -0.771395491336294        1.01964336652159     
 -0.702801479561960       4.386106148960243E-002 -1.122799467441077E-002
  2.359948736358281E-002   1.61219959606802      -0.137196265540114     
 -0.105232511295619       0.747319795708391        1.05254113348879     
 -0.356264629006834       1.711025584949505E-002  0.346187481362507     
 -0.256413584215594       0.499035340017157      -0.334107333668725     
 -0.226201921485483      -0.588777093879421      -0.817132245180085     
 -0.244240042081705      -0.277090786266268      -0.319224336438836     
  -1.05947593557575       0.345512409549127       9.611391978575629E-002
  0.355246641853720       0.329439765151676       -1.36981575329959     
 -0.137428808009430       0.294786061383177       0.368584889338408     
 -0.607228231595015      -0.272894461190068       0.609799710629555     
 -0.139394104421355      -3.216517167675286E-002  0.184982749577716     
  0.119057589690841       0.105052480218136       0.613356762712024     
  0.118474337032015      -0.475481585447281       0.129331571541688     
 -0.148298003767633       0.717150924546727      -0.823701430785378     
  7.529994324555471E-002  -1.70636371071488       0.485611967872534     
  -1.19837724215449        1.04490045011056      -0.273986952811497     
  0.384950783533183       9.077599396238872E-002  0.963997160269333     
  0.532154407256259       0.808288342244824       0.431774629105226     
  0.201430546693679        1.07050838176215       8.977299128864394E-002
  0.313522123725802      -0.436079357469839      -0.185764768306258     
 -8.115762391277487E-002 -8.217775641315263E-003 -0.411309032092549     
 -0.102912937961940      -0.411423505846627      -0.361756371640297     
  2.803027659788695E-002 -0.110612684525446      -0.738538087955323     
 -4.433758086785880E-003  -1.48122648689842      -0.369873326763706     
 -0.259790333484338      -0.849180068724585      -0.693640950513158     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.99776245349090       -15.5394960953114        2.73966143128298     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6094860673467       -8.17886745376263        7.69312848689872     
**************************************************
     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
--------------------------------------------------
  3.846606144701951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71944714306559      -8.760689072327671E-002 -9.545666524238544E-002
  4.988506962200644E-002   7.92010183550726       1.394128595766665E-002
 -4.021351604900127E-002 -4.379944510534836E-002   7.74027757350651     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66366617649290        2.99558610920407        2.11985741710960     
   3.75975754989768        2.90605735062871        1.95860197326280     
   7.60628846352454        6.75043209420417        2.00966355769947     
   7.29466298181191        2.68698336664869        5.75236902816148     
   3.62698290133069        6.91931872517269        1.82350748616896     
   3.34295328177694        2.78181641999193        5.90836512797928     
   7.10793824141310        6.75987134754655        5.81161220110592     
   3.41575532132375        6.65522776587434        5.78476712702231     
   1.58384689093176        4.73801441634561        3.93846404569813     
   5.44246508398076        4.73301796863844        3.89573220533598     
   1.64135437851744       0.773688139116439        3.93922087277029     
   5.49402253960215       0.763380752084396        3.80489096216734     
   1.56541445392731        4.88719065392869       4.909791310231489E-002
   5.51411931246970        4.89681894352989       2.235555260293148E-002
   1.64157925549338       0.914472801504678       5.625663661080507E-002
   5.52372827241258       0.852996252994125       4.004388865531118E-002
   1.89642393649900        4.54841934681626        1.99964859218059     
   1.33519808707002        2.94757696968497        4.37606874278947     
   7.37160331346824        5.09455812941766        3.61639194008107     
   5.12584637908542        5.06214253783540        1.93891294158416     
   5.85568201186587        2.75504640435722        3.63037835398942     
   3.55847923319449        4.39605870174780        4.15927251088294     
   1.42920042602617        1.19296189307933        2.03193903487531     
   1.92388213156523        6.67434236110887        3.58055321494295     
   7.45245069880567       0.549339657168997        4.14371054135000     
   5.65405327526687       0.451777256948208        1.95623908644567     
   5.08761485925368        6.82298059833966        4.07589745331192     
   3.54017411338864        1.20992474241603        3.71014692185219     
   1.28871490171793        5.16553290551341        5.89618528018190     
   1.46216002405249        2.78941372609788        7.49282275637855     
   7.40452333293471        5.05308018842984       0.379558613319504     
   5.76465172124692        4.62037352940004        5.83385718660009     
   5.68107465748830        2.84632365893760       0.435742382955132     
   3.56648353086832        4.70363077363086        7.46582033633206     
   1.82138757892881       0.509390841452095        5.92564744244735     
   1.79505158981652        6.82001358820073       0.326132690324236     
   7.37387238518244       0.384669384104028        7.51831666873757     
   5.15451104877721        1.09866610622491        5.75991671022258     
   5.26743502969702        6.75760186275084        7.50232940481221     
   3.56497041844493        1.11190987423589       0.255094568977982     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.062462000998     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.03417387523593      -0.598587899405086       -1.69923939319323     
  7.633639733362561E-002  0.120214732949964       0.156138298762638     
 -7.312285952635778E-002   1.07783493732454      -0.619475060432788     
 -0.670498444607704      -0.178117543948678        1.27920209289596     
  0.147145509658291      -0.199229116968260       0.556929329906472     
  0.585512856121218      -0.462564990889781      -0.151222334527212     
  0.827941396716632      -0.701498492408226      -3.327385959421773E-002
 -7.623379910143141E-002 -0.323576626673701       0.181981258585194     
   1.01127063361803        2.27389502630830       0.585435784270395     
  8.762614500157422E-002  0.987872658014623      -0.401252523183972     
  0.271479156772267       0.712368057568366       0.407526087848736     
 -0.878633738832109       0.954712688223689       0.650689209012570     
  0.668564875118172       3.486260634126289E-002  0.150859107967662     
 -0.139629676661166       -1.17671121230226       0.538314542908151     
 -0.587671488152002      -0.952452027237728       0.571282401069225     
 -0.391421113300973       6.004263534190409E-002 -0.263091152574538     
  2.065172037422951E-003 -0.358386427682413       2.689090944963228E-002
 -7.308091690488419E-002  -1.55162315373838      -0.636400564261176     
 -0.136223161479595      -0.567366869953700       0.151219232689503     
  0.357794277051897      -0.273694228136870       0.468354176781172     
 -6.707906493536946E-002  0.220895700003264       0.108285648443488     
 -0.127380235217389       0.178752695933866       0.188928202281325     
 -0.239272377057891      -0.300000137921602      -0.188899702569141     
  2.990020235739873E-002  0.855328319140264       0.216174149476692     
 -0.139073392143328       9.145863411978242E-003 -0.342305883688687     
  0.332460749730266       0.214683938277348      -0.172887840634841     
  0.394129251608003       -1.03175046238738       0.319767321363802     
 -0.530892256359275      -0.359260973581281      -0.154996662468583     
 -1.100482953114680E-002 -0.199500610639745      -0.458935519830127     
 -0.521400793626575       0.809951491111108       3.797317794027477E-003
  0.277238410174765      -0.544092174639169      -0.399325783210900     
  9.773310688345976E-003 -0.477700227821636      -0.269782999521129     
  0.462590265089577      -0.132555363911837      -0.482710479498081     
 -0.984010512391341      -0.347217514432896      -0.163080487584342     
  8.506041912552408E-002  0.377056385779693       -1.12694065307149     
  0.240084109180143       3.267468082982809E-002  0.357715933192533     
 -9.181972035555935E-002   1.39320112277199       0.229667697451918     
   1.00913000868330      -4.573465492344505E-002  0.608428080255236     
 -0.365795154450304       0.542303089505874      -0.344288373475337     
  0.260801623065242      -6.676757695154860E-002  0.148272911662070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4393632821483       -6.02090705912052        4.20025616392611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7137989642955      -0.805476891162108        15.0963074128661     
**************************************************
     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
--------------------------------------------------
  3.846606144701951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80866269841598       9.688754763079145E-002  0.130552687045840     
  4.940748086653979E-002   7.86235416062631       3.590749512963505E-002
 -3.998857519419757E-002 -4.355444577204703E-002   7.69698106963409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73934935933823        2.95738649526556        2.18109020550870     
   4.03946014819984        2.83230785652436        2.05599700901413     
   7.80515721552860        6.81990663960901        2.08455147051197     
   7.58301392261075        2.71964859511870        6.13305225737463     
   3.76005528795851        6.75453807323694        2.04418870392460     
   3.49977129529404        2.80458997321834        5.86448739351194     
   7.32587828695561        6.69195848923289        5.94904448386873     
   3.49682485402621        6.40846346492953        5.77177754376818     
   1.69442090534975        4.75170754109755        3.93440230587760     
   5.64907419026069        4.83162390536883        4.07110032558742     
   1.73696033148726       0.752370500103797        3.93971438473227     
   5.59977820662593       0.854810724905440        4.03514955328662     
   1.80452361737320        4.68844599084703       0.137051522047008     
   5.67765124305079        4.81032995940273       0.154603857917305     
   1.71542030253043       0.874263721785403       0.114412532537952     
   5.62354514800981       0.874684051492316       0.179869974795030     
   1.98513872201910        4.55849716960998        2.08009773523175     
   1.37368112193702        2.73402897019244        4.16807856311563     
   7.57635323649258        5.25046909251806        3.85747108822992     
   5.47885851076188        5.02411863078978        2.09957031636724     
   6.02249450648825        2.80811889051988        3.72504668751074     
   3.74860098376561        4.50485367281042        4.20350929134398     
   1.56418805963922       0.900477156326138        2.03326928818196     
   2.05307599658416        6.65929912170910        3.75135463347816     
   7.68625153292505       0.599113482520971        4.34971214692741     
   5.74691791801551       0.487096159590790        2.03661121132048     
   5.37221898036358        6.70012820066508        4.49209411063428     
   3.73408931490084       0.995883969482128        3.77166924330123     
   1.58375405827023        4.78847010576605        5.95395755831277     
   1.41251638323425        2.74584972437208        7.63093322409057     
   7.69299954159041        4.94109904935496       0.490135544723927     
   6.02442749016930        4.55104435450465        6.01299742609402     
   5.89003025640163        2.88864460762825       0.555344207952611     
   3.68014349443013        4.49242825740519        7.61840975313754     
   2.14906344400996       0.633114027251443        5.83922428610283     
   1.95718439719188        6.71392968610318       0.332340409816160     
   7.56014143781343       0.570925867459547        7.69596630535849     
   5.36798874521812        1.11693651094508        5.89945202483474     
   5.36597034887401        6.68561050323372        7.55299871613406     
   3.54533065082260        1.14381882274382       0.562631942358208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.879288171382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.560863368880265       0.138625166574174      -6.447231942329048E-003
 -0.851098823624112       0.233760002389971       0.698175466418118     
 -0.113424251476292       0.231809238502059      -9.035459409254215E-002
 -0.600367616766069      -0.343670683870919      -0.855460978096649     
  4.542353761301028E-002  0.652627730866038      -0.766746479664815     
 -9.154048038888256E-002  -1.45550154101223       9.629658710880341E-002
  0.614252891521446      -6.340143726367663E-002  0.491108453284156     
 -4.025459871584235E-002   1.51731141114553        1.92767051535916     
  0.340969341429407      -0.989601681394439       0.501226468328170     
   1.02013593849291      -0.941176201377391      -0.565469197126755     
  0.637440141946028       0.718310364263772       0.139947964659831     
  0.840784053752468      -0.463102416182970      -3.924554825321504E-002
 -0.368630934284071        1.07964295859208       0.672226395493525     
  0.407337925355573      -6.495442853253636E-002  0.967209505350890     
  0.824179359984000       -1.38451332094802      -9.955555777608684E-003
 -0.422210059230770      -0.474750247872753      -0.587193439737052     
  0.142954692902182      -0.320426381307344      -0.240301107693649     
  0.477801235643588       0.584445844574918      -7.849346902085703E-002
  4.481454748494902E-002 -0.428312555095631       2.175208295356535E-003
 -0.375065871010395       0.407823627912922       0.221912793883236     
 -0.808929535017042       0.278944331572150       0.322170317573839     
 -0.410098867512418      -0.402196881330500       2.245386755124451E-002
  -1.23559143711547       0.377162366150302       0.159937360921936     
 -4.193375395485142E-002 -0.167130382607758       0.220723000519311     
  -1.29573680369178      -0.120280273909833      -0.141068099022515     
  0.468268024332429       3.146033050022599E-002  0.949378036177922     
  0.290144917653728       0.587311741627556       -1.04740895899779     
 -0.541584684705908       0.455072079972476      -0.637145425618825     
 -0.498251659900930       0.404100285239223       -1.52977124889301     
  0.371594890892311      -0.409230084075670      -7.817178902436316E-002
 -0.668528075893316       0.505825112433273       6.343238101149876E-002
 -0.665252120510188      -0.407933911459285      -0.677396665917057     
  0.245263998026464      -0.981802306062651      -0.487333502688945     
  0.413287595623953      -0.328995006984135      -8.100024682309186E-002
 -0.709306436110249       0.257205299931795       0.796335678948582     
  0.370166502662255      -0.193536870554422       7.805136995976751E-002
 -0.676302599620193       0.353958902984510      -0.312485550088819     
  0.485180428005266       0.766265513392056       0.989034018695939     
 -6.247491225022548E-002  0.622857456046105       4.749706208084083E-002
   1.87443722488569      -0.257755998179050       -1.13254036436237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7642258683068       0.672950389305374        15.1351280981593     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.35544168925686       -4.05166693728316       -7.39870258072074     
**************************************************
     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
--------------------------------------------------
  3.879857265871006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90060867136566      -5.333600255933477E-002  0.104130578251002     
  4.883993857417320E-002   7.79463998938153       6.312378336063768E-002
 -4.019663044655569E-002 -4.378105377593677E-002   7.73702744117048     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.225528335135318E-002   2.50746855827088        2.00070375200879     
   4.03746957887022        2.58819555424837        1.85367845693610     
  0.162072138611008        6.47061184493737        2.01002548301856     
   7.78631832598609        2.36677668999875        6.00346066198837     
   4.10072984772289        6.50804861130108        1.96071742892803     
   3.87323738367866        2.29081386526850        5.83709959638434     
   7.73873040218111        6.14271663047248        5.89753408989485     
   3.90027659346309        6.30174395428582        6.04436501669350     
   1.97229055544702        4.41615285674032        3.88196823713580     
   5.91400092608831        4.42490500782322        3.93621039897593     
   1.88109253150906       0.519877816661008        3.87478263660332     
   5.93819062577007       0.374094593451105        3.86887583786608     
   1.94536810103750        4.36145796187896        7.69922341435889     
   5.83117229576883        4.40704545740095        7.80145809523496     
   1.98739442532499       0.459028733191162        7.69494876122068     
   5.95886673358692       0.427912459994981        7.76608231744035     
   2.20637340912103        4.19363816109830        1.82547079231166     
   1.62140283755717        2.46649902504548        4.09907864801000     
   7.84548579949334        4.79241593084908        3.68696110364490     
   5.54826981394828        4.69647942585982        1.96374018842410     
   6.21034368695431        2.39354657061718        3.86017589619524     
   3.87627741021993        4.19820698342244        4.15284371479496     
   1.65155679604207       0.676678249841502        1.87854224038265     
   2.24773944060389        6.33336500326949        3.65972322026224     
  4.651862966244517E-002  0.246529126303877        4.03593584789957     
   6.15073351229422       0.361974866760095        1.97434130798838     
   5.54346123440191        6.33355969194946        4.08993062440102     
   3.85131568416079       0.788342357654659        3.28550195640589     
   1.78945419793075        4.67897504497334        5.82087335534291     
   1.72741806298153        2.40416569425369        7.49677715600976     
   7.83694288631892        4.64763774035419       0.286128096345745     
   6.36306441278748        4.15351477611311        5.76715441636765     
   6.08044804424085        2.48932540120730        7.82985377517719     
   3.94925161962961        4.20674494839785        7.36694219143243     
   2.34419299875570       0.396255286204704        5.78565618962108     
   2.31844670328248        6.32572252834405       0.211237644592062     
  5.800010134642280E-002  5.966524889067702E-002   7.40823052148402     
   5.64738837876465       0.541528178807542        5.81830665488897     
   5.56864497974401        6.30861445533445        7.63302689452006     
   4.06597483307813       0.912949593410796       0.209930889348448     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.605452490032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.195265597903089       0.593196288616497      -0.102942373110736     
  0.240502155986825       0.331521162278439       0.677310452483475     
  0.532457606924217      -7.011496991988109E-002 -0.961810001694785     
  0.243820101556941      -0.811590870581564      -0.493520187976960     
  -1.21216459452591       0.389160024752005       0.674468246890388     
  0.180612874632048       0.751353823771227      -0.832101159146366     
  0.445044156813114       0.215246048605159       2.270521669705209E-002
 -0.749307248008489      -0.649481008119133       -1.75984324129435     
  0.125654656582240       0.485066291431764      -0.112254351570771     
 -0.755130546609921      -0.606191820420832      -0.587277887918290     
   1.94993411034435      -0.397474996622023      -0.917230807534313     
 -0.794768182451906        1.72002551749521       0.299317614441783     
 -0.129116161021142       0.294785163570355      -0.145661901634404     
   1.28479740188906      -0.415260340901350      -0.348043809698229     
 -0.311149314904039      -0.160174073472945       0.120636573739196     
 -0.277769672549196       0.705282841462479      -0.105629298110339     
 -0.361427540098221      -0.390064338658692        1.32229206577124     
 -7.110629541158910E-002  0.174939974336098      -0.273857416763251     
  0.259191952526829      -0.834387399104068      -2.676289898400137E-002
  0.573002034049603      -0.963884924460472       0.330166588328738     
  0.187645368271285       0.174736324271621      -0.755008469784001     
   1.01193710474567      -0.655725248865464       0.222285598586113     
 -0.401920839037782       0.232457122908144      -0.189927453052145     
 -9.444317725070606E-002  0.555968144222260      -6.239966300987865E-002
  -1.30463778645715      -0.178306022826978       0.385203869011500     
  0.729204691611370      -0.288365276592474      -0.533479918688057     
  0.499444631034813      -0.125127393664921       0.191707607245088     
  0.460662668454347      -0.159120745091155        1.48760891148155     
 -0.765820573185994      -0.241161647370589      -0.491779880667643     
 -0.156601907271334       0.174326258221258       7.563225314464680E-002
  0.464413076780460      -8.078596590668119E-002  0.305522337083604     
  -1.09284446447410       0.942481788565821        1.00150424586856     
  0.497653131674256       -1.02331226290607       0.748617646848177     
 -0.337116136248963      -0.581867433454062       0.319428997118325     
 -0.109599239828939      -0.379403935025143       0.152539432508609     
  0.217669448245525       0.783616961916931       0.332224478718517     
 -0.952303906343084       0.828709695347757       0.193079974085553     
  0.276681474293062       0.172416810347345      -5.008540384204237E-002
  0.562782806225301       0.430256328323267       0.123758495886001     
 -0.669394164894013      -0.942187440289237      -0.235517464946698     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4034285232909        6.37029907627997       -5.21520808563651     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.98680242609325       -12.6536969688353        3.05916891510940     
**************************************************
     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
--------------------------------------------------
  3.879857265871006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89078415687903      -4.287660525934569E-003  7.352506216689085E-003
  4.871104454969818E-002   7.82667914367173       0.127272292773437     
 -4.034975527139780E-002 -4.394783308341647E-002   7.76650083131554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.206579739264559        2.49368508455373        2.02899221653746     
   4.09675305637197        2.63859630294808        1.86560905355242     
  6.033424824119216E-002   6.55332069405050        1.94976885656927     
   7.83696598664912        2.36294020288231        5.94299255052342     
   4.08822777890444        6.54263662554493        2.00666804975853     
   3.92473918787658        2.34243059442350        5.67995830843166     
   7.73873471833215        6.25104285439086        5.89688230771691     
   3.80074429494923        6.30735398999401        5.97600897591295     
   1.96602723390787        4.44517316536958        3.87580905191910     
   5.88513393060808        4.46215986329026        3.90211570741433     
   2.01341955048164       0.499552634967208        3.80459804077081     
   5.83551727799244       0.647490277377488        3.87779426223723     
   1.90048063344759        4.42973550745447        7.77965650003552     
   5.91300258394318        4.36374164751949        7.79754105982564     
   1.90065389279109       0.427493717496202        7.72747872736817     
   5.89182291758631       0.489622608892835        7.69915433060077     
   1.97926010434347        3.96214025148705        1.99401354168414     
   1.60125011465663        2.49248752295990        4.12467288163252     
  2.970344851183158E-002   4.71243235920959        3.82193979717816     
   5.71505820848728        4.53853743348316        1.93830671159143     
   6.20871132212855        2.53794656216097        3.62064484541427     
   3.91252666237704        3.83707665555025        3.97406426908409     
   1.59142588411020       0.703811377403100        1.88313085858804     
   2.32112539543255        6.40848847038781        3.62366910472077     
   7.71916775512577       0.338256354860939        4.29982494476258     
   6.21871176480857       0.230326204162521        1.92336304216245     
   5.58147803692206        6.37315761746999        4.22642440714949     
   3.91263496894140       0.771832408603961        3.62966192402900     
   1.81469028096296        4.83523878462166        5.84256178070999     
   1.75810525075320        2.46194733491223        7.34300342425119     
  6.856505245098371E-002   4.63409522264457       0.249278549984947     
   5.94134067177730        4.27190805664712        5.95534272802915     
   6.26322538680187        2.40695850866543       0.276940135101400     
   3.82678615141055        4.09381571537287        7.62416287923575     
   2.22829511172332       0.252300545781394        5.75110282231787     
   2.22216745834867        6.32376714871091       0.526387341215540     
 -2.611721071818505E-002  0.281671051283102        7.51248003676066     
   5.56561585797807       0.797135787349642        5.84163194837635     
   5.73251865303122        6.32963756081115        7.65607017646072     
   3.86991372522719       0.569416673955512       0.208883690146800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.623359920086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.67524197917843        1.04834126099869      -0.387157621841050     
 -6.341871005484817E-002 -0.496675978947411      -0.312453635907447     
  0.695139869265434       -1.42792459072182       0.509389094808678     
 -0.221054568902459      -0.152989028269385      -0.544889991960496     
  0.301275479936402       0.249753551863314      -0.170914384048729     
  -1.52281502698918       0.609044167125154        1.24769546374137     
 -0.318491527696765       0.282174116199946      -0.493499351893953     
  0.618010100509652      -0.355547805865569       6.890306303054938E-002
 -0.183598509138366      -0.611499606737677       0.304383736002623     
  0.174818134030618      -0.915141064421486       0.185665956579768     
  -1.24155753035332      -5.666108530340214E-002   1.04392519166730     
   1.01962580008540       -1.43339412673020      -0.116762750932020     
  0.401178267269642      -0.993105748643408       0.396584889716438     
 -0.127877208492716       4.070533260175778E-002  0.644435807277202     
  0.359293866075749       0.743971183143139      -0.438760588930588     
 -0.366651350386858      -0.283798590985320       0.863298856321899     
   1.23621317152633       0.645256395826053      -0.228984328670382     
  0.284683199605429      -0.934052986760619       0.213505404638068     
 -0.630848762234738       0.738068593812138      -0.139769574754354     
 -0.136139719706989       0.841318355619266       0.619428466541648     
 -0.266525792067453      -0.290188568406114       0.410419268778539     
  2.947792051452085E-002   1.65550895657197      -0.271441677893686     
  0.798186200213420      -0.381214140350482       0.113867775227678     
 -0.189374388659714      -1.438686109024884E-002  0.149785767119122     
  0.759102376959386      -0.206404514648149      -0.449827103962995     
 -0.944543637592944       0.598945120733429       0.172501900545827     
 -0.169226153593726       8.090546152971077E-002 -0.190022813164448     
  0.229854771921263       0.316866303803119      -0.659905039077065     
  0.183239822345352       0.154824629695121      -0.109186998522645     
  3.022972830580273E-002 -0.385095754687966       0.305803261707079     
 -0.903286699418554       0.370332123099926      -0.403309681826370     
  0.693076837621971      -0.624637201166359       -1.47865364964248     
 -0.494444187581627       0.413191391228815      -0.154048357464722     
  0.758558098379586       0.357035574910186       0.101521623955633     
 -7.211219554041341E-002 -7.225756276959014E-002  0.270148458704679     
 -0.223917178787928       0.440699305516570      -0.448777993779795     
 -0.141414743822674      -0.593345171658177      -0.499331284200958     
  0.409415222735729      -0.335899475369294      -0.313871626299978     
  2.037760663116603E-002  0.408172860080004      -0.163230326504178     
  0.884954852591908       0.565887845541923       0.360199723285051     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4691139988515       -11.7496040921018       -17.8407397131306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.99258269864183       -21.1752332335408        10.3614135700685     
**************************************************
     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
--------------------------------------------------
  3.879857265871006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81772351934211      -2.754399860948889E-002 -0.130444881704655     
  4.850186644497161E-002   7.79257925152821       0.126126657182319     
 -4.055738077790761E-002 -4.417397302017207E-002   7.80646448556903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.102226880825078        2.59567662196200        2.02083018063092     
   4.17185664450006        2.53798944929511        1.85371344728853     
  7.730669411599614E-002   6.36177354839416        1.88698041313263     
   7.76449240275372        2.18513834287629        5.67449594889128     
   4.02712193129504        6.47580002743611        2.01579265051352     
   3.73595662854154        2.47188262217786        5.63913495127903     
   7.64216574440934        6.26668230852061        5.77137262459411     
   3.76282184009235        6.11722670656528        5.79556647529108     
   1.92291384416085        4.39504950657698        3.88959890718749     
   5.96947654024817        4.37442099882151        3.86319589663942     
   1.90590495273281       0.486870065079985        3.86315447013794     
   5.87929669458537       0.382224051039055        3.81264098200878     
   1.99883566884779        4.36877074581710        7.83367641504836     
   5.88141539732199        4.39149418801024        7.70591292087588     
   2.00646301139212       0.470498416456633       1.786293585497231E-002
   5.84823801492319       0.507809450519208        7.66762047080869     
   2.07049227457298        4.15600119396517        1.99730100277389     
   1.73179048565705        2.38769800089222        4.14805079506950     
   7.79000347647134        4.59182867539959        3.63901421687909     
   5.79920419289458        4.88341163312966        1.84899282216096     
   6.20355465414556        2.43069282991649        3.48987646783940     
   4.02194638959519        4.29155316433020        4.15722917244678     
   1.61049408960106       0.773542093808925        1.93531793660556     
   2.19019643334748        6.35967611876902        3.74221703255964     
   7.69438455845215       0.113656503069310        3.76885663901231     
   5.94995439713727       8.874635643371358E-003   1.80202568716689     
   5.69070321246175        6.20729707855276        4.31111265927522     
   3.89332516316986       0.665530709481548        3.67441556797635     
   1.89677288047790        4.40010087501552        5.85205512618819     
   1.76125019920646        2.39372482357292        7.45936530594547     
  3.613900547411110E-002   4.51607901411821       0.202921993374680     
   6.07090898820723        3.78403401937917        5.83304283035056     
   6.05981556626570        2.43756951192171       0.478842687730716     
   3.91629305227225        4.17823486094663        7.63476115426744     
   2.10261055621215       0.274244755393357        5.74683414427281     
   2.20253311384768        6.29624800442557       0.315592056826772     
  2.377435061025839E-002  0.190469587841448        7.69141908075588     
   5.73355440847672       0.740309958010526        5.77813455057926     
   5.65360273438221        6.21558735385185        7.26922780133272     
   3.94341238357500       0.935419632678134       8.746070368222282E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.443006286579     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.388547111077513      -7.703539032258501E-002 -0.825915938984982     
 -0.632009793304946      -2.889341223027405E-002  0.104378810728878     
  0.374059310850563       6.396371714818611E-002  0.662890393454427     
  0.449796988830126       0.358437824322554       0.790144188633652     
 -0.256253185659612      -0.171912349019061      -0.181869321384151     
  0.130865431957589       -1.05509373880880        1.37561225528165     
  0.438752040012154      -0.468382127261845       0.221559848682753     
  7.617108336107808E-002  0.876125453592289       0.643816001039955     
  0.587510405892446      -8.288036758183630E-002  0.391130141115858     
 -0.978101981139983      -0.686206264722816       6.964892051734597E-002
 -6.394317877840536E-002 -0.550937299062032      -0.744347071749688     
  -1.08027860573974       0.657703725653422      -0.222089897879863     
 -0.756956473371548       -1.12209335901648      -0.140152707699706     
 -3.732643663997813E-003  -1.76307867528513       0.403633999298343     
 -0.174177111092724        1.48712631289605      -0.673536663133503     
 -0.771660100715619      -0.350893431126669       0.529347143389851     
  0.733194022965302      -3.302367385002541E-002  2.900360215390566E-002
 -0.285404795512029       0.413273501277547      -0.431315952223601     
   1.12829943676788       0.113486361131320       0.145794356182209     
 -0.487167753039025      -0.601408416467690       0.175987666444204     
 -0.824232754232266      -0.317455181155670      -8.890560160030540E-003
 -0.846108211132487      -0.589155899847944      -0.981782558652821     
   1.01112785210978      -0.692475460242279      -0.227533244198737     
  6.471624256438178E-002 -0.314323749184571      -0.273115174449915     
   1.27662823165905       0.132814800822001       0.838734327146713     
 -0.281696763743210       0.326089677217531      -1.626732513495587E-002
  2.737107341838120E-003  0.994644845971161      -1.473150480301060E-002
  0.487877781810971       0.300908419301475      -0.430177749093647     
 -0.389377643261886        1.21574110265019      -0.496661328214851     
 -0.104444180949873      -4.526703027003821E-002  0.317181564863530     
  0.298517718868165       0.730330017407571      -0.124532977332422     
 -0.120143086402213        1.03603339932254      -7.367574124133977E-002
  0.266433958563206      -9.450850490219349E-002 -0.694421086673698     
  8.881609233247575E-002 -0.262046040589055      -4.935572822547215E-002
 -1.123366297247236E-002 -0.579599643953107       0.979901743233876     
  0.217182856702211       0.686226425530751       7.053185775437033E-002
 -0.749097261995470      -0.214254539775847      -0.879516472866258     
  0.315651362515925       0.227055223245247      -0.606640170732799     
  0.380901782987457        1.46823312973218       0.113102242461059     
  9.871222196569140E-002 -0.993704482230811       0.236096877510765     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.31416906852330      -0.154540385769717       -16.0897615288060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.94791589903180       -12.6161839000555        23.2695018852839     
**************************************************
     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
--------------------------------------------------
  3.879857265871006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80416508815753      -4.513945589183712E-002 -0.135053995809975     
  4.849965611044645E-002   7.78082375743281       0.112184112999362     
 -4.048605299849731E-002 -4.409628478339117E-002   7.79273535004462     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.269402069150787E-002   2.62953378746055        1.97572917166159     
   4.16050117415571        2.48419226998166        1.86550581791150     
  0.109464965451133        6.28715813755936        1.88146942809849     
   7.74720907999871        2.14554173751772        5.65688129114726     
   3.99745467127278        6.43783058821589        2.01154049800082     
   3.70314951402104        2.47157853212689        5.69084952726236     
   7.64626708053642        6.22218039169101        5.74953420175090     
   3.76982801201489        6.08592215231356        5.78376265642182     
   1.93733362486644        4.44681779490977        3.87704239456424     
   5.99529373640447        4.41075953267712        3.87975044038295     
   1.91385511008498       0.476198546623004        3.80145297381558     
   5.81247505711998       0.366465527594642        3.73183224983317     
   1.95413182834459        4.34308530381184        7.77197534339178     
   5.85317624046048        4.36453445390966        7.65141881565816     
   2.01025879485193       0.522234792269636       1.843940407002728E-002
   5.88155953779963       0.446465399765463        7.61105774264544     
   2.18633054775821        4.23505394316773        1.93047493813061     
   1.66123069162986        2.40181907125277        4.00014035497002     
  6.065599981764123E-002   4.58210379737132        3.77971712778823     
   5.67331060520012        4.81522917308408        1.83672658133844     
   6.08404736335504        2.33742918674161        3.50465215056624     
   3.94721305147326        4.09215493087218        4.13751752527375     
   1.76022887087555       0.606171100366087        1.91616266000015     
   2.25017799765154        6.25469800570198        3.69322607332457     
 -1.879338190691966E-002  0.121642105852882        4.10987672597080     
   5.93911432909026        7.72617492055692        1.91099407503834     
   5.75627804376513        6.20347628036441        4.34534575459174     
   3.89727255158539       0.555135754092715        3.63413180414231     
   1.80846973269384        4.42699240396769        5.79031992649758     
   1.68848105281044        2.34211271519655        7.41433814737328     
  2.785340304920343E-002   4.54551885719568       0.250064840782082     
   6.10563827177800        3.92957684709625        5.74670548371972     
   6.13901150972586        2.42270782331524       0.397240844467298     
   3.91764953392375        4.14492038371999        7.54277884156452     
   2.05325109362590       0.286428638974041        5.77631732333845     
   2.44654546652556        6.35016312960292       0.383806309008270     
  1.912275261939826E-003  0.128774423913057        7.64603911882130     
   5.70825382016996       0.765974096984556        5.69657822736412     
   5.64164011479933        6.32343961401032        7.15079108058878     
   4.05050751378013       0.861475004572719       3.569985063818917E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.516059599940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.657962636686936      -0.535863586844277       6.009853605411832E-002
 -0.105254549277104       0.157982134824158       5.559925422719712E-002
  0.274703195636006       0.889337773897627       0.876134463218073     
 -3.029640273567331E-002  0.150191082966685      -8.470066559323909E-002
 -0.248209481887531      -0.300274770092210      -0.237213262708533     
  0.306963466159385       -1.84788030716426       0.659073730943279     
  0.529317092360640      -0.183876076522272       0.321343917760816     
  2.407692947904004E-002   1.19463335701137       0.540676953047451     
   1.10501106362102       -1.93880015159169      -0.143004203773919     
  -1.47348427388085       -1.58715028872457      -0.641638284084889     
  7.785540430338761E-002 -0.713964038617565       0.385168975447214     
  0.844185068172627       0.219619255836339        1.00303421332431     
  0.554300960109163      -0.222937523412139       0.155832868840871     
 -0.224405220178287      -0.484184674348087       0.239941057417058     
  0.484906300173438      -0.534962974657717      -0.783739894963254     
 -0.928792382817181      -0.116379177684801       0.284280269267646     
 -0.157596924328167      -0.563186795231203      -0.119078869383540     
  0.116433963014197       0.163914348814224       8.524383888801301E-002
 -0.822002426958326       0.205894584378153      -0.706838184398397     
  0.750803535968217      -0.837087836103626       0.179655205639752     
  0.112776498526671       0.624514523133397      -0.822378388204145     
  0.258086687834420       0.774099430455265      -0.798882397350000     
 -0.212272604134880       0.610165339089344      -0.382141042604945     
 -0.214216388729128       0.999525246231292       0.382656417265442     
 -0.242409722094693       0.488693555637936      -0.627175556427115     
   1.12965289421441       0.720558702339375       9.732182682175884E-002
 -0.830282408513982       0.614552860087361      -0.938470420482060     
 -0.130720118324913       0.622178426971797      -0.227491767198605     
 -0.292670684861199       0.838797907239055       0.744015301848247     
  3.940944284442722E-002  0.888566718280845       0.769912467018620     
  0.306913530367884       0.578897930157307      -0.175128507067135     
  0.116109034769656       0.124252656357370       0.723178265208997     
 -0.213263847466279       9.996956224443623E-002 -0.409660483719892     
 -0.101003639874101      -0.398840542689005      -0.209489414921984     
  0.414975938317780      -0.424921595790186       0.217953619174376     
  -1.21978198623923      -0.170835817543884       -1.39995053093635     
 -0.185675999036810      -5.583044892714056E-003 -0.193377537820906     
  0.245004571831411       0.535257765070941      -0.273939627239931     
  0.449772924994665      -0.633424416512121       0.970658371229928     
  -1.17603143257439      -9.506164450448374E-004  0.421091790913806     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5124922210451        11.1764381237755       -2.24221912491220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.69194043811438       -10.7484849638104        32.8265677223297     
**************************************************
     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
--------------------------------------------------
  3.879857265871006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79836154564381       3.913150636750537E-003  0.114401542875677     
  4.991786100354893E-002   7.86520409894355      -5.952577932767920E-002
 -4.025660084207459E-002 -4.384637186554535E-002   7.74857051305930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.899809512300405E-002   2.59429678407092        1.83122350017994     
   3.96325765646757        2.42092174132158        1.97597971021785     
  0.200567219991227        6.54024624000030        1.88297886737015     
   7.70381738984329        2.27590112939454        5.82972779375856     
   4.10103805063994        6.44303652058708        1.80414016640037     
   3.85914565977240        2.29297804835022        5.66615081861621     
   7.76853248234964        6.21650866140719        5.81421131946612     
   4.02279913977295        6.17431235175559        5.74010247448719     
   1.99643424413155        4.30107956455146        3.88686530149357     
   5.87345949790731        4.34846887312517        3.86222486183285     
   2.05980083670319       0.372565557865972        3.88427275728634     
   5.85478695087690       0.400235538055677        3.89754402995390     
   1.97993647295232        4.38811362200745        7.67463044753569     
   5.90540923735093        4.28100848959317        7.76224881056857     
   2.02472773164217       0.333956303010962        7.67960251417792     
   5.85749384187005       0.385336279780321        7.72308493945356     
   2.12166700205214        4.01223046675313        1.90271097520370     
   1.92726894548247        2.34182724352669        4.28560271732420     
  5.298353819579626E-002   4.47676750703691        3.56430879428735     
   5.62939472133890        4.18649908782986        1.97374102990924     
   6.10996392646013        2.25291414168232        3.77010180366966     
   3.88719852507238        3.96546460712430        4.17334189927936     
   1.73435625660054       0.698861410914161        1.91473469992670     
   2.22862174791124        6.26379854455240        3.49441772895886     
  5.182113293357509E-002  5.768487904356644E-002   4.06503587616359     
   6.00581092055283       0.207208381808602        2.00624088045422     
   5.69677168837755        6.24220982600461        3.99362575427925     
   3.86200074294472       0.682004551484661        3.64568795715691     
   1.86502302871126        4.65863149866630        5.78486621614629     
   1.67113723258287        2.35980463721254        7.52613839341106     
   7.78817391423809        4.54468227554535       0.454572456329811     
   6.26713998441866        4.21527121023382        5.78540821532309     
   5.94437486599710        2.31933936804521       0.203236845669342     
   3.94300971049975        4.32233992259470        7.57742917921547     
   2.29395583511373       0.122069859727266        5.76339137627215     
   2.17246237094559        6.34220162838287       0.268728754692662     
  8.830760367128468E-002  0.199822778742928        7.48152099416832     
   5.71242897694679       0.438143341510317        5.80499064419778     
   5.75867180466206        6.27084632423535        7.56529785894856     
   3.97910948847193       0.610767350781797       0.246462407264681     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.992008665540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.438184862361439      -0.277430944181716      -0.212124166205912     
 -0.209090182244840      -1.917504408303161E-002 -0.764844412169063     
  0.455190237556357      -0.423513729531444       0.159142385343068     
  0.768301448076252      -0.660497679153785       0.278840598374855     
 -0.359507449932746      -0.257677237441636      -6.386646953904407E-002
 -0.142596045758898      -0.633961018789918        1.50802123165744     
  8.565009006760504E-002  0.472800161772745       4.697888988755896E-002
 -0.586747241813447      -0.143331780762714       0.408413481299239     
 -0.290402494989630       0.426922988445136      -0.758462877677758     
  0.385797543309599       -1.08217908043103       6.367254665874132E-002
  -1.89053844581174      -0.338642599102810      -0.404671919565038     
  0.728590249391659      -0.994595893099182       9.318566702532496E-002
 -0.206041992907283      -0.920306525235303        1.41063867690212     
 -0.426339923139222      -2.011513978445373E-002  0.176927849488063     
 -0.734651220078438        1.17277681554016       0.321871935202419     
  0.118722829385091      -0.413466588599606       0.696670945748112     
  0.579246594779383      -3.490742456254723E-002  0.412754980014448     
  -1.22601565246227      -8.652103903411312E-003 -0.346850688151203     
 -0.120740398735027       0.179303647274108      -6.397063885943866E-002
 -0.469697413387843        1.15285884265501       7.577359692196232E-002
  9.676976256493633E-002   1.23776342313066       0.385555742281855     
   1.33155019030105        1.11748035793418      -0.447847460832724     
  5.019118437487334E-002 -0.170249894003903       8.216267671435015E-002
  0.600091352496945       0.246859577406039      -6.218364154706624E-002
 -0.130608169376043       0.349613213073332       0.110842806752072     
  0.348295811441814      -0.136520808105228      -0.511014981177462     
 -0.428220849507548       0.301777703702478      -0.313930163817268     
   1.66982577228521      -0.218404273745928      -0.101965546288528     
 -0.455151871983770       0.177589172716794      -0.169461578770776     
  0.374297131722025       0.361877257026685      -0.873191081564586     
  0.522782372906797       2.790272922604999E-002 -0.851080078000607     
 -0.506809230027326      -9.808055952495254E-002  0.532792622983947     
  0.618044996086428       0.832640680812903      -0.417566741212759     
  0.210393153316280      -0.488058171901571      -0.596107955512012     
  0.298066714292044      -0.340079187857071       0.663019327151340     
  7.787024668834779E-002 -0.211142541970910       1.719996070345774E-002
 -0.890939361428885      -0.430063478652412      -0.347329913987610     
 -0.472765282046953       0.475185814799925       3.729191747448265E-002
 -3.577035241691179E-002  5.045045368497829E-002 -0.118244950655443     
 -0.179515408423462      -0.257315222136511      -5.606383942709126E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.42160414638921       -11.5721990295609       -14.9444083577658     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.24269135697622       -4.30801188682473       -2.30724675255136     
**************************************************
     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
--------------------------------------------------
  3.887972702506823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75701262952692       7.961926545568909E-002  0.155615016289344     
  5.030196925171056E-002   7.83308709867194      -0.173232778544185     
 -4.057283015328250E-002 -4.419080005080798E-002   7.80943817364139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.205781577295247        2.55380223644228        1.83883824196799     
   4.09842422886351        2.41343808236094        2.02821251853236     
  0.217364206905425        6.38055205485833        1.80001284577399     
 -1.332620161355194E-002   2.00333655310944        5.70834422223947     
   4.08190446561333        6.32826990459955        1.74160975827486     
   3.70927959913884        2.17930608919427        5.79487055831507     
  8.633795423781676E-002   6.03869590154314        5.82713869770428     
   3.95383410758181        6.01944004707124        5.67301439106802     
   2.07595782449018        4.24612171979090        3.88213514520368     
   5.98411053925613        4.27787587654996        3.91773464299948     
   2.01996434432725       0.310885359974751        3.85814590228336     
   5.89919866375676       0.388012968322509        3.92607021406369     
   1.99921580993529        4.24520457053000        7.73096595989304     
   5.87353365449585        4.27705470683208        7.81913235204239     
   2.09665270961840       0.362533610636606        7.80166411885095     
   5.85829718061917       0.327496161253093        7.89591588894780     
   2.36467671572505        3.87046720297489        1.80372268772653     
   2.11224667320293        2.27203772807274        4.15595694933312     
  8.302866039102402E-002   4.23239616837452        3.54605552912572     
   5.57063941570204        4.57274453441569        1.91826078691250     
   6.12081731665222        2.33825788224188        3.59135200085307     
   3.95890582794269        4.17255560776004        4.21781048190678     
   1.70596224377767       0.567241447400285        1.99234037994898     
   2.32062043232778        6.17088937609566        3.46407885287218     
  2.708821688164769E-002  0.103014508668720        4.12098539636897     
   6.03241729511693        7.65110843179889        1.89991960035461     
   5.75263723300205        6.21507407488978        4.08616651878217     
   3.89676054511817       0.358473003314282        3.57735869267131     
   1.75800697888548        4.40019946543916        5.82049604476462     
   1.92819673112483        2.22501282454500        7.41665602677724     
  3.739601999933868E-002   4.53896617431034       0.153858726303964     
   6.18560392414110        3.93064152239389        5.82018966392450     
   5.93799474892558        2.34710963643103       0.398160604304185     
   3.86436427715273        4.07483236994884        7.45188781610996     
   2.19286156065363       1.466969516538245E-002   5.83074896869890     
   2.19201774993656        6.24883158632624       0.153768273640713     
  3.870940398293134E-002  0.227757474751655        7.42622216534332     
   5.64074878640795       0.633180008354976        5.82143242982384     
   5.76517279093993        6.25371233147723        7.47434899789760     
   4.00394170308871       0.616053967617088       0.348348783079201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.768682215370     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.801655240593496E-002 -0.580733400221459      -0.557962657090124     
  0.302829376486861      -0.594572381001234      -0.159413079812066     
  0.518281161804447      -0.511274281552441       0.556611368234681     
  4.201899638835063E-002  0.260144526094368       0.251850737818315     
 -0.740525187060441       2.226068843987335E-002  0.470470672615777     
   1.59105849112742       0.367424673943137       0.605844145666849     
 -0.624889248393110       0.698344139618624      -0.717692065041241     
  4.294955360156868E-002  0.598362204038646       0.214035313440049     
 -0.310799786956856       3.058415799027353E-002 -0.817978192262120     
  -1.33554835667557       0.243375043615109      -0.154626855322527     
  0.184886305727881      -0.636441621703076       0.309599032839367     
 -0.769956931366076       -1.05689926967295       0.421525669464642     
  0.281930656214520      -0.567296911258283       7.047976042032872E-002
 -0.843474741980823      -0.359570657965406      -0.529642022242420     
  -1.21523091371282      -0.709921210471433       0.165886518831736     
 -0.217934430624906       0.463578894829148      -0.405330786961305     
  -1.08510691282511       0.779749054964455        1.02763146871766     
  -1.38869997396401       8.865209867560524E-002 -0.445561646729676     
   1.52190850212650       0.748720285835848      -0.477677116337487     
  0.675236556720579      -0.658862809309646      -5.324202606719763E-002
 -0.165694902884808      -0.357803106883300      -0.101921401557823     
  0.588111612252399      -0.619270383589595      -0.140557688654458     
 -0.425058654363654       0.344257469041261      -0.975166695654724     
 -0.964500467817387      -0.422195935791057       0.284901705368436     
  0.705660507825976       1.375173348333936E-002 -5.313307759230728E-002
  0.757470240145175        1.54213139017188      -0.541269288661478     
  0.397462875119364      -0.329798617773065       0.555000922572891     
  0.680026470526596       0.729652715855523       0.194818000090629     
 -0.156545127606035       0.443192918348753      -0.546404253396697     
 -0.922062299234357       0.497833740708559       0.122618625873157     
  0.877800850149203      -0.419971898969816       0.129806645217901     
  0.174837306079792       0.479592262752939       0.991199175945156     
   1.03944075965823      -0.123026057353960       0.105213214291051     
   1.26459315081809       0.289200981166134      -0.136068563476575     
  0.463429355630397      -3.366143682774982E-002  0.410619279027540     
 -0.270962188826440       1.147271528993201E-002 -0.211542320692259     
  5.855861603764619E-002 -0.404204411753938       0.450970173011696     
 -0.267207589984859       0.344125060904251       0.495851679513349     
 -9.166305799501078E-003 -0.242249610227403      -0.628716399142818     
 -0.401533734353573      -0.370466789648999      -0.180856624663395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.2676593185705       -6.08981741488897       -10.4000237589250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.95708805883604        17.1789994540357       -5.53487470223836     
**************************************************
     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
--------------------------------------------------
  3.887972702506823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74538917659082      -4.920991695996674E-002 -3.069684658950108E-002
  4.937750354046622E-002   7.89385078879065       8.022162943888426E-002
 -4.032319686717465E-002 -4.391890640696500E-002   7.76138888286069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.185848255979791        2.48572269072486        1.86912651373398     
   4.15896598063172        2.30133006126644        1.78863119520728     
  0.281281564716948        6.32339888179711        2.07459210748225     
  3.471421295942712E-002   2.11882383737013        5.89300775416200     
   4.08729038587997        6.28887189532144        1.96310944356658     
   3.95023074215477        2.18051545059077        5.86219552075645     
   7.70243379379913        6.02481566323888        5.77238842649791     
   3.91842470548714        6.18133591556368        5.88067845533812     
   2.16398612942771        4.14985433147168        3.90123736122513     
   5.91243773145279        4.25788360340333        3.83920165443640     
   2.07033317457786       0.424764293524624        3.85346286561860     
   5.92406294840315       0.299128072739637        3.78195855635608     
   2.03241073327834        4.27211853335977        7.70651275973861     
   5.96112616895826        4.24909184048070        7.77274479115817     
   2.06830462753364       0.343555404635536        7.67596686776503     
   6.00444491415278       0.239024871129136      -4.240258535513899E-003
   2.35414799960611        3.99202746721674        1.96950572402227     
   1.71754228963727        2.28085375569566        4.09129362472912     
  4.582097120697742E-002   4.62368158661395        3.57267474586089     
   5.67681368268343        4.25591792607426        1.92267850486866     
   6.29382528854647        2.25498891191130        3.70427233717959     
   3.94679198215251        3.87720478736711        4.11655415398846     
   1.80576406773785       0.620107067564299        1.90217281337398     
   2.27004329709870        6.31809938876103        3.68230551841251     
  3.371239346715083E-003  0.114593459081509        4.08481752800836     
   6.01234520213781      -1.561803946804374E-002   1.84587915179166     
   5.58610091603899        6.30125361629262        3.96883450562157     
   3.96581221653218       0.701193876272116        3.59123756262843     
   1.75103313365075        4.35056411714765        5.69806715725617     
   1.66296946241265        2.26917952409133        7.55993309310839     
  0.100271785210894        4.58104978648249       0.253839215429903     
   6.16442831083948        4.14178468212012        5.81553508274669     
   6.20656345175877        2.19610117599076       0.190215116779944     
   3.97970913164890        4.08924049727917        7.45849550098712     
   2.32539990429394       0.230398107936722        5.78576721597598     
   2.51898374200118        6.19686055407884       0.152817952403476     
  8.262784540018048E-002  4.402327457943067E-003   7.42692613771517     
   5.54265308487576       0.384297741216423        5.74482262082300     
   5.63840434238033        6.16711520348585        7.65078900083696     
   4.01194590000759       0.471322112273637       0.211656599888898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.850982408701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.426135660813206      -5.633627651905306E-002  0.957607510100171     
 -0.323231814957230      -6.056285408416526E-002   1.09900083255243     
  0.238282225921545       0.695529214271698      -0.258787253772771     
 -0.334488081358474      -4.810476017687364E-002  -1.03888561723523     
 -8.103733788807081E-002  0.219581733004153      -0.114161842630276     
 -3.503434194968913E-002  0.134516795227551      -0.930738468207990     
  0.126517635026841       0.599096572828473      -0.326607970056996     
  0.289445660415228      -9.870020560644252E-002 -0.162089315159039     
  -2.27572241631371        1.31415465780570       -1.09661050977484     
 -0.153274089712254      -0.706709341528951       0.384833297437430     
 -0.582246868213134      -0.406040727616915      -0.344082197746380     
  -1.18201473156418       0.976497539401694       8.096854881086306E-002
  4.105255480814841E-003 -0.581929695399595       0.301489541008434     
  -1.21690992278205      -0.240191333179824      -0.284578808350217     
 -0.988655104525460       -1.02222181570508       0.856795934931538     
  -1.01787729407535      -0.399672429909599       -1.17478534393469     
 -0.244913653133060       0.170611074863048      -0.657593988024995     
  7.909241431018992E-002 -9.031530499566427E-002  4.519752327437038E-002
  0.742077759205843      -0.147848061010713       0.149033635024588     
 -0.231977147368389       0.597727502169524      -0.129243579269208     
 -0.219123528286103       0.413175978816373      -9.498670061346860E-002
   1.79981940551012       3.481065242172845E-002  0.318356537078644     
 -0.149255172661893      -0.443058266395020      -0.629896483469421     
  0.378198040225378      -0.415576079439849       5.617473600999054E-002
   1.50155297656327      -0.731769439918054       0.458811930792175     
  0.905939358346508       0.249749936837294       0.930071742228681     
  6.416823194141753E-002  -1.73440337354425       0.518883572919449     
  6.068381839325331E-002 -7.520947001666592E-003 -0.199906316367845     
  1.103737749851549E-002  0.617093911271659        1.79580955716402     
  0.708642163407423       0.608418953663527      -3.785745333105625E-002
   1.34130794797174       0.243168799355257       6.911260540493538E-002
  0.108134218585595      -0.333421451342982      -6.239201486222001E-002
 -0.167550440633205       0.690386435246613      -0.422428657015772     
  4.710855302579793E-002  -1.10600097811138      -0.126109693214771     
  5.368485832109563E-002 -0.289740096149960       0.177198826066249     
  -1.12553562913636       0.575249576129415       2.235521945338131E-002
  0.434418805914814      -0.197744478166389       1.601201509251137E-002
  0.614284100980535       0.189181465282950       0.346950369245208     
  0.321190779264486       1.976133029965383E-003 -0.352907248362928     
  7.374861875425419E-002  0.790440309787773      -0.151645953014273     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2899470230727       -14.0245549149749       -15.7020147692093     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.17837838519571       -12.6531710514350        16.7147551496272     
**************************************************
     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
--------------------------------------------------
  3.887972702506823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88832257435848       3.913064851170879E-002 -5.664341478710740E-002
  4.941174157682773E-002   7.74162738217684      -0.112505118838642     
 -4.034066989696670E-002 -4.393793754588540E-002   7.76475208295451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.346770534474357        2.49292957575154        1.78795354182763     
   4.38659506007911        2.43992483988453        1.84597532881343     
  0.400708371622682        6.29321188714228        1.86262678526031     
  8.642233723074001E-002   2.18422449262972        5.83826045103848     
   4.33334341931801        6.35728668564685        1.67457273408977     
   4.01129019870802        2.11785640712203        5.76181317446687     
  0.165134173841742        6.00223891911012        5.61888440031903     
   4.07859554450067        5.90267664047014        5.66026548411588     
   2.17403421131663        4.16318723585141        3.79461384596144     
   6.12566906615774        4.26802944697420        3.72477950519627     
   2.21022062996878       0.413945977362715        3.79921183253054     
   6.13685610495497       0.392644676654849        3.71340579498630     
   2.21568410265115        4.24166009397770        7.67677689896578     
   6.18231826919203        4.35925273534647      -6.722868505680918E-002
   2.07916529591691       0.395731410749991        7.72042474363209     
   6.12615860199309       0.398412496889882        7.60376035162095     
   2.50354614583276        4.06910665182530        1.79204246778420     
   1.90804274173239        2.29271598488544        4.10941893026591     
  0.115006247769871        4.55473665391183        3.49999075625816     
   5.96376941106476        4.53632402309706        1.87370138697585     
   6.42392130008663        2.27555491619445        3.46361778398829     
   4.12385173167217        3.91574449476638        4.20880670000564     
   1.85030566500317       0.710721567594413        1.79224251080865     
   2.64722192075924        6.20216585490066        3.45504061579887     
  0.219627601076728       0.150149398620501        4.08785589259156     
   6.39501738660494       0.101278777405320        1.78469833584137     
   6.03407379459731        6.17769409933982        3.73590437495665     
   4.19172632054351       0.704162885896148        3.47915246911814     
   1.88845181260076        4.40767363888643        5.71940253507798     
   1.92862843253400        2.30035835782982        7.48248323923825     
  0.254155865685869        4.67011666062778       0.222135292992548     
   6.52954460919320        4.22161518658446        5.67235815193989     
   6.48223189889380        2.38572859303509       6.628186079309319E-002
   4.19912471771543        3.99640492966489        7.28745510818504     
   2.51631410629607       0.113011652777461        5.74699435345635     
   2.47449989150118        6.23707177496901       3.018658261579627E-003
  0.152530572945762       0.176519452301878        7.28510688773866     
   6.10611252439050       0.673786937873828        5.67345366243708     
   5.78489216487190        6.18612426986526        7.40089141934486     
   4.22828524891031       0.760252814250403       0.131486766491768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.067090446348     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.463966002701344       0.320216290039562       0.591201347875822     
 -6.789906018315083E-002 -6.930822554095334E-003 -2.608317874330268E-002
 -3.323458344931987E-002  0.220468333677705       0.336776228445066     
  0.180292874900613      -0.236502636671044      -0.906109976444315     
 -3.994610184671373E-002  0.304663986718352       0.270567507161790     
  0.130213130017122      -0.114326710529868      -0.255013339575213     
 -0.413123730496048        1.23572301015892       0.213510833328175     
  0.192578239892921       0.344254032653629      -0.217012295758173     
  0.207950262820373       0.901393138488357      -0.248681779208050     
  0.261610550410746      -0.199780468073527       0.600374767336691     
 -0.153723129849578      -0.540223646818502       7.369705214267530E-002
  0.911281691250607      -0.309961999309857       0.422648269470480     
 -0.348352616036662       0.125825665762666      -0.442421945975419     
  0.371525714058890      -0.190021301527138      -0.742935078668026     
   1.00840913686383      -0.596365724857145       -1.10241374201243     
  0.225050190941189      -0.340141498257361       0.423443231539770     
  0.156036821395696      -0.443123941206785       0.937336525284502     
  4.579197797604616E-003  6.155196064725837E-002 -0.539120570975208     
   2.19023429452853      -0.543309092339964      -0.252333745239671     
  -1.00876051805747      -0.684131768596250       -1.76106171550771     
 -5.491560280484332E-002   1.10661981990219      -4.040959239474629E-002
  0.439322912781396       0.105836209118097      -0.652034379605919     
  0.304260292808182      -0.697798865355688       0.940631499571269     
 -0.884747830185187      -0.159669522786979       0.200341117665652     
  0.843183048086360      -0.387226945889272      -0.162785686589761     
 -0.254872758194674       0.598306539837561      -0.130427221634576     
  -1.24139319082194       0.622836219542993        1.14588121397059     
 -0.558051035546911      -2.159838370801920E-002 -0.167226438220525     
  0.415956670534082       0.124967946473960      -0.213391852857466     
 -0.160588846329108       0.639729507617374      -0.367823716254602     
  0.141299977982729      -0.912639727263544      -0.360210695537170     
 -0.548596861853458      -0.644896812993383       0.439788784319963     
 -7.377738032218531E-002  0.367850740410929       0.330908902467627     
 -0.316403245557986      -5.744853525390620E-002  0.613483274395295     
 -9.686823955868128E-002  0.307699962139939       0.107584620761966     
  0.189098435939698      -0.131706542638949       0.384892302991078     
  0.552534724727566      -0.452704701025230       0.915566449575060     
  -1.68989289443424       2.593727032941743E-002 -0.278094999184563     
  1.858904386371373E-002  0.410019543480391      -0.332047299240445     
 -0.345631583142312      -0.165649606987576       0.250254240206424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.42721165147354        15.4340432368104       -6.49416534091842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.84775666792761        7.62717071778772        18.4815402114892     
**************************************************
     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
--------------------------------------------------
  3.887972702506823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91070799974452       0.120057812366514      -0.108547126704554     
  4.965625358286094E-002   7.74624987430950      -0.154243301810744     
 -4.014590751570438E-002 -4.372580776834079E-002   7.72726431667903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.440034313770019        2.59373060072236        1.75533749704046     
   4.40521626094965        2.48172466383102        1.72158201502429     
  0.369107393004908        6.39398811325358        1.90372915067729     
  0.132759349813111        2.16846293596619        5.69324747425401     
   4.35574916699196        6.49689340551246        1.57428831077546     
   4.08315412919497        2.09467318462057        5.68824081585055     
  0.253415057859622        6.12138563624413        5.60331063209629     
   4.03636640600805        6.00380101003854        5.51220933839502     
   2.29379814210260        4.27159397027209        3.74867064432646     
   6.20626271258800        4.36336887268148        3.62250818535709     
   2.23150733288114       0.388619208154662        3.80590976884569     
   6.10691633670105       0.514692329511146        3.66267552379572     
   2.18476578449882        4.27228691432918        7.58975587009580     
   6.09647501491300        4.29613057844487        7.42402382704347     
   2.21998069550011       0.422246431317803        7.64019878275563     
   6.08354423845397       0.415631415376765        7.50885491488417     
   2.49497332968420        3.87209415502424        1.85371724456998     
   2.01968456752296        2.29469218846940        4.14944739133443     
  0.321118531044890        4.40019925357251        3.46033355631229     
   5.73543478117602        4.52486402715955        1.64493120394622     
   6.46822364381095        2.38657035395262        3.42540105313414     
   4.39065341772021        4.05941888857280        3.89990381497436     
   1.95765051485724       0.595012242098951        1.87012658640852     
   2.31252829116222        6.16290178629319        3.43702252836176     
  0.163748803100459       5.055440737199816E-002   4.12091561820265     
   6.33010437800752       0.288140310599448        1.76827302333544     
   5.77407105673210        6.22469910392919        3.85127053987533     
   4.22173648493546       0.629186220704763        3.39714724432559     
   2.00834457136442        4.63625726462882        5.70111244768822     
   1.93070123838217        2.29381007874197        7.30033290596459     
  0.216020592716835        4.46278230468356       0.131496925837929     
   6.44519051087355        4.08110359428208        5.54132192310325     
   6.36242154120678        2.39982548626552      -3.073482141268938E-002
   4.12551707532189        3.96986044277631        7.36196610841549     
   2.47247308490462       0.152482975688369        5.68648494715409     
   2.52157816799133        6.27248128305435       5.836638235424148E-002
  0.224942987050232       0.102875726388805        7.46574564538818     
   5.78863757330145       0.585191080609454        5.61122247578651     
   5.76476771604769        6.27148105171327        7.15478990362579     
   4.15406222795477       0.677546146507859       0.194175567599737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.861910876651     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.734091541075712      -0.666943285606769       0.184054023214832     
  0.293921174465266       0.256565436539938       0.782109970350288     
  0.226053055572015      -0.230824236687180       -1.09470513582234     
 -0.269690587867496      -0.207383117914851      -5.949588783939538E-002
 -0.270355636159340      -0.693097654964700       0.683037288241549     
 -0.379540080293645        1.49636648538022      -0.585439293904419     
  -1.19750421204814       3.040060882363881E-002  0.603279792376413     
   1.09130449845786       5.692849239112999E-002  0.188743650328610     
  2.928295116282789E-002 -0.948368587466681      -0.250865070566632     
  2.415642877356765E-002 -0.264796814301353      -0.233903578858990     
 -0.417035420099390       0.192345115346527      -0.600977831607189     
  0.598883215058087      -0.893699984433439       0.827420997382444     
  0.341267420285560      -9.602778633533153E-002  0.461533146337238     
 -3.881306093063602E-002  0.262033653652687       0.424761025863292     
  -1.15558218015662       -1.01380197490399       0.410057425819248     
  0.657079904641695       3.906579278299604E-003  0.822039948130047     
 -0.480220036683276       0.471952725918107      -0.531157731501902     
  9.366809747934919E-002  0.395775208383877      -0.419218022121428     
 -0.346078489946484       0.378894732584920      -0.161358705725819     
   1.29848100913854       0.255257475269769       6.000077063158936E-004
  0.274322860495895       0.397628971787229      -0.139127246610184     
  -2.72909392718258      -0.712066277719864       0.751493502893860     
 -0.434088888037367       0.280997675886622       0.251387553413274     
  0.888956736075626       0.621167027695991      -0.171715493864693     
  0.204414374662497       0.378605213187062      -7.350600697180405E-002
  0.370393818991812      -0.497322553544073      -0.456014806790116     
   1.18298382916072       0.506047323160384      -0.695196361946178     
  -1.13054946990516       0.347405860178160       0.203194515786953     
  0.166501043867478      -0.736030486289979      -0.615136165596673     
  0.131175418886052       0.536199197883326       3.330889168780297E-002
  0.475008071969375       0.422273115593627       0.226595555019284     
  0.416306915730004       0.330366467352774       0.347214654931692     
  0.164438568233856      -0.199594846413835      -1.531332989045107E-002
 -7.192887962540868E-002 -8.583614895163839E-002 -0.830006315341995     
  0.105470344602770      -8.986291407177954E-002  0.476135631238399     
 -0.428311956544885      -0.599061087991329       0.157541657562881     
 -0.398337485474275      -9.782636732787266E-002 -0.477919658153407     
  0.639067366838073       0.381991356855922      -6.301923548664254E-002
  0.503913454694746      -0.390667535070833       0.422759218699619     
  0.309076619908607       0.425292782221290      -0.782951961949223     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.40408530493371        14.6592217544008        4.65772242570681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3314305716158        12.0318442906173        24.4455068772311     
**************************************************
     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
--------------------------------------------------
  3.887972702506823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92108941445939       8.951870416912210E-002 -9.685485162552024E-002
  5.004882086049960E-002   7.82952711136798      -0.128521871397585     
 -4.021956245333125E-002 -4.380603068122792E-002   7.74144138244445     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.386427720905065        2.65178112676038        1.74644659021182     
   4.46963440750333        2.49198412809519        1.74462197913045     
  0.376987292075854        6.43464681306834        1.81484485041343     
  0.219652793599324        2.18919723798842        5.61092751482144     
   4.35619922663230        6.56109113908559        1.71354345842085     
   4.07226207783035        2.24557998180354        5.61551998830940     
  0.188541065875430        6.26200657829489        5.74033815420907     
   4.14061925801353        6.05827084828618        5.47872623653943     
   2.16896781956705        4.26145085755936        3.64286400406762     
   6.20927068927657        4.33800358807577        3.61798126813904     
   2.16028547754664       0.411655111911498        3.74145330980470     
   6.20600662518512       0.408557006877783        3.81271518756093     
   2.24020316901722        4.25967756790635        7.56352243264589     
   6.22052566566739        4.31739890896516        7.46283708228155     
   2.09517380782515       0.311479647333419        7.69025777253105     
   6.22344904404154       0.363725334215462        7.63420549189058     
   2.58278387067418        4.00611841830882        1.78274827927336     
   1.94215195981031        2.31503960027251        3.91261218604038     
  0.423267279990971        4.69451790375294        3.40017095388780     
   5.97452088111035        4.51971714068633        1.66882557061268     
   6.40947193313875        2.43842605929588        3.31387384105423     
   4.36775227220752        3.96075912186650        3.99482316604954     
   1.83143561240966       0.669088156006527        1.82449032892500     
   2.73737789164137        6.26512156705261        3.24697783907886     
  0.264975834077225       0.146796861731946        4.01410301137076     
   6.24557757710129       0.316450930468222        1.86225733131123     
   6.05118046054259        6.30407842961330        3.81479800599681     
   4.26999484366515       0.728912373303358        3.44513744849682     
   1.98285711504197        4.56149627685718        5.59264469743249     
   1.84499171737953        2.26176843468816        7.30059022602934     
  0.304705512007540        4.60843778276870       0.103827984380359     
   6.53556014191974        4.23610584911934        5.50257419469183     
   6.59487775204638        2.39272916970519       0.114351309504137     
   4.26779543348670        4.06574976358608        7.14040599634639     
   2.36653076014895       3.493968062657413E-002   5.73370362936837     
   2.41640577250078        6.25259804660438       0.110955430075615     
  0.162640974383120       0.115795243318330        7.50699039995781     
   6.02342030349925       0.749497686010138        5.70419829974326     
   6.01050924722789        6.30339839324345        7.28241332381140     
   4.19275788612180       0.624645970698667       0.100941438459675     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.769131011002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.228441955757135      -0.544245634522479       9.944392402081829E-004
  0.315722670361472      -0.497573613501739       0.159534112833322     
 -0.146811439980384       1.530044046828714E-002 -0.231803381538390     
 -0.594986715437214       0.311781880411685       0.488831584668605     
  0.549908493169174      -0.260292812752713       -1.10677482629012     
 -0.178531383511804      -0.460659530628010      -1.896870528978227E-002
 -0.137321908213075      -0.996122538530398      -0.567993236503853     
  0.102228830890901      -0.135864393992603       0.526933972111887     
   2.74886599411685       0.328429968889588       0.576731705482999     
  0.873812625795051       0.532943756497269      -0.321581796789067     
   1.25120458537394      -0.412113434605484      -0.461907414346427     
 -0.638600997899047        1.13566233630147       -1.23345996206153     
 -7.336178352366818E-002  0.389588301427005       7.043375233517868E-002
  0.327166521372297       0.217023191615649       0.151242737577193     
   1.22467150238930       0.645679206908365      -0.397484975262430     
  -1.56597297154067        1.08320964198807      -1.039456138474538E-002
 -0.333379702903308      -0.143598371505275      -0.764182921280385     
 -0.214238866451025       0.432611479292452       0.718519495555124     
  -1.75666018084366      -0.266313255596751      -0.155612116038750     
 -0.229831272937233       0.380187579823581      -8.846806974072192E-002
  0.985394526245647      -8.349804052491056E-002  0.915521777285306     
  -1.58512622231952       0.256061110556466       0.145687959541377     
  0.407129731764335      -0.374131666109839       0.114389356652006     
  -1.48585831640550       0.202474017348691        1.46025816172311     
 -0.179691168735567      -0.440589054393031       0.466912814752626     
  0.974804127880284       -1.03143624760614      -0.424682202681478     
 -0.512633307029794      -2.656438474839980E-002  0.365995347085562     
  -1.08641033152506      -0.166694337058714       0.699428014725710     
  0.238287095957925       4.952480737795032E-002 -8.357223254418540E-002
  0.637656104957578       0.777042988354118      -2.818722193087748E-002
  0.104384772139082      -1.316661517742352E-002  0.139560027412934     
  0.537076714734882      -0.543843399230631       0.782935125009226     
 -0.810648937396870       0.296654693724829      -0.663097306405262     
 -0.547712466377029      -7.964362016156860E-002  0.312054480564676     
  0.262070532332211       0.177513386670384      -0.419297565924035     
  0.123340419475079      -0.118702258768926      -9.145260180274217E-002
  0.770448973573003      -0.509423005649589      -0.190135667114031     
  7.105955966589492E-002 -0.246972186080387      -0.420959154147101     
 -7.012567216339032E-002 -0.216791318112994      -0.422058053780385     
 -0.136380068849248       0.330301359809547       4.700380964243950E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0707229728636       -20.1121665265209       -18.7671080223217     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.98957293403064        10.7555752446487        16.4505013059452     
**************************************************
     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
--------------------------------------------------
  3.897468971046988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83074520997091      -9.890831858016748E-002  6.506039524317934E-002
  4.934720747389806E-002   7.95030933651095       0.155113145648942     
 -4.021896898600631E-002 -4.380538429300081E-002   7.74132715214432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.421173085617381        2.54971464871665        1.95255916259432     
   4.31937078781646        2.55758590208166        1.86016113565907     
  0.603030228212166        6.44884666689669        1.98661891678206     
  0.167032278907731        2.21914302389474        5.80029529402764     
   4.50469924926705        6.56368687415396        1.98676462605557     
   4.13907335806840        2.25940083073457        5.84988005697880     
  0.119137376588739        6.25385736372265        5.67429518833590     
   4.12879117264322        6.43414152770771        5.89231186327804     
   2.28864588831801        4.28269772979228        3.86583773827160     
   6.15732773907840        4.28356938261544        3.87605945926381     
   2.26538505346037       0.438817789556424        3.85881428647473     
   6.05427996923461       0.308694151354656        3.85468897342330     
   2.21394913274809        4.33875286913767        7.67242071550195     
   6.22371469798663        4.23287716767231        7.77709379239680     
   2.32581275458755       0.262958023886070        7.75419396994197     
   6.15778903766273       0.252653118740600        7.68958817257637     
   2.53823638499452        4.06116040084800        1.99204160500742     
   1.93823567937368        2.36260378026496        4.21879787711926     
  0.393683807391962        4.66650341408132        3.57373431114985     
   6.02049978688075        4.41893892432012        1.93818444824825     
   6.46264401039138        2.30470284571013        3.80774834802978     
   4.41691943966945        4.01995142182999        4.00311591206093     
   1.84842644558712       0.637467225657645        1.96346563330319     
   2.64288962622923        6.37681964093464        3.57091611993204     
  0.262040280998743       0.115459089342351        3.95259575993535     
   6.37694462165072      -4.138173730004892E-002   1.89078287872375     
   5.96798985111927        6.33489856683110        4.30692994682016     
   4.20516901615431       0.783975164284862        3.63232170054141     
   2.18974533353987        4.65011262313012        5.84446449503956     
   1.97278125112319        2.33321000051943        7.62242525596087     
  0.339842637845190        4.69690394844355       0.177055513951164     
   6.26110418550546        4.08506532340228        5.89426879090917     
   6.38387917331742        2.30692569952292       0.200371189094583     
   4.18397851792726        4.01446886852110        7.60307430526778     
   2.55730787232900       0.211400558027695        5.74014474310796     
   2.67007856831963        6.37922651053884       0.367554800751823     
  0.281265675972419       0.107305697806977        7.33762994583958     
   5.85410654692383       0.578125111868044        5.78508950620761     
   5.88305185472798        6.35777815007184        7.65128551437683     
   4.15609168018035       0.791429854152442       0.141683295800514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.376105478870     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.531705723732050      -0.226558011801095      -0.409961576928731     
  0.392090454683411      -0.393179078064346       0.183201859164715     
 -0.258115983553852       0.354396644722896      -0.169708394010363     
 -0.228232091782783      -0.365695782274423       0.449252288389750     
 -0.552741807465484       -1.03886254532905       0.295363718665142     
 -0.175092585403247       0.891935920511010      -0.291800897812565     
  0.221075512074179       0.137350921620020       0.813547277655241     
  0.170152776858255       -1.56951439329823       0.185909377371064     
   1.09703359642622        1.07193133150836       0.707947463292806     
   1.49778798029075      -0.111350916046793       0.658644295296225     
 -0.627063033764221      -0.473869509376137      -0.898191197184486     
   1.65627858871605        1.05345916689577      -5.971623218670875E-002
  0.980509522676405       2.344102220970158E-002   1.32582734891767     
  -1.09001309504071       0.685771115766695      -2.345565835887334E-002
  -2.23272632830664        1.99712266328542      -0.694712760148740     
  0.107494518696678       0.977907301493214       0.374816731863276     
 -0.992612828503074       0.115955430305797      -0.230229511449629     
  0.132571688448731       0.355431637558522      -0.449219314339631     
 -0.547294980643833      -0.134354608031865       0.479167510676897     
  4.742467897951470E-002  0.538643819366314       0.150922032867050     
  0.568765162389086      -2.647120338675677E-002 -0.674472682494244     
  -2.98519338178172      -8.225902773660090E-002  0.323974188355703     
  0.886823070733532      -0.245842189462989      -0.672580125519913     
 -0.149387129321967       5.006561039203629E-002  0.679265116003827     
 -7.953616562002408E-002 -0.178298155601169       0.748736927450271     
  0.197966440376534       0.555452831576264       0.292928139374023     
 -0.282727612043428      -0.530915307982635      -0.474593028848515     
 -0.278203571227814      -0.442082777960380      -0.273366930086262     
 -0.531994292778033       0.219809329152251       -1.32141456672790     
 -0.278509986792986       0.178427730194106      -0.653817818163702     
  0.349350703222562       1.307784370908485E-002 -0.143615158938469     
   1.16634389748040      -3.072834866305736E-002 -0.622167438060581     
  0.570917369675552      -0.409174366023659       0.321504882627044     
  0.183385696945008      -2.494463308682401E-002 -9.954030028589576E-002
  4.221498434818456E-002 -0.169799687031735       0.422208726609155     
 -0.116125137562040      -0.354501736701641       0.116997211877100     
  0.377786017281700      -0.468487058804210      -0.273260326104983     
  0.210043430630889      -0.340605541803947      -0.152564323880183     
 -0.151219501262454      -0.829385682404562      -0.624123518912479     
   1.23993910591330      -0.769217780270567       0.668891820398310     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4573235547315       -35.3030962225719       -13.1005207692620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8911002389819       -17.7910976171203       -3.25522383876762     
**************************************************
     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
--------------------------------------------------
  3.897468971046988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74528207074485       5.989375852657555E-002  5.751095683513306E-003
  5.021138289826448E-002   7.95509937268842      -6.517804416500850E-003
 -3.998561511279018E-002 -4.355122173352836E-002   7.69641131463387     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.506450918137066        2.99740332736313        1.74790904805332     
   4.55813454268490        2.79993357749745        1.88642114889034     
  0.392838223216792        6.76234441196983        1.99003011453476     
  0.302815664569874        2.43792115827731        5.69434194254953     
   4.36413312998423        6.84131373687375        2.03896282990708     
   4.04708794062446        2.54180359461783        5.90073648727443     
  0.340555426652568        6.43483004192141        5.88707029716779     
   4.28442216552678        6.57339231930309        5.82646269129226     
   2.38972441811085        4.57438964267080        3.81453587401239     
   6.34389195107081        4.62876015544561        3.88160694872795     
   2.18126262420100       0.669792450252779        3.86101350086431     
   6.13672486937149       0.803720751038418        3.86403953932924     
   2.40381352029343        4.62580761776468        7.67350113278353     
   6.17327276065446        4.63046046704717        7.62115104509173     
   2.22532843739726       0.683614575346228       7.855079479657096E-002
   6.18771411811818       0.722687464971355        7.67394804030201     
   2.70008401753264        4.43540737225628        1.93143100117537     
   2.00092064900751        2.57218369911711        4.09125423214196     
  0.549763162136875        4.89252027234583        3.56082536151668     
   6.04182171733517        5.02085658491056        1.90879054616392     
   6.66870752546653        2.63021278763905        3.55582426807712     
   4.35533188348977        4.21953913358684        4.12183960118988     
   1.86150328424770       0.849103518323065        1.94758741597103     
   2.56456130779215        6.58791770113426        3.68416373067453     
  0.265362802872029       0.355991994041486        4.24016693138091     
   6.42490224635667       0.472805095922103        1.87789391316570     
   6.02436577670121        6.66357750618644        4.06939795502871     
   4.26609768237983       0.945173994971104        3.50141499822889     
   2.11249458169709        4.90057739925959        5.75127689717194     
   2.05648407764013        2.61961649532036        7.59340135854967     
  0.478774976242892        4.82820913183417       0.358797383035313     
   6.62417066370439        4.55359519712766        5.74079163643214     
   6.58447732242138        2.80790877963088       0.193406495637866     
   4.22586959991135        4.38707891634420        7.42625705427345     
   2.58155412571798       0.543068722975286        5.72123930940246     
   2.61023519829345        6.70164262225629       0.139646897191654     
  0.296736096151525       0.437095312863126        7.25053957886575     
   5.92266668751117       0.947321415554754        5.81255424776605     
   6.04858142785148        6.61755826979498        7.36523951469926     
   4.29240693923629        1.00860706664484       0.293724231225125     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.819002434670     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.928821912861327       -1.09578064077023        1.50039291140511     
 -0.509712085083740       0.153577260341387       0.879903537287104     
  0.514612139444323      -0.514267055768164       0.507812724028335     
  0.109957484224050      -0.298509174956674       0.324733213122475     
 -0.268714423192812      -1.338463996021278E-002 -0.290960772611205     
 -0.241076409430590      -0.227466604113288       -1.33205469574645     
  0.181989149967523       0.853403091139346       -1.13556623092050     
 -0.738995472505494       4.400209936460862E-002 -0.497801153434554     
  0.558616979714529       0.398101797747270       0.700665110422134     
 -0.626379866542660       0.614037964231679       -1.12866674783547     
  0.724532978440984      -4.656660109333212E-002 -0.519639591187926     
   1.13403495298536       -1.42219848122698      -7.608686884896267E-002
  -1.29788217609016       0.442152068388117       0.690134584933314     
  0.709133053320443        1.01860115270021       0.719388882516458     
  0.837484033680146       0.173931084646256      -0.660610910204361     
 -0.182048113416699      -0.303140132049349      -8.113238544782015E-003
  0.215839662141091      -0.159496181682404      -0.204742618626683     
  0.366204385110852       0.688580093624243      -0.154093789337970     
  -1.44438242159988       3.502046016203225E-002 -0.251491046649556     
 -0.288471647230841      -0.667950855204820      -4.714858260095752E-002
 -0.964343309034457        1.15353754409383       0.209808553300515     
  0.339782188034495       0.196976039449877       0.240262309403523     
  0.109555180196127      -0.536884218029838      -0.194294656030566     
  0.591888631582590       0.658485099739349      -0.374932744206460     
  0.635956772165699      -0.323059229845375      -7.168496375838967E-002
 -0.378321775478499       0.142683836531746       0.276249948190607     
 -0.449286679262827      -7.034379966148899E-002 -5.443249993274955E-002
 -0.698431057789086       0.121034083272177      -3.141686353660476E-002
  0.662818178275059      -0.742397097599475       0.306542404669692     
  0.360424567027793       0.136134958251212      -0.989530052837914     
  3.900093471509291E-002   1.32507037944633      -0.924173690415315     
 -0.433451368361111      -0.875434613075393       0.547997019856459     
  -1.26315110542238      -0.884596495811826      -0.304066481288479     
   1.54063644479498      -0.134651635216855      -0.152976707133552     
  0.321665405020496      -0.232719182930136        1.17270771767054     
 -1.993721524824854E-002 -0.268042996230251       0.338841597346651     
  0.485992938482915      -0.142484508342152        1.06962926988107     
 -0.933768616838048       0.607298505007310      -0.602573790581716     
 -0.249348043223584       0.291365039859326       0.496902189814594     
 -0.384934818262462      -9.910334931522952E-002  1.822187270020354E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.6698626278449       -14.1338154915953        6.91815173274307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.57470634643098       -5.46902628339559        9.00790653693348     
**************************************************
     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
--------------------------------------------------
  3.897468971046988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89867163602560      -3.555246135167953E-002  0.193509045618586     
  4.891198713421126E-002   7.71469535991370      -4.857124027649097E-002
 -4.035092971750215E-002 -4.394911225854979E-002   7.76672688811203     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.24692619894635        3.02849399744790        1.78622502154488     
   5.11363877587284        3.10486890117954        1.94226678844044     
  0.868405366958342        6.87977414830274        1.58140174162320     
   1.03836868711939        2.98304886706777        5.66934295379166     
   4.78834914781832        7.06112214076705        1.53655196539698     
   5.03991707038065        3.02670963394917        5.62642222077302     
  0.903307498881728        6.86120353436369        5.34722718500060     
   4.80352395825992        6.95722154550683        5.54218823565421     
   2.96729208121113        5.01357989453970        3.58936725056957     
   6.84602633088825        5.01883786947392        3.66045829309614     
   2.85198932393509        1.14407394312624        3.76780605505028     
   6.89116184861901        1.06573774278371        3.73024210314740     
   2.90691328666242        4.99331376366067        7.43212615212523     
   6.91515927765904        4.99735403126297        7.53237378442090     
   2.82820768044998        1.17470912963352        7.63728603543102     
   6.89255290816957        1.13659111285433        7.61310916695073     
   3.26245948347924        4.66333722740812        1.71047931774258     
   2.75754608576116        3.06890643576059        3.87600785167005     
   1.00295091979890        5.07677572915436        3.34134241684721     
   6.54910449548933        5.46716358872731        1.61876849006142     
   7.01426385731150        3.07935704278878        3.36056564251053     
   4.87026307422576        4.69908859678774        3.90824502687037     
   3.16782371406735        1.46961981145285        1.72843595624350     
   3.18470334068179        6.93199831598542        3.35821557330189     
  0.960928513514668        1.05060268350092        3.38365595329700     
   6.56394777835159       0.932050210191685        1.74051019846738     
   6.76202205587352        6.87523698347435        3.91606590553394     
   4.90415195537089        1.23076347094311        4.00151576019400     
   2.60269712815281        5.36738979591018        5.54115359662247     
   3.04264497411510        3.10784297897882        7.09436417528811     
   1.02567845377078        4.75912159567035        7.72490237807336     
   7.11394421214995        4.69792321230154        5.58942865009217     
   6.53799456330054        3.08566702925713        7.74879746277284     
   4.89600557265560        5.35456499183525        7.31895414261072     
   2.70908551079436       0.850168735008835        5.68709762595188     
   2.68060060625213        6.98872767522029       0.154691266235035     
  0.788034817442638        1.52528945157345        7.74534309434980     
   7.21187800623879        1.33751618105870        5.74058849209399     
   7.50505340571310        6.98936419391423        7.33150842169095     
   4.82555065676359       0.737226405238500        7.31344726463984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.019673911345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.459113254131243       0.985394180768572      -9.035069458771855E-002
 -0.463834936504083      -2.267473756132258E-002 -0.919837057337150     
 -0.347809023555153       2.428267022342659E-002 -9.657568362021982E-002
  3.527325458677708E-002  0.777315724844272      -6.397924613468949E-003
 -8.609777371141035E-002 -0.435705776252148      -9.053141923264996E-003
 -0.177081176723578       0.206360248946766       0.755843149653491     
  0.173364970773226       0.504774636018850      -0.545683263288177     
 -0.278599259962579      -0.668811350591641      -0.467923359616896     
 -0.282406106452169      -0.220345057927685       0.222245328908566     
  0.696803289092737      -0.361231297316535      -4.330776192912562E-002
   1.60784738983539      -8.900580633879163E-002  -1.05419110746094     
 -0.304414653008709       0.725260131340311       2.541491218367074E-002
  0.301507477635369       0.408022560904981        1.34814959340828     
 -0.160415997566943       0.535552329675441      -0.149811966823226     
  0.122747734374639      -0.557006301574857       -1.52351982319037     
 -0.826307821522811      -0.357747207236867       0.125256616760821     
 -0.233461950390778       0.248332350596632      -0.312591683781292     
 -0.202395675052971      -0.479630137304964       0.605874965210095     
 -0.732198970772316       0.680549346465358      -0.560935227224239     
   1.03956474178231       -1.05462907151234        1.01655266370768     
  6.197044285981210E-002 -0.317615542978431       0.447728858431113     
  0.832164510590275       0.279043635497855       0.273715905614705     
  8.656417415141159E-003  0.200972327273330       0.267535330955442     
 -0.400662003164267       0.415616182002316       0.212658395607273     
 -0.449314530178596      -0.561550131970283      -0.282008249022386     
  0.304294848585400      -0.241178009299706       0.612403745070081     
  4.568650436557432E-002  0.561629532564971       0.142987680749842     
 -3.830185682954382E-002  0.381675540587017      -4.330186133648691E-002
   1.01216526454763      -0.571125177937983      -0.289812953258329     
  0.698190203766608      -0.366400620195638       0.135647700709807     
  -1.03580405603278      -0.209991305671219       5.571131304121155E-002
  5.043759031723566E-002 -0.134528447557987       0.602819814493633     
 -0.749228524449983       2.155502225761104E-002  9.731075882980456E-002
  2.242228461274662E-003 -0.174559529155892      -0.605318704773041     
 -0.442613757875819      -0.190998109554364       1.484250388947431E-002
  0.334187386576993      -7.999928764267371E-002 -0.424577653654889     
   2.15068479055256       0.196440114934054       0.431263824524066     
 -0.713937396648533       0.205322992377372       -1.27038967286819     
  -1.57849578312182       -1.01860332697129       0.904707657894131     
  0.475516053123989       0.749219814794914       0.405252906421912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.62142032570165        12.9329684457318        6.03123858296685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -7.677024836656007E-002   7.28888617342503       -1.31347869037441     
**************************************************
     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
--------------------------------------------------
  3.897468971046988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89922469137985      -7.606106711437105E-002  0.212121906109636     
  4.768201782989000E-002   7.75812506767235       0.242902567671130     
 -4.129923090632901E-002 -4.498197558273900E-002   7.94925542940667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.14198069873107        3.11320352466241        1.94434708647453     
   5.01630414637867        3.12983507201366        2.27588244634990     
  0.827885172543168        7.17718071680842        1.79962396951689     
   1.10425224072956        3.31194227506282        6.04153097843435     
   4.90208740649060        6.96882719143588        1.83696688417060     
   5.14880307231352        3.00831837306852        6.17969501316574     
  0.844835193928199        7.07534021796101        5.77970394878376     
   4.73122714018263        6.98717049853958        6.00164708914155     
   2.87503910245229        5.17671691183729        3.92904023397509     
   6.87604065801779        5.07070464079916        4.03766591218131     
   2.81278599451904        1.28177554488474        3.93055216425030     
   6.87595199685014        1.13156284323540        3.96250445844632     
   2.99378573533925        5.08667642370898        7.97327407588191     
   6.86106700476420        5.02126928476945        7.95483933687808     
   2.91683156999020        1.23981607483019        7.81086848827252     
   6.81574676013710        1.20382994896862        7.96659910787315     
   3.06165855400825        4.85132949954234        1.95786751867162     
   2.68565116198383        3.19536978961833        4.21710320358145     
  0.944552932272365        5.34702230845196        3.78966202474910     
   6.62388383048552        5.34111279373223        1.98454284375394     
   7.15136053677586        3.06312257964005        3.73014950018685     
   4.91563552797696        4.81207396354750        4.09020536912547     
   3.19429615123758        1.62092756562116        2.00093532795415     
   3.23458189748103        7.07346315948936        3.84914268391441     
  0.959151890348989       0.877234381535032        3.45048594979215     
   6.72348893014388       0.952379926290498        1.93695243232552     
   6.71866913935819        6.96497746399339        4.32377966043185     
   4.89993501681258        1.56123392256649        4.32507275903447     
   2.67420489856342        5.35447530189812        5.91468579971026     
   3.25934796413135        3.13675390996724        7.65311214941145     
  0.927800956429048        4.77419138204721        8.02588615592730     
   7.04807701146747        4.83200829739891        6.12547943020163     
   6.66460926007379        3.06894168791245        8.13923167437030     
   4.81614296018934        5.47401094423811        7.76892217474186     
   2.68474026694270       0.884927890282522        5.83577213436617     
   2.56562304604662        6.95430603443973        8.23097526523818     
   1.03229014563168        1.41362255611874        8.01750566770451     
   6.99442883452197        1.60249862067354        5.95177523447073     
   7.02774725019265        6.98246075853350        7.87670928890350     
   4.89138889955226       0.957238957267946        7.58757579336918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.352172434163     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.135299525583940       0.822575377832832      -0.170753388701889     
  1.605038505364888E-002  0.150405651600305       5.108243050880166E-002
 -1.282870789438829E-002  -1.44300411139873       0.363021680011033     
 -0.223167221489078      -0.303307961798954       7.213636895718312E-002
 -0.328368837485902       0.351264184099567       0.471276063125952     
 -0.928177306738259        1.40402192204874       -1.29426076676342     
  0.164177335896720      -0.148240660378715       0.205672936562331     
 -5.623874346995515E-002  0.282457154427743      -0.866848726761824     
  0.907730703230405      -0.778655064637577       0.413158250365463     
 -5.919879852332147E-002 -0.312984619466278      -2.342877619381182E-002
   1.83003160045976      -0.507873067732803      -0.444534393285811     
 -0.362018350243093       0.773644495739865       0.181977991860903     
  -2.07961548964639      -0.800245284987225      -0.335122026349050     
  3.165708409239175E-002  0.556898469067545        1.46552887582471     
  0.409903721848112      -0.910688549743451      -6.858656898169319E-002
  0.835540132559321      -0.670703913856223      -0.902545322530658     
  0.485261453116735      -7.135307918089173E-002  0.258833282445124     
 -0.794380975285464      -0.295640510753997      -0.428388406066981     
 -0.359545789995563       0.322596323926192      -0.161017920236308     
  0.364842267275541      -0.207821128345042       0.340068059423518     
 -1.687218050245572E-002  0.527090565160627      -0.317159095827337     
  0.166253659626768       0.108134861658628       0.271913838088847     
 -0.249667015802151      -0.376416615756813      -0.832072098014180     
  0.247852890598259       0.493599690510826      -0.328043143822189     
 -0.473113918665241       0.610205483010112       0.511963720692071     
 -0.525104739758623      -0.241056671692140       0.225177635794158     
 -0.424548682678492       0.401355015164340       0.556625647894145     
 -2.772941746925545E-002 -0.763535675264708      -0.844461564472110     
  9.914342364572476E-002  0.348222900570749       0.207509514265440     
 -0.421432025434992       0.409867144702005      -0.108100559843156     
  0.188369058553413      -0.189210239339348       0.230198285785341     
  0.160589715767388      -0.150459356944537       -1.26973506939710     
 -0.685119070215385       0.371127134412924       0.735710947850345     
   1.10326626379837      -0.285774446340938       0.227216035575665     
 -0.285057629522389       0.102686783379428       0.654939899504511     
  0.850521851158824        1.04561878718607       0.237935482458195     
  -1.21900636357579       0.545852253408684       0.324444602286605     
   1.43019513807601       -1.20234952636924       0.237008196859864     
  0.801696658092367       0.507602251368852      -0.197537023064116     
 -0.455005034669665      -0.418294078463124       0.389419128989944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.6824926206644       -34.9584637943348       -58.2513024957783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.924910080969476       -24.3201670428188       -6.39952253834730     
**************************************************
     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
--------------------------------------------------
  3.897468971046988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82714813031443      -9.969780888041001E-002  8.276917167433349E-002
  4.994075925102719E-002   7.82590492037670      -0.112006421819291     
 -4.026161783404109E-002 -4.385183623491937E-002   7.74953618119717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.13596428344180        3.27775105444705        1.86207826864212     
   4.98326771075672        3.33098353100612        1.75345018737499     
  0.794084069007325        7.18719933699081        1.59537325220391     
   1.02623864239264        3.11240538081683        5.85291422940744     
   4.76488528316068        7.16827729956219        1.51737070183513     
   4.89256062050025        3.28915709977822        5.89768429429231     
  0.805620708702169        7.24800330472272        5.54522482318540     
   4.65219769674977        7.24218210329204        5.48857700499463     
   2.93745793146299        5.28112464934558        3.70455879000218     
   6.80086067813342        5.11876285926280        3.66393513860998     
   2.77728706058582        1.34369279302703        3.82984164962262     
   6.78984040540074        1.23899886924815        3.72300923623601     
   2.89871950784215        5.32113560878104        7.59134855221302     
   6.82491817708469        5.08529451977981        7.52896477871811     
   2.84471345176903        1.30846351026522        7.74742047049454     
   6.76784996807383        1.15340244628104        7.73079696121473     
   3.24477431902781        5.10232138782726        1.74562900950142     
   2.36242713160873        3.20194002644675        4.09025851760069     
   1.01692028650591        5.56541387250944        3.39709770715720     
   6.53951428757252        5.53625135117520        1.78861246216207     
   6.92188673838242        3.25135087647127        3.22101277939748     
   4.81186755499628        4.88551246328341        4.00216160736215     
   3.09602623282927        1.60339006082123        1.89020846574279     
   3.25477558845249        7.18839921655738        3.58008556550322     
  0.928799853880653        1.04804262920074        3.55588758125680     
   6.73074783069284        1.00484480269902        1.83611331031105     
   6.71408109259266        7.04755576334128        4.05612623807483     
   4.84824635414376        1.64893387349006        4.06542700348138     
   2.55521491158778        5.57471384147247        5.68480382923387     
   3.14849367667824        3.27429486393053        7.35974621856501     
  0.934610339419665        4.84224574510304       0.121092924011908     
   7.03933684297216        4.73936244375098        5.57577046849895     
   6.44099449814544        3.12214223974130        7.71976564870829     
   4.77517679915759        5.54638474282856        7.25148048615526     
   2.63994454862818        1.06345532144006        5.85526578820508     
   2.56584092258689        7.32395773486068       0.157542068937340     
  0.929154100618125        1.71537124239603       7.454961565049655E-002
   6.87078827749977        1.39416699560742        5.75104534400078     
   7.14160954294216        7.02208195528401        7.36427319744381     
   4.82798380911500        1.02509444904631        7.60373381001734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.678916008161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.178512253150362       0.430876190305708       0.437032882917862     
 -0.534250413332390      -0.561187634280883        1.40988298675602     
 -0.151462671145628      -0.473446720675238        1.41256325192349     
  -1.10516428351245        1.07787922981567       0.782884926257383     
 -0.111737830857121       0.307887621901470       0.662426347083068     
  0.548083417361291      -0.531879186276850       -2.07613617535185     
  0.351325158634707      -0.517331392456055       -1.37670785759507     
  0.984022100424941      -7.794572072649773E-002  4.546137086244881E-002
 -0.834466680446357      -0.497152430551889       0.447718789426754     
  0.339577091482188       0.546810732031110        1.04187643216805     
   1.47625382562815      -0.257523631131395      -0.111744344093887     
 -0.450823136768547       0.278461028004679        1.00408268181739     
  -1.38202495312413       -1.04683693301165      -0.473164869338620     
 -3.991129631573765E-003  0.455026073001776      -0.116095361767036     
 -2.086265140692567E-002  0.479059158243038      -0.387848560312304     
  2.082152125070462E-002  0.993347525577859       -1.26707856408042     
  2.673683304223896E-002 -0.286034929316634       0.188474208084663     
   1.46334257908308       0.831489888780507       -1.29021147336747     
 -0.317934587740512      -0.152531525209580      -0.268907247573778     
 -0.178790574166856      -0.410872745237222       -1.24568149838088     
  0.459526949071644      -0.373830141950695       0.346068377627389     
 -1.021312414128719E-002  0.182983676873646      -0.103080683975968     
 -0.145820444167130       0.317156518138041       5.826111867313855E-002
  0.139801499211103       0.616176091069384      -0.770507642990135     
 -0.511713603943388      -0.145509096738652      -2.411989247725959E-002
 -0.471486506801071      -0.378190441826320       0.558673712072194     
 -0.778043269976950       0.290118876159051      -0.179816724733086     
 -0.694521826718517      -0.562070486099560      -0.355618778892157     
  0.362238680806626      -0.277744242193331       0.113281348507646     
 -0.372121196625646       0.450561436411328       0.744378001416939     
  0.179153230060546       0.679163308675654      -0.318703518504583     
  0.262935410107897       0.227227662369897        1.19670127305119     
  0.135940421321906       0.548391154582680       0.723143192700512     
  0.996150252430894       8.404628491754550E-002  0.421413683963017     
  0.112723299620515      -0.286045104542801      -0.831202339368329     
  0.719992388218961       -1.18512829415272      -0.437217803491786     
 -4.265536189554661E-002 -0.606370229086428       0.145529429034973     
  0.525105874314518       0.203895410416849      -0.324602254241234     
 -0.264098768875545       0.191234701742253       0.481592546498570     
 -0.538410314042943      -0.562195380194484      -0.262967974308426     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0911626910961       -7.15348062440624        14.4549768764679     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.52554401969081       0.608423882467540       -1.34693428173950     
**************************************************
     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
--------------------------------------------------
  3.942151784296289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81502382464876      -1.574688228432554E-002  0.121851949321008     
  4.906612700677440E-002   7.77202408433250      -8.361658851767186E-003
 -4.121762108688180E-002 -4.489308843373327E-002   7.93354721193268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.992594952470505        3.46293026115996        2.44498855170065     
   4.75229242263949        3.59372358681244        2.52424969523504     
  0.800488730413285        7.51070831838140        2.08754174804384     
  0.886329050621960        3.49392762097881        6.33550044663206     
   4.54599885074492        7.56218796056172        2.18833233114236     
   4.90538225971877        3.50502895453182        6.45865853484788     
  0.409188790899388        7.35804864863710        6.09796173374495     
   4.31166649302152        7.32242476129221        6.14753693500195     
   2.69703017158460        5.51168115134825        4.31726453041561     
   6.57158346818404        5.45848124907298        4.32494192321815     
   2.61478859330547        1.53054815393873        4.31227826101022     
   6.55575196109130        1.60039777989748        4.39050771588196     
   2.77352855674070        5.48751760588763       0.353840796298484     
   6.54456288531451        5.56763093913628       0.496455923524879     
   2.73568599313902        1.63287074217080       0.183648236858990     
   6.63909486694424        1.68393146225613       0.338414369355297     
   2.91386454088667        5.18095127652781        2.29682151379151     
   2.53349038548024        3.56458935237832        4.58780123585418     
  0.823488125211989        5.67521729283328        4.09279107535187     
   6.24542493743843        5.70971948622161        2.32553308315642     
   6.84387639574346        3.55571737649349        3.95824035967164     
   4.66507260598672        5.31041677719306        4.69244305769649     
   2.91795220003220        1.78076913043187        2.35918251151635     
   3.10650048074273        7.39650065356714        4.00965706784884     
  0.704791653953620        1.35312895200343        3.98670631422045     
   6.32197781162373        1.45108380557877        2.42064851166887     
   6.32297811995538        7.41329816461692        4.49131856609932     
   4.57763616484278        1.82823512466186        4.63057598739143     
   2.54949891121300        5.88245816451981        6.21438187440818     
   2.76668238273065        3.55662342361670        7.94158791223069     
  0.683015871524350        5.37786797535307       0.598896069590850     
   6.92075773168882        5.12095362851723        6.35345049686851     
   6.42208494341661        3.62223725181847       0.671664650247051     
   4.63074090735921        5.79270280294123       0.147831690449015     
   2.26058435311965        1.29818931540289        6.23823714741167     
   2.69310624413166        7.49399055696722       0.691811123903739     
  0.811557685842410        1.80697970295924       0.532377039675941     
   6.95965033572148        1.91785037803306        6.29122859715969     
   6.86570763179405        7.52102827271777       0.257606137046718     
   4.58785869185108        1.60513031889001        7.97177116454698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.625645753229     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435430107506709       0.945399768225985      -0.923858519637291     
  0.232076684279281      -0.462779065879403       0.142879136252856     
 -0.757476311115761      -0.497211189635107       0.337030112857617     
  0.341707942002182       0.669958906258088       0.429822528817284     
   1.36380479909193      -6.517271181991460E-002 -9.262884232395584E-003
 -0.802634386518851       0.689928003043832      -0.590468253586560     
  0.805218012129959       4.141484901706536E-003 -0.302235036977989     
   1.02393546331311       0.571387074636690       0.304461626400420     
  0.426389135689499      -0.643375145241953      -0.575259859808337     
  0.705328222095829       0.310282461883187      -0.344161115051289     
   1.07445912985882       0.671480979291263       4.596451948935493E-002
 -0.336376975138242      -0.237782362412219       -1.21714209706267     
  -1.13775117406327       0.467150674187899      -0.112606176874639     
   1.28241070079158      -0.792856418418306      -0.592877313029840     
 -0.648527595313624       4.659804468321985E-002   1.26358624343588     
 -0.105053463651703       2.012971956880624E-002   1.30936698393537     
  0.213895223556572      -5.761309784584358E-002  0.302466025574993     
 -0.643900682562930      -0.638551492589555      -0.363943982399439     
 -0.978120760684687       0.571162939469276      -0.372916889525839     
 -0.189975851566866       0.357061075033223        1.10150883326737     
 -0.450368768568708      -2.098686477408592E-002  0.812406926564264     
  4.665334772511171E-002 -0.729304772345190      -0.259853876112895     
 -5.721284050774829E-002  0.783717275347420      -0.438193512890634     
  -1.06925780278628       0.446763613323895       0.324847923376246     
  5.555283434854016E-002 -0.178195151000150      -0.295543984484984     
 -6.504700112594823E-002 -0.248489198710893      -0.644336276941477     
  0.373951435009875       6.443314870468062E-003   1.06104173052434     
  0.548580909272758       0.158231204331822       0.326065789017743     
  -1.19484357202096      -0.263710227534922       0.879751267230226     
  0.430367405861869       0.212092489476609      -0.466597359009551     
  0.862960569560696       0.215788824658650       2.965101381431721E-002
 -0.629699296402250       0.775398087146087      -0.120325525139463     
 -0.436426170526169      -0.592047363504991      -0.456337280553882     
  0.544268772578775      -0.306477419724213      -0.424716563608683     
  0.371575728593359      -0.665010414047362       5.669008219827260E-002
 -0.404007667368999      -0.488862691558780      -0.649349312196324     
 -0.308278885817154      -3.872493979716416E-002  0.376320739621489     
 -0.708930944164657      -0.421115671792516       0.505930633050328     
  3.551224409718801E-002  9.882164930815504E-002 -0.416250853356020     
  0.631843375663563      -0.661645056226057      -3.153067638626232E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.99038811786325       -21.2039645107921       -31.6936102879228     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.849208049919086       -2.54719950243342        2.69332687108436     
**************************************************
     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
--------------------------------------------------
  3.942151784296289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98045031202805      -0.132009706638863      -8.646813730433121E-002
  4.839715590035645E-002   7.70206634368248       3.576991632718391E-002
 -4.009520708835515E-002 -4.367058627182517E-002   7.71750552361640     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.782359955447285        3.62277543775190        2.20108005301565     
   4.72164032927421        3.56983115564065        2.22097287116368     
  0.383672497353207        7.52532331675124        2.14239912719874     
  0.613072632581714        3.69952018435069        5.94145141598696     
   4.43783743902163        7.53128271613961        1.98712151553806     
   4.62621579920142        3.69796069355049        6.02597369596784     
  0.568640859890767        7.36788610182923        6.03098355075958     
   4.73119242365360        7.45007902178453        6.09993067570794     
   2.59256091717051        5.55211745967046        4.02551982022723     
   6.65092381876032        5.50236882730945        4.04180744784883     
   2.66134081778696        1.68638623658307        4.04390635569443     
   6.61179840234237        1.70521173312003        3.98890203855323     
   2.57209102458645        5.50676341733826       0.193998794140221     
   6.67832504970754        5.54706416689640       0.226094052456711     
   2.52718841872262        1.71296975937997       0.194379812064531     
   6.68408795619975        1.61044965076313       0.172616679710988     
   2.87055818436195        5.20003561712676        2.10595513835657     
   2.34726988160335        3.59517747981871        4.37059228931816     
  0.498467233192067        5.85062741319029        3.99774968692827     
   6.49585948293567        6.00869259316790        1.98867358377925     
   6.76026769462651        3.63074847307283        3.66423483706113     
   4.69017158797579        5.25929615993273        4.31944135894310     
   2.92400918044566        1.98578376910945        2.07745099512789     
   2.80196457802305        7.47435230604031        3.78728935265311     
  0.520400229291533        1.50935944491771        3.64689138884914     
   6.37638133799600        1.30269120175064        2.12164361158041     
   6.39503764523975        7.46682060425877        4.44611904103207     
   4.56437004273564        2.05014095383204        4.33271853024106     
   2.31747210272303        5.76608738311270        6.00648316471221     
   2.78725051243974        3.61223465152260        7.68633645838251     
  0.610217493886112        5.35516157980337       0.533220962763252     
   6.93407863139710        5.25330582074705        5.99435130817511     
   6.35411220356884        3.64822680128632       0.483973339677446     
   4.54769506768220        5.78649913480812        7.69494848174405     
   2.26299302054885        1.41528991906620        5.92908194514292     
   2.32600759356716        7.52967005942357       0.446712356524879     
  0.632214495342532        1.90678972608760       0.451338151177341     
   6.85923343142809        2.05448044045124        5.92726906899682     
   6.82643622647606        7.38676173223068        7.47544717371016     
   4.58321305821116        1.40803438844431       0.106293269053551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.587560843109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157238715962991       0.100508665010965      -0.474962290633675     
 -0.103691654164014       0.175545527274720      -0.253870567702517     
   1.37633724417232      -0.224846913033372      -9.318515687206341E-002
  0.461115351112334      -0.495422068612921        1.19335320826996     
  0.155320006994661      -0.453508867740425       0.277324037709357     
  0.171272087935101      -0.456834253577494       0.738523815110395     
  0.666046126763969        1.27564712210544      -0.818429268303976     
  -1.06001578179751       0.285166943373270       -1.08487550804870     
  0.515897695818715       0.249441987381842       0.615456170036924     
  -1.25388567552844       0.923086881860082      -0.135234525939639     
  -1.08054428304601      -0.372913504658119       0.530574128669238     
 -0.578322769362009      -0.575922390451172       0.469490847815626     
  0.446515172022642       0.978201509746158       0.486762129460434     
  -1.17374314284930       -1.04258488188011       -1.34487281337424     
  0.825769227222216      -5.491348267905349E-002 -0.738730244812067     
 -0.700241928117122        1.79523478615768      -0.337605590100734     
 -0.185314103704652       0.487752096392738       0.859759150779757     
  2.275574007020746E-002  0.570241800215016      -0.985179353301297     
   1.81237703595885      -0.313446524640818      -0.417594740391546     
  -1.10037655877764      -0.588477390798291        1.62994112936694     
  0.671665920076553      -0.331240871019437      -0.159727094782887     
 -0.823349495982789       0.348748474275094      -0.376850604392773     
 -0.428320970306309       0.137000309077216       0.617456675158802     
  0.431149076907130      -0.191400242589220      -0.108308722452552     
  0.902831897270289       0.848830197970742       0.986668803878495     
 -0.416031747410591       0.104737334433797      -0.718703388182267     
  0.331651071437206      -1.473321854225122E-002 -0.448040594366205     
  0.558302495686534      -0.598008719024052      -0.362235168413938     
  0.318124690542816      -0.347903795697575      -0.532044378493527     
 -2.829686350510584E-002 -0.451408905835662      -0.650893108258201     
  0.615620817547537      -5.858373122220170E-002 -0.250965621176948     
 -0.633794230964167      -0.440527741931935       3.274853370775899E-002
  2.276674593400512E-002 -0.675130040871527      -1.109807344389159E-002
  0.203055647614864      -0.222414369120042       0.202461872424217     
  0.365850299275188       0.114182847808818       0.547094089041868     
 -6.903209872574118E-002 -0.966485881719876       0.442179679636873     
 -0.807122009174609       0.349225264874083       0.359974465594765     
 -0.688526794816850      -0.535858609752296       0.199885514294274     
 -8.047559088911568E-002  0.494906271967615       0.782660093459032     
  0.486734061193487       0.177534605933127      -0.668484024029939     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.58351120816656        21.9850915596400        12.9802206332029     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4599168632487       -3.39535315018591        6.58475245364186     
**************************************************
     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
--------------------------------------------------
  3.942151784296289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00245784073056      -0.103690715637081      -0.141966341999643     
  4.822138597310561E-002   7.69193990184651       5.745662472201752E-002
 -4.019035682877563E-002 -4.377422072715759E-002   7.73581989834046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.772969150080660        3.64268092849543        2.22214885524978     
   4.75702168087744        3.61879595174715        2.21388828369067     
  0.395437284639579        7.53533591834105        2.17864397430535     
  0.619512578377216        3.70712994671129        5.93611014375897     
   4.46412746981490        7.54229907583772        1.94410473594559     
   4.60315591255221        3.72777361108533        6.01298312996648     
  0.616733184799290        7.37074892285254        6.04329290775719     
   4.68375785852364        7.44682207456496        6.09509615994591     
   2.61473996726637        5.54762784870047        4.05639804205744     
   6.58333521124996        5.54624274116628        4.08222011429256     
   2.59947113006786        1.69882278092757        4.05926071465174     
   6.62815974781252        1.75652663308599        3.98020957662438     
   2.63540370989778        5.55204115837803       0.219492196693357     
   6.69700661661717        5.51877907105104       0.172485101017091     
   2.49112367818666        1.76133025628744       0.112686796614059     
   6.66210137927724        1.64195498347789       0.116911906461966     
   2.89291415437618        5.17021825360947        2.14198259452006     
   2.38153757123687        3.65145279960058        4.35906197912577     
  0.624462317311853        5.82617377357967        3.85938156900978     
   6.33722252529538        5.94100905825397        2.08962714268499     
   6.84178437673346        3.68542465941102        3.60167397558385     
   4.58744603435104        5.22751796878986        4.30270890648302     
   2.92605221800990        2.11725012377952        2.09669002931440     
   2.75453102620562        7.47357780286782        3.76073626982274     
  0.589207870378451        1.55452378720830        3.80553747819834     
   6.27062169162221        1.39135974179999        1.96802357613117     
   6.33655143670457        7.40422722964635        4.38243275882901     
   4.71486532717236        2.01721480218053        4.24816198563133     
   2.28464585467887        5.78695384075116        5.98041986527686     
   2.68801491964445        3.63769064659655        7.56957148967324     
  0.636277804832425        5.45687631232369       0.586467170842924     
   6.87554213968418        5.24812122740877        6.06148125606924     
   6.23305013670806        3.57814422462472       0.423777682047604     
   4.62591200898089        5.79701642250638        7.67759211672548     
   2.18222007447543        1.43821386403351        5.98278395857808     
   2.33490166984971        7.47031347269177       0.445362856873536     
  0.576233331962984        1.93462011132131       0.331061672352495     
   6.85872075710575        2.02167480473170        5.92923588185681     
   6.83198883579554        7.44368659215620        7.55711867288641     
   4.63866142163833        1.38617903474837        7.66084317837307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.819734404664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.304241236590760       0.514281389237013      -0.737234901326768     
 -0.224478694216420       9.937218586524944E-002  2.915888885167453E-003
  0.379832378929369      -0.569189468480780      -0.142800533117364     
  0.181008911219121      -0.835068204658055        1.14902945397918     
  0.174494217009441      -9.514038679225292E-002  0.577120015080088     
  0.387764047719800       -1.06932551570417       0.851662439128331     
 -0.446797624060782        1.15339080557435      -0.221340769934624     
 -0.456281176271879       0.488574246998034       -1.34252863557122     
  9.056647147970329E-002  0.565063960799250      -0.202939239999040     
  5.229145631117661E-002  0.406295288299837       -1.11825396378967     
  0.193941290289811      -2.186305511805983E-003 -0.278359749687944     
 -0.554692424358154       -1.12617652925815       0.216796543574680     
 -0.445703099085591      -3.749403149168748E-002  0.122563505780592     
  -1.21541344382151       0.102627916213419       0.747778648587635     
  0.731257480727663      -0.510508781940669       0.567514568681677     
 -0.992388013261293        1.60070763900544      -0.884350350319139     
 -9.413602461236445E-002  0.683719843683091      -0.122931243015171     
 -8.534802245379450E-002 -0.668401364800898      -0.362011307334519     
 -0.483804031767008      -0.271971008730809       0.279519271846071     
  9.934147067935069E-002 -0.335049495352697       0.139372748216468     
  0.382762880031767      -0.371640343009922       0.644210458871554     
  0.308991629768161       0.490969038692995      -7.144381540817457E-002
 -0.830795123666563      -0.690349341464521      -0.195800048138003     
  0.665959951692389       0.487735057956784       0.117602983176912     
 -0.307293632658953       0.342962495202365      -1.422966045038226E-002
  0.675152783667905      -0.287055558568310        1.40140303627284     
  0.690152069897233       0.615410543287634      -4.917562038276980E-002
 -0.849551549718894      -0.201846516744068       9.820138483246012E-002
  0.650177583583090      -0.220177344644222       0.231620370548678     
  0.214934785768930       3.153574724373088E-002 -0.280905859598219     
 -4.124163644391220E-002 -0.389376642461831      -0.113397983100633     
 -3.316727326623883E-002 -0.307039033013427       -1.39540728706005     
  0.954332137185874       0.583965021825743      -0.410052076440548     
 -0.497185811545115      -0.413963909524418       0.227704424562817     
  0.835700055694737       9.946472440247360E-002 -0.339843623221508     
  0.247066538357874       0.347101411293369       0.494061093053220     
  0.505227946400657       0.372340332179885        1.16796358932561     
 -0.297922111273741       0.101265676694874      -0.782805305755851     
  0.443226899460952      -0.833844184059580       0.207118944571708     
  -1.31737922780441       0.142039663219695      -0.183019814480949     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.8735953754112        10.3786985988625        2.64419625298386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8894494142458       -8.97777096829458        14.2770922053437     
**************************************************
     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
--------------------------------------------------
  3.942151784296289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02362830968479      -5.885881464745694E-002 -0.206802655887867     
  4.810803545166698E-002   7.68851669666748       7.524038105776018E-002
 -4.041358701907349E-002 -4.401735685219080E-002   7.77878713437173     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.783949219427451        3.69238534203471        2.23648246563340     
   4.78589835258632        3.71314393081844        2.22807517553359     
  0.432537605901221        7.55686367649150        2.20376226020183     
  0.645337210796910        3.67774651759703        5.99708273395821     
   4.51238917919944        7.57285402788654        1.90279818258662     
   4.57032351634474        3.71284703296202        6.02832110243024     
  0.682381342339686        7.43015729359662        6.04641804009187     
   4.56283267509507        7.47966001468781        6.01287768539680     
   2.65011401559035        5.62778805198845        4.04659015381942     
   6.49715544372698        5.61618923358479        4.03375273327567     
   2.52409742106249        1.74423167834439        4.04444358193294     
   6.58471060957229        1.71078895474552        3.99362952435800     
   2.65120055935355        5.64947133593423       0.258479999198443     
   6.61218150673242        5.50208281792114       0.142929121305894     
   2.53010984728935        1.81800997388459       6.747323738247395E-002
   6.52926184438195        1.86755771115774      -2.002197860837182E-002
   2.95342998496119        5.31890678745178        2.06984061831188     
   2.41455350877009        3.64863185474736        4.27804403694911     
  0.658030062446844        5.78589688462613        3.83411418919809     
   6.13406940115604        5.73812571677068        2.13202738679117     
   6.97388127243677        3.64770640691549        3.73212060145302     
   4.59430654976262        5.41302527641066        4.31239548195023     
   2.71770444311822        2.04934153405209        2.02857952042205     
   2.88895386697466        7.54204633992826        3.79842412513902     
  0.537294594394719        1.61755820700258        3.98628420036444     
   6.38681856085157        1.46919662098771        2.03730305814199     
   6.51025963578079        7.52765432735809        4.34427807763919     
   4.53522211483683        1.96095465349427        4.17618830673426     
   2.43129290091922        5.82755020024761        6.10016097867012     
   2.65452193905599        3.66266284073963        7.42847353159771     
  0.602381698749678        5.45326262198812       0.530500670681585     
   6.75321101882802        5.18940876712424        5.88498053826042     
   6.36828772156337        3.71148869805279       0.231441183188321     
   4.63464077230930        5.70565647270830      -6.166453517143850E-002
   2.28857561259113        1.39399809868052        5.97257765629553     
   2.49095302546789        7.63190220998188       0.533288869362970     
  0.522437695794098        2.14461349726968       0.531902351547712     
   6.78703201471536        1.95069323993496        5.90620286156684     
   6.93335237214076        7.40146511484613       1.998180172146929E-002
   4.40363816459162        1.54081853599628        7.47649509305304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.385643061047     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.153651474864972       0.241938521236078      -0.157775198534240     
 -0.415427245757507      -0.708954078490781       0.175740023521095     
  0.103813143770188       0.304025677877311      -0.503780367522187     
 -0.466706011539878      -0.148596142696074       0.469126972036337     
  4.831466348877723E-002  0.315547916411550       0.603133048306527     
  0.186370356969999      -0.306436113114144      -0.262393078169098     
  -1.27083660400195       7.243182027018211E-002  3.232561753209963E-002
  2.872917185770669E-002 -2.562200039985594E-002 -0.879918127712604     
 -7.255804957035374E-002 -0.269557814565741      -7.807965153588076E-002
   1.61062854084103      -0.143925686618855      -0.617601722247452     
  0.895887449197601      -0.262170989900298      -0.601981699668575     
  0.103534056779729       0.706269302007473      -0.122494171955091     
 -0.499889881857699      -0.674979928999340       -1.17076578408327     
  0.294041132113443        1.37261904014546      -0.197826283522242     
 -0.242873584613016       0.670778711417867        1.01909009309826     
  0.919044390806383       -1.22948053228023        1.15552666286802     
 -8.644924033076931E-002  6.168800220067958E-002   1.09976455965305     
 -0.231539974892655       0.467036289751242       0.226742017103408     
 -8.668419814022015E-002  0.501630039046222       0.412966234378848     
  0.681613989286395       0.264747139341727      -0.276405394623878     
  -1.19806650935507       0.280342907373379      -0.205082113501692     
 -0.440940598744153      -0.253969179814614      -5.007245361944038E-002
  0.534319528127167       0.491377886447724       0.147531217814331     
 -0.288540208622949      -0.162496583067813       0.256225196041568     
  0.351786118802122      -0.541099712454621      -0.413008933831981     
 -0.494610259981504       2.929668663634803E-002 -0.614811525801602     
 -0.469969475347380       -1.06841532443602       0.163555336515172     
  0.536279399068581       0.208199384063482       0.157150682578162     
 -0.267455498142038       0.631245101522038      -0.998192318218279     
  5.325552151376870E-002  0.350565355243022       0.808489934121321     
  0.294507232962066       8.173802364932442E-002  4.539868224315918E-002
  0.584537667782805       0.439053995721867       0.858606188186526     
 -0.549056489570102       -1.24590045525212       0.492587261631940     
 -0.150691952672859       0.755921459591262      -0.200602441360624     
 -9.230171161135631E-002 -6.595154513640401E-002  6.886612552522295E-002
 -0.720281520936118       -1.52649912806619      -1.847065195226984E-002
 -0.148980090461310      -0.745513955574390      -0.927450012463979     
 -7.848861090203398E-002  5.872688527298438E-002 -1.133540655353703E-002
 -0.434917661353890        1.10834133743663      -0.616012115855478     
   1.62960877337906      -2.989979921064395E-002  0.733002910699593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.8677690419060       -7.02834406490411       -15.6179278649626     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.57332420397474       -7.40646903506186        29.0203897686188     
**************************************************
     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
--------------------------------------------------
  3.942151784296289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72848871498828      -5.627842240951344E-002  0.308882137231689     
  4.934714459997228E-002   7.81910458324758      -5.270691543277674E-003
 -4.122234209900232E-002 -4.489823042922059E-002   7.93445591001887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.688000587059712        3.83005692698196        2.28119194903214     
   4.55055744977849        3.80495584763919        2.33741394854759     
  0.260064087708015        7.72585919318589        1.92573610942897     
  0.706239962638781        3.76945364542099        6.36835850297470     
   4.23673061368858       5.917869153055671E-002   2.16771713806984     
   4.70261263980021        3.85013908270324        6.28545482532511     
  0.449523022197782      -2.684833784273048E-002   5.87970531499639     
   4.05234998166472       3.860562780993926E-002   6.20187912486399     
   2.54451094577810        5.72960302099128        4.15753892088897     
   6.34611471572839        5.89698240120295        4.36809129317293     
   2.52410610587120        2.01485557677114        4.16321071347343     
   6.36974650313682        1.85432942153529        4.26646798884786     
   2.57915251165460        5.78613242613377       0.328179355871810     
   6.44263074943173        5.86326870467032       0.313928847217516     
   2.65917823268997        1.98605135937396       0.273173262836643     
   6.34783990796448        1.92943889332260       0.383609014044815     
   2.95566462770479        5.60313016202227        2.33122852517423     
   2.22606995188648        3.85625331986060        4.45350121298342     
  0.646342671161721        6.16275674155193        3.71248287949972     
   6.10537414244447        6.30977325505544        2.26678866737468     
   6.48451239573243        3.93746774266486        3.94397828513958     
   4.48559674180783        5.53002083064959        4.71434493561619     
   2.81644482649738        2.33775360558744        2.13472037297691     
   2.81996783110904       5.561024363925481E-002   4.14603991930119     
  0.584718720496574        1.81230880403160        3.93258178589676     
   6.00119140660445        1.65703036917283        2.36484615127515     
   6.13722493469276      -3.823426755260564E-002   4.79568302025386     
   4.47680445181694        2.11837770795776        4.59453978392559     
   2.20463267789502        6.10291292500829        6.28996325781050     
   2.83804711517574        3.84971870734668        7.85186005070571     
  0.638216431376189        5.53903044884350       0.531254403580220     
   6.79822904534251        5.50226580632218        6.28273237696926     
   6.13046049259666        3.91706211478821       0.598366465170823     
   4.55802195510170        5.95788843244187        7.99566577965309     
   2.32729033283207        1.61655090478305        6.20607308696286     
   2.23596142397813        7.72511016090547       0.537593489090898     
  0.590603604062733        2.17392575311128       0.441479904568115     
   6.51247391475784        2.05841095879678        6.38557336428229     
   6.64622114772450        7.67699233355173        7.98569540286739     
   4.54318926831815        1.56476168893234       0.243482122053482     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.368789321845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.343167044940262E-002  0.748227947347180      -0.332827995151608     
   1.06161843817630        1.25912132815859       0.360844995958058     
  0.943157700627731       0.281863722385808       9.308743968444821E-002
 -0.175875552953018       0.492832428279126       0.333905989078647     
 -0.195025802974027       -1.11480990942420       1.273875155634792E-002
  5.741401755443750E-002  0.618560151991998       0.369273095929510     
 -1.258381556821814E-002 -0.230246954622520       0.157436727589590     
   1.41511414490488       -1.40898471786114       0.142765071172309     
 -3.405651705489577E-002   1.43444817279795        1.32855473821670     
  0.772649449781719      -0.358263543480453      -0.558611076904568     
  0.187964982641695      -0.961902388343947       0.855186842577889     
 -0.449128614970773       0.674233863075209        1.64993300038709     
  0.248407815579106       0.815154751419444      -0.715248528755410     
 -4.984201310794459E-002 -0.434050933788601       0.119616014932682     
  -1.87571108842467      -0.713064995518276      -0.452390594525669     
   1.43582335858599      -0.245561248833931      -0.242733120565086     
 -0.333436523492524      -0.203615476151297      -0.661157908281271     
  0.268825351954386       0.276469768061485      -0.242823226722138     
 -0.325063399565867      -0.231227627273205       0.294025851487673     
 -0.380515780257829      -0.432656483497811       0.928867003167135     
  0.255900224919887      -0.603366870997727       0.101439305387574     
 -0.738804623452418       0.268090564748009      -0.439421174675778     
 -0.814874091830508      -0.637680023302384       0.901027597615711     
 -0.359293233040552      -0.434523818568951      -0.806596765601801     
 -0.192866389454572      -0.493570705186641      -0.666418456381501     
  0.962427739148043      -0.169010024960741       0.185142551303214     
  7.428932004186582E-002 -0.503177218111834      -0.961173290180074     
 -0.659919382610190       0.225954370171122      -0.647755356096622     
  0.157444666265252      -0.455086384965729      -0.875863480383489     
 -0.181795511968298      -0.121982072244906       9.901858797485551E-002
 -0.148914641867538      -0.405887813412074       0.106062371001593     
  6.955789377045077E-003 -0.385467646648947       0.363743759647191     
  0.163950484327912       -1.02962104129952      -0.272601322433902     
  -1.47279085132792       0.429023243719879      -0.312176359563237     
 -0.449865296358412       0.706134419535830       0.433894825583840     
   1.06738449721962       0.528329834863792       0.304454998167240     
  0.168953677137955       0.442582174506079      -6.717057129699644E-002
  0.616954950367954        1.07332925135010      -0.347047633039806     
  0.545819501793257       0.970819881017632       0.286566883704211     
  -1.48728242138426       0.332055701249023      -0.826893366048543     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9402588501392       -11.7302178277340       -21.3686347842374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.18679619113396       -4.58452426043448       -11.7396182923584     
**************************************************
     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
--------------------------------------------------
  3.980604553750484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76562989384207      -6.585230862364855E-002  0.229602110420708     
  4.926786416869322E-002   7.82589855392246       1.840026476659535E-002
 -4.095844954403064E-002 -4.461080598562408E-002   7.88366200225432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.712209254795313        3.84894372796852        2.23920085947538     
   4.57134644839284        3.83259771123613        2.29920535766551     
  0.219452213125584        7.73253122592950        1.90319582654921     
  0.705294649623389        3.79844197177874        6.35102504519911     
   4.24772095859483       5.935922413654106E-002   2.11541134570990     
   4.70915497768178        3.82694037408296        6.25745524368829     
  0.487600297743581        7.76194857318566        5.90231031040389     
   4.11327326423478       1.264631465752124E-002   6.08701113582702     
   2.56521988801070        5.81796928667010        4.19600308235026     
   6.44796053416670        5.85617975456944        4.23571644929541     
   2.53199335067501        2.05756111121013        4.16060637103231     
   6.39394698242744        1.89479474357862        4.14480790482153     
   2.55963954799078        5.84715203257781       0.321095763437611     
   6.51730956893535        5.83914665694024       0.254766923367273     
   2.64903081916252        1.90422460944636       0.160964946757740     
   6.47479390053026        1.90193362917462       0.299307255442383     
   2.92667484370410        5.57898014094566        2.25521440800266     
   2.26094458123115        3.89424656995275        4.41486445271156     
  0.604156770417951        6.13349029334144        3.76784396992946     
   6.12753846419713        6.20160999123413        2.34459422771895     
   6.59366005700765        3.92529187815005        3.93716331706965     
   4.51549892274182        5.64676839486898        4.47458431736832     
   2.77754001645873        2.39018180796978        2.11277176788453     
   2.77712015386501       5.333535040899308E-002   4.02611666262502     
  0.588497461487300        1.79645461376063        3.88202002773496     
   6.12261962337752        1.59602527527152        2.22005125364756     
   6.25985900712093        7.72423829864969        4.68790746729183     
   4.45837042193595        2.18811120204792        4.44839466744920     
   2.15736895849838        6.02723578363506        6.23825956504708     
   2.89083897670820        3.84625133063406        7.75943444644603     
  0.543078671061248        5.54940691974151       0.577630561814631     
   6.87709823444345        5.43212158316137        6.25350007529709     
   6.21435167318991        3.83830298904016       0.482327249223672     
   4.46083194481596        5.98172648663653        7.91383681651186     
   2.25669088935793        1.73556811617531        6.18945280401749     
   2.39869520708197        7.74412714116629       0.590820049792538     
  0.585275072496021        2.23753246975291       0.463401303432238     
   6.68838405398357        2.11485304438369        6.23161878699337     
   6.66475223143215      -9.674960012172282E-002   7.91808603160515     
   4.41585980465866        1.40064955313143        8.01526804377508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.862913296100     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.389802266961919       0.465537555596127       0.379157297124274     
  0.481440994709114        1.24499131765994       6.275080664360445E-002
   1.65163480012439       0.155913678172449        1.26685057896198     
  0.328584745612377       0.244130163117682      -0.185831535932772     
 -9.772811826616926E-002  -1.32492764847229       0.179840177083464     
  0.140701580693664        1.11107953236657      -0.212603004748760     
  9.658522706516730E-002  0.227136060060017      -0.871226507241519     
  0.890528750627139       -1.27884956350518      -6.921892066492258E-002
 -0.278615994731488       0.248783237227428      -7.174137539196274E-002
 -0.293254058750021      -0.484699597359545       0.803115501872627     
 -0.601707055763841      -0.992387415754733      -0.226503056854878     
  0.581828733682586       9.692193035422471E-002   1.87530461141817     
  0.551004756648894      -0.499658705249402      -0.733835365882098     
  -1.58356863865071      -0.459449459074074       0.470194755828976     
  -1.98174365928993        1.07520131689741        1.27259370827677     
 -0.722957983975236      -1.124619746213633E-002 -0.452290729229844     
 -0.406040296388121      -2.110498021073447E-002 -5.240583861998853E-002
  0.207676498093656       0.363661247141042       1.865198404023676E-002
  0.608657742229297       0.193676391535127       3.845433888734383E-002
 -0.338820288812132       5.383475285898733E-002  -1.08770156363023     
 -0.232477206115153      -0.884370608287725      -0.339009417869129     
 -0.591132735415710      -0.444134896932991       0.613036711257246     
 -0.111816110586697      -0.928769190312719       0.432064515636110     
 -9.889717172993558E-002 -5.169009066262337E-002  0.135471287949098     
 -0.357532102178172      -0.404357118219972      -0.656521418722746     
  0.286511337428010       0.180083041429136       0.409379474138106     
 -6.238452653230996E-002  0.636439504611304      -0.510210475699222     
  0.165527178199740      -0.223253934877795      -0.141637930016657     
  0.402544244426739       0.419355445157886      -0.607669987773190     
 -0.530932306232298      -0.110084710760810       0.412010130381558     
  0.809081779796772       0.149642731756230      -0.254026833254647     
 -0.777674507343945       0.556488802594775       6.450690487538270E-004
 -0.537962869171166      -0.168247393358560       3.685709623984443E-002
  0.808243314315196       0.317682453247506      -0.388815990104542     
  0.316761233510068      -0.806784046724674      -0.512768791763841     
 -0.745262623875370       0.360347814454204      -6.706872875565992E-002
  0.674513059064947      -0.235267684254875      -0.183885394590153     
 -0.475301232186404       0.339212172778146      -5.872964626383778E-002
  0.234908327239498       2.534169060067352E-002  4.195556581898631E-002
   1.19741739042230       0.857592228800227      -0.763891356584764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.32988847421109       -16.8598548316872       -17.1637156806207     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.72403659000117       -2.97746135021641       -2.12683616355743     
**************************************************
     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
--------------------------------------------------
  3.980604553750484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87063338351399      -5.915435703340757E-002  3.751364053280727E-002
  4.898785482097427E-002   7.83876224074641       8.839483857654504E-002
 -4.042886961308898E-002 -4.403400222936363E-002   7.78172872049830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.812668471045188        3.88620281173922        2.19533256018357     
   4.62945772397826        3.98510812249855        2.26384906372776     
  0.290948800442273        7.81440167327495        2.01431996472111     
  0.734468810840521        3.89157696187417        6.27171278071214     
   4.30092715857362      -1.699509813340338E-002   2.00728062226565     
   4.72598779393146        3.84262344180765        6.16221457932457     
  0.494053673542258        7.72394406871400        5.89837849529963     
   4.40996024251830        7.73584390170423        5.88872846023352     
   2.52880449619296        5.93377120295372        4.15414629021196     
   6.53756432245999        5.76680145253692        4.11597337058102     
   2.46027688227546        1.95970458703817        4.05545767445442     
   6.54582853672597        1.93226902701816        4.11231486620736     
   2.62016682241240        5.91193681360466       0.175168928900160     
   6.45635739211336        5.76174140801736       0.226902576828269     
   2.49148704030170        1.93444717668128       0.164028934572010     
   6.57758011061233        1.87054913302524       7.791929589286663E-002
   2.82200032245418        5.59729071190295        2.10220268253717     
   2.26405535108339        3.93631426344323        4.39944645340690     
  0.574861059404466        6.09218879865345        3.82727338421120     
   6.13171660276355        5.98594808215550        2.04105942581454     
   6.69873453748276        3.95977777846313        3.66805332793215     
   4.61230829613655        5.66917858885123        4.37758287939181     
   2.83509237915229        2.12386997349508        2.10460907564085     
   2.75882851363412      -2.327925845548490E-002   3.81384806692814     
  0.561405556655684        1.64815265987428        3.66777172969529     
   6.25142848141039        1.60073796864016        2.01819011709590     
   6.24699682326777      -4.192268884198608E-002   4.25268292576590     
   4.55118623712715        2.30018542813506        4.21721741224065     
   2.28932273815261        6.25951946706403        6.14668024244275     
   2.72063990047350        3.84908079075875        7.74238338135217     
  0.670942439227712        5.65614353222256       0.408350113155988     
   6.67044419727711        5.56440012622045        5.99887629582091     
   6.24946457427374        3.90112769870638       0.417688160602960     
   4.58075262455748        6.15006744752582        7.58674179111210     
   2.17557985513884        1.53022278529938        5.94771582166860     
   2.25920539935447       4.678979428247230E-003  0.419081870609687     
  0.568745344742104        2.23425966212146       0.333263867928235     
   6.79396155544134        2.26298967249063        6.00398917910556     
   6.86205698863436        7.63741652464606        7.71595428400576     
   4.63304585710757        1.81268690500429        7.38925067958816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.587004936722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.279195185044386       0.591344079715742      -0.183662844353388     
  9.425827012378389E-002 -0.973245181794009       0.281793862983640     
  0.507419425511057      -0.631092643562153       0.112000208482192     
 -0.414425970691800       0.436917913824455      -0.299833998055334     
  0.479401421408162       0.215286591415575      -0.425933560465623     
 -0.260527257857843       0.383769003236411      -0.526905801414630     
 -0.220609360547138       0.413214952837979       2.735764312112077E-002
  0.160636605510426       0.595968998768560       0.362392226706163     
  0.251685363980427       -1.26888041054987      -0.412126583996064     
 -0.440199714434849       0.766998926852148      -0.854674355465456     
  0.958211853972123      -4.848157557960738E-002 -9.719125209428335E-002
 -0.925375420878475      -2.733002761634995E-002  -1.39616057064718     
 -0.385213399128009       2.943555341720375E-003  0.844050225733830     
   1.02393007838589        1.06887322070287       -1.22664583594279     
  0.969581848511547      -0.303647910818072      -0.639187653775082     
  -1.24097311965629       0.308244791720761       0.412055362308853     
  0.224790771061242       0.100580256628136       0.789396205556477     
  1.204734337971329E-002 -0.344745422398253      -0.427015150654198     
  0.724553196317779       0.318721221136659      -2.983448621167164E-002
  2.972818264386072E-002  0.966382002571755        1.31601489683997     
  0.289266758195149       -1.28193063206528       0.438589809393115     
  -1.64729005469886      -0.201352679685065      -0.396512385328383     
 -7.869647779937529E-002  0.511454888756468      -0.428583473948172     
  0.159756776601536       0.457161247976505      -9.149818823485198E-002
 -7.143516627993055E-002  0.648228299065068       0.393499451800791     
 -0.234377165651246      -0.417751923019411       7.395724028808615E-002
  0.140605563067485       3.907413320963483E-002  8.749030956720254E-002
 -3.873423722245830E-002 -0.370538159959096       0.304346611943559     
  0.303998502566431      -0.849332210606396       -1.66853961117840     
  0.302091842665121       0.304364266676703      -0.360983250116070     
 -0.424615516043449      -0.656816801488302       0.349666827316356     
   1.11829237536882      -0.743912327733385       0.627618816352888     
  2.916102149925643E-002 -0.654680246619039      -9.516051599444632E-002
  -1.08231774945151      -0.372815030402692       0.783217960978959     
  0.240109792374447       0.737817519444688       0.567796073203253     
  0.404627408706952       0.215580364626923       0.412448040804362     
  0.529903451072527       0.151137109883849       0.879784082675814     
  0.235358725982365      -1.855190657029208E-002 -0.767949245735551     
 -0.380335124511713        1.13297006401592       0.389162329356147     
  -1.06229687794613       -1.19607588254735       0.887417787939820     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4399514134394       -26.8780592303403        3.05077923668423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.27179159977599       -16.1505941111610        7.53910858333286     
**************************************************
     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
--------------------------------------------------
  3.980604553750484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93557441278242      -8.355541203927797E-002 -0.137204924440597     
  4.797220852476607E-002   7.75909744102660       0.187849131853651     
 -4.018395709709913E-002 -4.376725031723105E-002   7.73458808120123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.852604359460913        3.87858635909440        2.21428432472720     
   4.65505807651302        3.98397237326246        2.30198806902880     
  0.424273103985710       6.505203341696322E-002   2.05856248094714     
  0.718971470491430        3.93626235850292        6.15426372123540     
   4.42999384851951        7.69311031162705        2.02912955866795     
   4.64957046111646        3.81232883619916        6.03938594266412     
  0.524365495910099        7.67773152093029        5.93427609353316     
   4.61527982222749        7.59785682969720        5.82842333460558     
   2.54974099624503        5.69563325730620        4.00744279696326     
   6.49812550401327        5.74791648562910        3.95373210550994     
   2.61598474110780        1.86676130931392        4.00812236228476     
   6.45891646704289        1.88433032143843        3.79362067886752     
   2.50997276385372        5.84735989389910       0.200476294953193     
   6.52782263638154        5.83073518757768       0.145711749474414     
   2.56775361300827        1.90127823675954       4.278843679024342E-002
   6.32626928106707        1.93796578530349       8.755782211262908E-002
   2.77024907072389        5.53023742779315        2.03114811289229     
   2.29019761572565        3.83505878717862        4.13623455647810     
  0.514116112094370        6.11112297583267        3.89596945048646     
   6.31403694397383        6.20569781499360        2.03020987995964     
   6.74229836066772        3.85654005723119        3.61484817122106     
   4.59829018239553        5.40425520747331        4.28920186385254     
   2.93746619935501        2.29916790545348        2.15330697946181     
   2.85463390330596        7.65420568940564        3.90159539321324     
  0.523846991704223        1.60411483302901        3.70489409527406     
   6.15214070730946        1.56642023691559        1.99883776748659     
   6.41298846120898        7.66625682608433        4.44682714064493     
   4.51051450233882        2.04194785728754        4.36823741473888     
   2.27931108149190        5.91553274273924        6.02819176900191     
   2.79184842315978        3.81800620633723        7.53818956318205     
  0.549733921504996        5.67080716593350       0.487304739109018     
   6.74904767627559        5.42367335066421        5.86184895140987     
   6.12721643856328        3.84971532180400       0.353673867412016     
   4.58439972124257        5.89213849856882        7.74650932362693     
   2.14281642914325        1.67837863003917        5.87463563294807     
   2.32610263979743        7.71631403162241       0.596180016173445     
  0.599026194842810        2.13855079230572       0.602904854301534     
   6.83189971083406        2.12345513826635        5.90182886166566     
   6.54585930763530      -6.050181622837011E-002   7.32535499519144     
   4.42375545631513        1.40563231253284        7.52513914191979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.392105707258     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.900676510681890      -0.310660510986949      -0.421567347099194     
 -9.117759390085727E-002 -0.881909853987553       -1.31017267850672     
 -0.325944738248007      -0.574133909811822       -1.42796496480985     
 -0.976068043860440      -0.889144058843013      -0.201904559015617     
 -0.263984471854959       0.396776966212334      -0.934289959161880     
  0.371956053885443       0.101315914042669       0.317527028881233     
 -0.489983445943212       0.710567052864363       0.510059650800896     
 -0.595134597113792      -5.529661525019179E-003   1.39312746079698     
 -0.134638709143728        1.44495643561435       0.746954332737250     
   1.26196427803031      -0.109709550804284       0.329698683055740     
  -1.05008950937738      -0.103823680329996      -0.109099791048315     
  0.797428656680565       9.800874310520488E-002   2.19823977786419     
  0.909496962217949      -0.216464390444297      -0.353103297925339     
 -0.102957051102419      -0.419967558690380      -0.751277835796843     
 -9.640318268168131E-002 -3.205405532876923E-002   1.00673698451908     
   2.07981007797492      -0.773516780549928      -0.436619739273306     
  0.412487542339862      -1.001874268408462E-002   1.57108951260227     
 -4.096342394711792E-002 -0.409901378627913       0.870120878846319     
   1.13349299229746      -0.471820243439194       0.151214059340944     
 -0.220174641410230      -0.189761852067351       0.960148347737443     
  0.179736757682221      -0.565379407648008      -0.412135814685916     
  -1.17615934402472       0.639372822943702      -0.330235885800802     
  0.139249515603515      -0.530908877008689       -1.07114733860057     
  2.264405241560750E-002  0.200115668894383      -0.109565200543631     
  0.190351872917391       0.811200172097120       0.451392851363294     
  1.541231087265425E-004  0.147367308210615      -0.547845131968714     
 -0.224545084408993       0.243317081723896       -1.16923688058416     
  0.619877578576989       0.167400180335759      -0.359923769426358     
  0.132245005836617       0.371685392124718      -0.832994605956627     
 -0.656066026948420      -0.293447226008838       0.396079938354707     
  7.071153466085957E-002 -0.499505313224063      -0.307510600495907     
  2.048955892602240E-002 -2.007954369570113E-002  0.772842028429638     
  0.319691697874648      -0.506835625866012       0.132043375949024     
  -1.19584208983715       0.548316515211218      -0.373192356964850     
  0.196347372064700       2.467783455296054E-002  0.584395977897465     
  8.138966177658689E-004  0.280326518857767      -0.322687183602697     
  4.312844476399672E-002  0.478361924874942      -0.539103880625197     
 -0.428911956081278       0.598264593893996      -0.197407385116501     
  0.707733040038071      -0.164761881992148       0.338192287222948     
 -0.652202506675407       0.719183459555651      -0.204017119573083     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.60811966767311       -4.57710885453087        16.4417931985386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1809739350671       -16.6088955753701        26.5351602623864     
**************************************************
     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
--------------------------------------------------
  3.980604553750484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95905179342548      -8.536460538642376E-002 -0.142621411206029     
  4.771540451036617E-002   7.65205014436930       0.106756713554085     
 -4.017098456062412E-002 -4.375312099068981E-002   7.73209113382776     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.602571821416565        3.87302314708599        2.16429520941509     
   4.62384362524492        3.71335333094095        2.14159036650543     
  0.541155169702413       7.777914475508865E-002   1.98040646637430     
  0.505102430922609        3.80320920726804        5.90236620263596     
   4.50966947500275      -3.378465536573180E-002   1.72019401321844     
   4.56195915245712        3.73854999244166        5.98888989080546     
  0.568568612454012       8.720217012053091E-002   5.89961933524919     
   4.56956947998563      -3.941277200016487E-002   5.81021659115389     
   2.65958032859230        5.80608418590259        4.04675924587749     
   6.54406921421151        5.71700897961283        3.96920772134756     
   2.56616687407089        1.90442265019868        4.01269547856460     
   6.55609332561757        1.90721718577821        3.86134311798270     
   2.51544786826470        5.70525108640472       0.195890492235967     
   6.64532878460214        5.64272521336047       0.128975007035554     
   2.55068939301266        1.98027083514978       0.103553196967903     
   6.59415237793570        1.96396703478144       6.882606071629663E-002
   2.85799063616181        5.39689011197772        2.09137805027620     
   2.44291715624127        3.85004730013969        4.46565416095291     
  0.673694923461626        5.98116446264906        3.76429904585598     
   6.31664982810124        5.97618602442796        2.11229489243870     
   6.67167025273163        3.79318945925028        3.74681557866765     
   4.60856898404694        5.66804438450330        4.36249029903011     
   2.61013713224856        2.32030262903153        2.13213521835734     
   2.65995661453112       1.889549539281327E-002   3.58514952353837     
  0.588002338364655        1.85236787459620        3.95020710301042     
   6.50106968330086        1.58913283026518        2.01059909118900     
   6.50268382100090       8.232912634753309E-002   4.41469941429331     
   4.61313415571386        2.14112899473069        4.06560494902406     
   2.54734033394349        6.18600843064353        6.08382810573065     
   2.82359844567148        3.74341136855062        7.48427477473243     
  0.621372615174792        5.30795965322190       0.238721877884444     
   6.85723894676580        5.35560698215638        5.94879162621898     
   6.30635130629470        3.74268247241573       0.369245972670777     
   4.65571193654550        5.95579396918922        7.72077599215926     
   2.48311510510202        1.59726790603366        5.82146402036262     
   2.29336107740066       6.546224516503256E-002  0.425903266565255     
  0.661881094972000        2.17957066531979       0.263235254562660     
   6.77167134970744        2.06278082412998        5.82021983386405     
   6.87078542565718      -9.771039915512283E-002   7.47585143807951     
   4.54413779277021        1.68629068211834        7.65200520793381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.584617526976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.878200383000349      -0.153746496752164       0.288141061022064     
 -0.578049573557055       0.386606890712878       0.153889957888951     
 -0.134304223885105       0.123041661975970       0.830789840380073     
   1.13372743727374      -0.361478087194867       0.490774018822476     
 -0.383648439754838      -0.101265295501606       0.631312900737999     
  0.282729847376236       0.503871615517454      -0.717810358673248     
  3.445110928799372E-002 -0.127358618914550      -0.339478301535754     
 -0.334691881280457       0.113239759609992      -0.200409603737070     
 -0.437518366590110      -0.652053691662388       0.267739178221261     
  0.451771254654461       0.462573449311865        1.22614439714526     
  0.207868413511506       0.549183808871392      -0.924382759601731     
  0.490304078240118      -0.527452389717574        1.75587920792779     
   1.45094286502007       0.548160892826809      -0.725521225669761     
 -0.269236243424361       0.737221726731273      -0.195692652777372     
  0.467864414078842      -0.521013016600946       2.430700089772025E-002
  0.306173385869444       -1.69649738621793      -0.815871411238049     
 -0.161001528718139      -2.296891043093296E-002  9.551552235628073E-002
  0.217656469677480       0.550563888808335      -0.613587545393903     
 -0.689370370412077      -0.530056164216252       0.169470572278606     
  0.251996327393779      -5.732537382964127E-003 -0.897692535189492     
  0.352655656802455       0.901998134940714      -0.718302806182598     
  0.100556260955554      -0.267966681322690      -0.382797512292106     
  0.159478709293862       0.137851975048830       -1.12856675995775     
  0.667998541118400       0.151139150691480      -0.187851728749031     
 -0.203949620906764      -0.131080717168841      -0.601846297259407     
 -0.226905274705147      -0.171158760369744      -0.961265394418042     
 -0.351348143147655       -1.96546066450051       -1.41107103896127     
 -0.583925719438185      -0.294034146140193      -4.098176466096310E-002
 -0.645039085657976      -0.400935618481775      -0.786313001074234     
 -0.290017311874970       0.981699985233652       0.614536711960411     
  0.250031168944005       0.399312094560202       0.848698678975491     
 -0.812719806644380       0.508843299290068      -0.517339284073272     
 -1.736361532979721E-002  0.913671245796176       0.149294102232321     
 -0.485286429630863       6.330250748167343E-002  5.356431252821722E-002
  0.371935681128169      -0.406941269207760        1.96263633831351     
  0.276916335595091      -0.719670710570292       9.556639780640848E-002
 -0.808352376096659       0.315847631031637       0.289048066342782     
 -0.546783434858973       0.839085591940156       0.989630093157586     
 -0.305249549784137       0.220365620886118       0.783209059651282     
 -9.166718977788202E-002 -0.353901357569548       0.455177318021172     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.60881929783877        14.8230291216009        18.0137741872305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.48021099038140       -16.2750905153278        14.0805737842298     
**************************************************
     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
--------------------------------------------------
  3.980604553750484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69816541448244      -0.186948656860272      -1.478190118671483E-002
  4.946519776385197E-002   7.75435835350209      -0.107302076930211     
 -4.104441507313936E-002 -4.470443725316549E-002   7.90020860458721     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.645259629944044        3.85453713874015        1.97456297983231     
   4.34743229614230        3.95396925238775        1.91489957042403     
  0.625579128147823       0.111011880501123        2.22729893914590     
  0.568819366700007        3.82899887559960        5.90851529394238     
   4.56962623795837       4.880768268847445E-002   2.15858394704737     
   4.42085043985015        3.79579474603705        5.89882532271074     
  0.545533521164128      -4.837954864251445E-003   6.08106172973328     
   4.57452727264165        7.60610103392835        6.09543845113928     
   2.54414864190755        5.84473669847564        3.96904376567242     
   6.49113570091989        5.69952633583324        4.00914095347610     
   2.53487102857867        1.95111675477692        4.04162429139747     
   6.30379858587646        1.85594910756193        4.07796449094270     
   2.53714371211317        5.92668908914864      -3.847163244759595E-002
   6.45705016541342        5.69965897391507       4.286439689851812E-003
   2.57626107866508        1.98645333850080       3.800251438429982E-002
   6.49225352224558        1.98237853018961       0.116002367364114     
   2.21813096596492        5.55573554647474        2.06928476323917     
   2.21086073556159        3.95808231433328        4.31160772006397     
  0.686782986313455        6.26875511073862        4.14233265283141     
   6.66261076031272        5.98800243468559        2.02060198266276     
   6.73578417495747        3.84852492695724        4.04812788293618     
   4.44223586773487        5.41625251396669        3.82741710708564     
   2.36799577178197        2.26742574733079        2.05040505440323     
   2.83097613820546       2.317561229631664E-002   3.72276828363723     
  0.598168436190220        1.63362740773554        4.31523105891576     
   6.65168350688722        1.70798921951173        2.12294252308822     
   6.03891051684920      -8.065043124217361E-002   4.21285440713558     
   4.50827587112899        2.37436386662733        3.78823891785869     
   2.74907176265483        6.17880370864854        5.93035526414621     
   2.87129599486881        3.88072450581735        7.65688097711111     
  0.609286481759555        5.64498744446459        7.62087459298267     
   6.17677357004014        5.79563090226087        6.00751760764257     
   6.15339960185539        3.88448931815203       0.438458608638728     
   4.39380736132532        6.07140917863276       0.290825745215123     
   2.71556127655457        1.60324363632271        6.02867692455492     
   2.19258057385494       0.145911263061487       0.438080495097608     
  0.648696535325024        2.26725699916788        7.75808173145144     
   6.37511279915784        2.09390418895108        6.22157414197729     
   6.66176850732244      -0.119515266840230      -1.312081017013722E-002
   4.50282807514305        1.49861046037363       0.228706484894161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.582831627064     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.711785679666324       0.825625756923768       0.107835284928770     
 -0.450488718074669       5.172468040911522E-002  0.470559088592885     
  0.149199546684337      -0.731132191682703      -0.312846123013302     
  0.362985942037931       0.307243908654967       0.817283618706251     
  0.202875529370252      -0.288717043068531      -0.643348072559858     
  0.213305546932868       0.555799239007110      -0.525456454934786     
  0.612781831769432       0.460217448571255       0.904777592506501     
 -0.288887474967645       0.588364493195626       0.251010778965914     
  0.260394768604614       0.487339322087197       0.157302356654813     
  -1.29823426785246       0.839242319330267      -0.467010527812801     
  0.255656496231443      -7.992854904154958E-002  7.851543990878046E-002
   1.84491078207434       0.157676744476706       0.389535729539469     
 -0.482773203407395       0.144494110697132        1.10848816786681     
 -8.298844871392089E-002   1.70326087918534        1.17581633329812     
  0.332119642538692      -0.422766860451095       0.506562876008155     
  -1.46433956186705       -1.62783030168873        1.97232655180162     
  0.752301124452480      -4.244905518141681E-002 -0.911761368218703     
  0.485452737634641       -1.36135509671563      -0.132766614164954     
 -0.465102055844718      -0.254169511352125       0.406080433690943     
 -0.342521607445282      -0.456349780462665       8.364176734858311E-002
  0.109942891900643      -0.749747218148545      -0.625262358166850     
  0.460440027474879       9.597243846988361E-002 -6.347923732447069E-002
  0.201160316538013       0.119015912556861       0.122514850935111     
 -0.135642701669334       0.626722929901365       0.115618482472364     
 -0.203025374861200       0.357070356808579      -0.347132423275819     
 -0.323218778258273       0.183132657084798      -5.633792934090516E-002
 -1.503172754938624E-002  0.507025703115516       6.868736886549810E-002
 -0.811070987031114      -0.474577544088580       0.446760929021210     
 -0.182860532219121      -0.220407281645922       4.277933036635336E-002
 -0.155779228660795       0.122352843358080       5.668259259306553E-002
  0.192584043056956      -0.784944524480520      -0.273855762639604     
  5.976059822903432E-002  -1.49981037925088      -0.764165900952494     
  0.292254072377504      -0.800020760453042       -1.07718166038838     
   1.11537312762409       4.515797696940795E-002  0.210344590349178     
  0.390833153559020       0.571758573722336      -0.473916412828358     
  0.143644021877276       -1.33149708540903      -0.495180642712611     
  0.136621767153534       0.462728394449589       0.544488682677213     
  -1.42296016896580       0.154359122575087       -3.10100968128035     
  7.350550029432609E-002  0.946984821227396       1.745829392203987E-002
  0.181803128072223       0.815301359548980       0.214055152014182     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.1623821144542        1.15916231348890        1.57358748231270     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4477228547709        5.43651748084228        5.30701566198056     
**************************************************
     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
--------------------------------------------------
  4.011220981280666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83774129313579       4.110689169585552E-003 -2.031435289364212E-002
  4.779907895448293E-002   7.77931130250397       0.246114717373338     
 -4.087075401282749E-002 -4.451529044815437E-002   7.86678241004326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.484791044544683        4.09218822363614        2.08473204554239     
   4.32810137911440        3.94925793327411        2.14108168343369     
  0.924429938442002        7.74110111978067        2.42219257574439     
  0.463801646534486        4.00709337707493        6.06989090362054     
   4.71044819393181       9.304030147444214E-002   2.13025248749706     
   4.49252050144795        3.87282533173162        5.94035062817940     
  0.871077709864663       0.109306220049864        6.10638743145104     
   4.66202294219413       0.119931234814721        6.18401458503261     
   2.64986276072378        5.85749211511677        4.23193480285504     
   6.56419787923457        5.87043027419788        4.18322660504609     
   2.61464695155505        2.00625937449404        4.09662231018427     
   6.56185910470285        1.92840645107264        4.00036163438794     
   2.71277664082918        5.88315397856373       0.308986596050652     
   6.61854995869739        5.87380250148285       0.230168379310376     
   2.57548146843839        2.07943742384794       0.193137530941843     
   6.54141295667053        2.05889942543464       0.157213624522904     
   2.27978350716117        5.69782042460026        2.31217818842071     
   2.42138185894629        3.86204038195498        4.42679767867593     
  0.652044043443629        6.11503365061680        4.53852418893876     
   6.79191874628079        6.40773233062273        2.28793460456628     
   6.80413399462600        3.84145822418117        4.07767667482803     
   4.67374932543631        5.56841765010958        3.94783634956551     
   2.33510425160824        2.35270820255496        2.12489814546799     
   2.76960277996664       6.859994661991413E-002   3.86365335112516     
  0.591243359520898        1.71920185454564        4.48234701837353     
   6.93651995093542        1.60295562850283        2.02518032584164     
   6.19432619543716       3.475914747664244E-002   4.30281355693317     
   4.58199623775211        2.35985223720400        3.87377776316761     
   3.04399394854731        6.01379769891789        6.16287799859289     
   2.97423093232132        3.92671217363568        7.82149672510489     
  0.761427678047966        5.60794229510210        8.03019964697689     
   6.34416888715567        5.48996656078061        6.14304263825144     
   6.27406258713232        4.00256867083390       0.803534497889919     
   4.53728969616265        6.18487335606803       0.416692011037794     
   2.85163925312575        1.69458659755805        6.00868761722989     
   2.35132513846177       0.127366738207174       0.455466415477654     
  0.602500653604664        2.24648722416940        7.75347212211627     
   6.33042893551588        2.31383837063694        6.11018077480421     
   6.77452759109566       7.239757095489774E-003   7.56923371945116     
   4.58505773005932        1.68925017082481       0.303723023090421     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.652733642884     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.152199083113247       -1.16392235668647       0.545447179045734     
  0.139667958373666       9.477779430170614E-002  0.246153251421863     
  -1.08895402666430       0.956822088496627       0.687478766806432     
  0.533458404426694      -0.934447389022405      -0.255823223468316     
  0.398030165548323      -0.133950724889845       0.182783658231947     
  4.695878560956256E-002  0.572401871234421      -0.234745443261051     
 -0.494371155983747      -0.166856269927560      -0.111403840485685     
  0.239573781941897      -0.821406327629769      -0.307921061376339     
  0.205787267641824      -1.413015467251125E-002  0.859902033799439     
 -0.301881425449836       0.351316056884675       0.590521210551794     
 -0.622860840018823      -0.322294204722567      -9.266329959858478E-002
  0.305905562870974       0.309193769123233       0.867226530044547     
 -0.504487179687534       8.686108241010980E-003 -0.700961266549652     
 -0.738171912025316        1.24272379132574       0.246813067891240     
  0.424642937017731      -0.288252296094369      -0.124673600649598     
  0.282978857176052      -0.787229475507054       0.274082756137961     
  0.823315394310991      -0.492364275573200      -5.888544408229684E-002
 -0.255023752393036       0.940424197305864      -3.154664565583342E-002
  0.372883291869247      -0.118388630691556       0.104847455737603     
 -0.238513061204287       -1.15885963595415      -0.644320962782197     
  0.535242093956022        1.02082989143390       -1.36011671403147     
 -0.892746469452811       0.181232808311118      -0.687161911374249     
  4.375179828579660E-003 -9.534001203789133E-002 -8.891725695112505E-002
  0.565775560259923      -0.155200662105200      -0.660168705160114     
  0.646252765068747       6.458208843412523E-002 -0.548930748032006     
 -0.983127107571174       0.642565320072180       0.716728330716187     
 -0.181835765946078       2.387028115868273E-002 -0.365379499578870     
 -4.254107832122581E-002 -0.840594927149434      -0.410476159139821     
 -0.656170334273836       0.550061195160296      -0.223144234225359     
 -0.478004308672101       0.180498987558451       0.433408885770160     
  -1.01198332443312      -0.107775390568181      -0.615985771391918     
  0.241974863301944      -2.397087992718278E-003   1.01508267522690     
  0.427049647143153      -0.115415510690721      -0.963624910903192     
   1.54968031644977       0.319366771771892        1.16788511145031     
  1.489540683348743E-002  0.207068737077972       0.944065478719873     
  0.542742757792487      -0.410135370407647       -1.10153383311139     
  0.444073554880628       0.474201744507084       0.138003441053308     
 -0.408420480588609      -9.907547143323284E-002  0.134255179985114     
 -0.143932054700148      -0.216642339712477      -0.130252408159319     
  0.151529309295936       0.299173118707703       0.570686444055007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.42160442517769       -22.3522118307345       -16.9174760460935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.11611458804913       -33.5386425568109        13.5130015787456     
**************************************************
     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
--------------------------------------------------
  4.011220981280666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85510385447536       5.617969292660078E-002  1.500153804104081E-002
  4.740606934304848E-002   7.76485795129077       0.304615278663634     
 -4.072606210617250E-002 -4.435769604095819E-002   7.83893218379574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.466960600367369        4.06248445570401        2.07459413070305     
   4.35724318354148        3.93063810161006        2.18314206776674     
  0.962201824441894        7.74752006551400        2.48023817383352     
  0.462677746336745        4.01517052719534        6.11517341054388     
   4.76197593470203       0.114307208012513        2.18937172974643     
   4.49963707424155        3.90075034998760        5.92760107704122     
  0.955764521333329       0.122872190776191        6.11849216316440     
   4.69050205430373       0.169585308289744        6.17736820212215     
   2.63170595374943        5.84738792506793        4.34265461317830     
   6.61904579931010        5.92404417484792        4.23583743283425     
   2.53068524813874        2.05694205557752        4.12664879423250     
   6.55732278269613        1.98591390877566        4.11173312477874     
   2.71800578550406        5.95890606007250       0.350668873102703     
   6.49996720100264        5.88549139088506       0.254724559632590     
   2.57549623447411        2.09428615038445       0.228365074812787     
   6.64019040730098        2.01306045336792       0.186255660186922     
   2.39116584187143        5.54896534178446        2.34603654202939     
   2.36693874232129        4.00924275300939        4.59728859982988     
  0.667674065500445        6.14891246385834        4.47551939592517     
   6.71814354410555        6.31900389204527        2.22277028834290     
   6.83511219463395        4.03809797818296        3.88267005965750     
   4.62412113926685        5.62301846604704        3.86687000420678     
   2.14978591033928        2.43574100272262        2.13276592735665     
   2.80031941516604       4.808354542508312E-002   3.73312943905106     
  0.716475072017218        1.80332214232561        4.40749166257600     
   6.90237936016988        1.74615116591317        2.09771077698562     
   6.24991204567234       0.145143463831501        4.27550590946294     
   4.49503671033357        2.25223931600292        3.82203592397400     
   3.01634435153937        6.07505898195597        6.19470596927799     
   2.98519458135404        3.87800151683789        7.89008613167585     
  0.640428035204932        5.44682412050324        7.95501142414357     
   6.36910753413371        5.49485617948315        6.26625613815571     
   6.35943248430384        3.91180315654069       0.730195372749020     
   4.69387780722592        6.11860903069289       0.589203989695732     
   2.92917727801402        1.77123928197800        6.12156597787488     
   2.44137327284437       4.310149753214156E-002  0.307168065553740     
  0.684132892979765        2.31081130349147        7.66209128159840     
   6.27408748606652        2.44666168092022        6.03519906409567     
   6.74439383700271       4.467133084308340E-002   7.31082163568129     
   4.61973744842977        1.60602747935348       0.384550461093047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.477287031397     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.203129492848657      -0.485974391984786       0.103793471197427     
  0.505616108216530       0.456933345015005      -0.584648160586540     
  -1.02808103089066       0.173730037024062       0.734276985941465     
  0.270664950859626      -0.566017312675640      -0.734830154822797     
  7.651446173322854E-002 -0.456177063548817       2.792241673949851E-002
 -0.574113115329716       0.705913454986763       0.359254946292672     
 -0.637575555553322      -0.160152241278564      -0.870708681781307     
 -0.203391553020104      -0.703960714039851      -0.306753101018364     
  0.425893173517956       0.632962289221103       -1.19774327982119     
  -1.24777765721816       0.194811598297546      -8.428254445269458E-002
  0.769698520213621       0.220984585548571      -0.261032861379079     
  0.203227311282542        1.35290645719259      -0.623424399620792     
  0.405667713080167       -2.05100031526138      -8.255391493604797E-002
   1.27425488162315       0.134038797383036        1.04099857723948     
   1.33543294418140      -0.318200379688011      -0.299676892299064     
 -0.608140072034569       0.430255504423379      -0.181177170477238     
  3.071905791033172E-002  0.657095371971468      -0.489591350344399     
  0.307720882917880       -1.32836019732180      -0.366641948091556     
  0.248376536012657       0.300600448590787       0.473299926742660     
   1.02484514981521       0.420139716256014       0.335208216738102     
 -0.322576073578754      -0.415826032626925       0.587047683566086     
  4.920440896710025E-002  0.178437198162356       0.784436761159697     
  0.967539058457523       -1.23351186553822       0.333697261391478     
 -5.443600370946130E-002  0.727846098166604      -3.046000770617499E-002
  -1.26468967557983      -0.420583389917203       0.243224792894531     
  1.094025765700259E-002 -0.629418599328376       0.539459527059128     
  1.104505082050912E-002 -0.971360190974308      -3.680884230089566E-002
  0.574528323020369      -0.190678609232006       0.191867957082092     
 -0.240686949023332       0.726408818982013       0.677120899079076     
 -0.103416563082469       0.908279308966098      -6.579449844737362E-002
  0.455427334687039        1.27616453444736       7.091281261622472E-002
 -0.361746809015187       9.853335508717147E-002  -1.28262619070325     
 -0.556723898197372      -2.171944254721524E-002 -0.837234535235452     
  -1.50388240289889       0.482066565923935       4.112632599742685E-002
 -0.334127604904244      -8.409947976630908E-002 -0.455538895109550     
 -0.631591174530944       0.692992990871995       0.222571220316775     
 -0.628210769765768      -0.965670166067198       0.422256955422725     
  0.459906001698564      -0.966335538738012       0.148479605735805     
  0.446809868574154       0.586516794943534        1.08391538789818     
  0.234504297411296       0.628168111318674       0.362697991103165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.83068513596361       -6.30249299649247       0.939896102919506     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.6291777235206       -41.6378653710118        15.7561611406345     
**************************************************
     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
--------------------------------------------------
  4.011220981280666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87477258964890       6.930051483392619E-002  4.529487338868450E-002
  4.726754330667868E-002   7.75078668194528       0.314261213414614     
 -4.068149242726026E-002 -4.430915198421581E-002   7.83035343416091     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.460086662068700        4.01725275049174        2.05107832307457     
   4.39909250248263        3.91440078767370        2.18872133084839     
  0.909104719315024       1.267081665937693E-002   2.19566178798373     
  0.473803376346461        4.00124817812648        6.12773088251575     
   4.81924968306281       9.759215842987735E-002   2.24298070783996     
   4.50374668906746        3.92752702455732        5.92385538346344     
   1.00799842776646       0.118509844597572        6.11417894340619     
   4.70753668730904       0.175065011838713        6.17448171740831     
   2.65422525268049        5.86351479420326        4.33485049127743     
   6.59094702317917        5.95616967731743        4.26075296496247     
   2.51297234500810        2.07125917956907        4.12434643211775     
   6.58084467751539        2.09241251101061        4.17390485312764     
   2.74436670775536        5.86919409632467       0.331090000635189     
   6.48725620166240        5.90435352381159       0.320605861199463     
   2.66664525603909        2.08225137366966       0.216569880198195     
   6.66964462504767        1.97546669302082       0.181989295640446     
   2.49617681667138        5.56291656179845        2.22060416494100     
   2.37329286975164        3.94901712567357        4.59978046204898     
  0.751865917717819        6.23652226807214        4.48154837166736     
   6.89006430900879        6.25483325807991        2.21501742629920     
   6.81479661441517        4.07028300139390        3.78089265184555     
   4.57146718751919        5.65178649194448        3.96345841212726     
   2.22205738178433        2.27785422022465        2.22995181214337     
   2.81525014111854       0.127855043836468        3.60559601743682     
  0.634130899045886        1.76257785359986        4.35170940602907     
   6.84598876937903        1.68997145498227        2.23644954189480     
   6.29361735434088       5.688688553817074E-002   4.27999130940312     
   4.50948363312230        2.10526626092103        3.81621396865026     
   2.88873934595118        6.29230785676946        6.34882161737738     
   2.95828484912472        3.99399918896358        7.95237002594372     
  0.607647958596362        5.60118807579050        7.88788349198435     
   6.25157021556431        5.50507066531735        6.11866957331664     
   6.36203339553338        3.85808391496531       0.476854205610053     
   4.61389621321874        6.17046005055751       0.711300293675171     
   2.93469820253403        1.80556075582658        6.11985232598265     
   2.40722425801576       9.762763692409324E-002  0.235871765476824     
  0.643410039752369        2.19238089010536        7.72469949233233     
   6.29680193925429        2.34488158412888        6.08305349135032     
   6.83704036009394       0.120917213874862        7.34225134732039     
   4.66300225730790        1.72676248332616       0.545708532628706     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.629704747873     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.799470054098164      -0.268827520920325      -0.572206899969086     
  0.462382751460911      -8.505191697123379E-002 -0.389844224363052     
 -0.764872922352283       0.397115157142857      -0.133735486664308     
 -0.372774975267411      -0.252522791814646      -0.157090274798574     
 -0.166847623373295       1.221159257975547E-002 -0.122711541846613     
  7.969175682742299E-003  1.011757310257641E-002  0.660137598347549     
  -1.16507645008896      -4.240988157460328E-004 -0.751433326031179     
  0.150343373632223      -0.412835197672864      -0.234911847950224     
  9.819318815551566E-002  0.925525540871315      -0.847155473497213     
  0.205086048018340       0.216815596674271      -0.471896189037432     
  0.910873357706372      -0.492810327933145      -0.146903509072312     
  4.166374165864483E-002  -1.03911358211392       -1.09033421831679     
 -0.623866052023847       0.559535273430858        1.01338003428899     
  0.987496768672774       0.133746692499789      -0.347825126025868     
  0.151125415608391      -0.306439880787031       0.379699180510462     
 -0.689871136388282       0.365944911399028       0.410160457275498     
 -0.768040905512335      -0.166472480554956        1.21677883073069     
  0.227348051716828       0.262382474716532      -0.153942612544190     
 -0.348956921567280      -0.728996614219309       0.170198993394544     
  2.915029542991852E-002  0.181971740117642       0.486883602565045     
 -0.501784642988853      -0.555113364482686        1.22232587068749     
  0.167962445584094      -0.269671909082964       0.392484293394559     
  0.275604161949201       0.483742324386625      -0.974047982746151     
 -0.142815909858194      -0.554504748199124        1.05590212157817     
 -0.230747740985007       0.271243674682863       0.281669547491493     
  0.249457522395964       0.302792578735465      -0.658166554591940     
 -0.309736850636963       0.243816844053930       0.402818838384803     
  0.582366668170318        1.10144301674067       0.588329098267410     
  0.639079964354380      -0.571658089095028       -2.04390510877608     
 -3.432145669986277E-002  -1.11707167863196      -0.753599670126416     
  0.131421050437191      -0.330221164775938      -0.214393342160951     
  0.110234263467601       7.117410365082343E-002  0.727576458744654     
 -0.215179897477840        1.14850047244470       0.703793021053341     
  0.976840408785857       5.873270726929976E-002 -0.532481154742687     
  2.085559644780514E-002  9.068485580556516E-002 -0.322105360140241     
 -2.793943993232093E-003  0.146083408997555       0.977107996440123     
  0.684222980790576       0.350142980392760       2.703403078123480E-002
 -0.164719028237466       0.320392547360743      -0.670923894897100     
 -0.973642413398492      -0.669789797151220        1.35047874877091     
 -0.432179140568759       0.162591812283144      -0.480864050804496     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.64795986326701       -9.67569158230890       0.994243638684615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.36691970994036       -37.6013492305375        13.1534917098876     
**************************************************
     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
--------------------------------------------------
  4.011220981280666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88493073115866       4.001834590195148E-002  3.503458641738380E-002
  4.883850859800432E-002   7.86095427824491       0.144469242866222     
 -3.982832911277243E-002 -4.337991019138807E-002   7.66613698355400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.21616109284353        4.43699803029548        1.11892516779687     
   5.24134492539779        4.31408694712490        1.18718675712423     
   1.30541866380264       0.519888379068920       0.976773571061607     
   1.08161569529508        3.90629782737288        4.99511253989805     
   5.26348595123466       0.420857618050301        1.14158034481148     
   5.03389207844133        4.19987287926670        5.01092709282459     
  0.963679927177144       4.576353900845283E-003   4.75322377949979     
   4.95448852394358       0.164064718043373        4.84412516642804     
   3.17836725956488        6.22659594163390        3.04785477447007     
   7.09066777058075        6.17126716898456        3.11629709149610     
   3.11917170652570        2.24013774682311        3.05792845746648     
   7.08406994626542        2.21602836571352        3.00037961648222     
   3.14420854748982        6.15276781427765        6.92140759526212     
   7.07955141999926        6.13430580808337        6.97165970364948     
   3.11545988844171        2.19987410075267        6.90772854493150     
   6.93119700744197        2.19286462980443        6.81122144435602     
   3.39289759578763        5.89838126141836        1.17276351614848     
   2.78895794499226        4.21127514823528        3.33989644865497     
   1.19670745933895        6.53525693104515        2.71684750111298     
   6.87404276666442        6.41474669061418        1.23476269341317     
   7.34970608689582        4.26085890845304        2.65256070181501     
   5.08492241471103        5.91429200877863        3.39780359851817     
   2.63923702686132        2.32420400150426        1.17649685549422     
   3.49017159611708       0.214856384155353        2.92059537515439     
   1.15197495633413        1.88308488279061        3.20197858690141     
   7.26878289941470        1.82264336604740        1.09308636672487     
   6.81707957404885       0.257482010775119        3.32839004571423     
   5.00053712473627        2.69719676104753        2.83702967453160     
   2.87371177113625        6.39052398259267        5.01944663898081     
   2.62539270130901        4.15378975805230        6.61014986757203     
   1.16160018368809        6.51836101687279        7.22313496642551     
   7.29600739364716        5.81463323227601        4.93775187761239     
   7.36920901259548        4.04622427068692        7.12942729088668     
   5.10214113430056        5.85430709379180        6.70135636913470     
   3.36638030091095        2.05461527744191        4.99354033876765     
   3.49909012501147       0.204250811573302        7.00373490648625     
   1.11195443623581        1.68411618188401        6.50685612643603     
   6.82338838371635        2.57544246572808        4.86953101439595     
   6.72085343620056       0.267240891045596        6.47114482117005     
   4.97576103986096        2.34825732017306        7.20781459098997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.647765213049     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.890086393155446       0.419236041989318       0.128377193601147     
  0.162154683457971       5.807779684261291E-002  2.172282302573857E-002
 -0.442992454916370       -2.10371256377134       0.353218442013862     
 -0.214982047064444      -0.199082839387926      -0.650527961514213     
 -0.597054528511781      -0.235040341507044      -0.856632537829913     
 -0.731822764911142      -0.391224356729071      -0.590558666967062     
  0.293012745751524       0.638148349920203       0.702104403641558     
 -0.382679985246521      -0.288198026004558        1.31129535732829     
 -0.783740209595996       -1.52328457687619       0.813884541446902     
  0.320967938006406       3.869022116545767E-002 -0.781564627913463     
 -0.928201868089864       6.281256787924323E-002  0.553279444133504     
  4.946040009673158E-002  0.800675167383689       0.156128034247040     
 -0.828497099256695       0.201841025493612       7.148856227062497E-002
  0.108332804121797       0.502917410268606      -0.467647886076890     
  -1.21707909487708      -0.532676929908750       -1.32390883052467     
   1.26269337188095      -0.991073012308526       2.168001214302324E-002
  0.257846558264359       6.132127054265234E-002 -0.235162459991530     
  0.178783473321141      -8.842583771219809E-002 -0.575394359353511     
 -9.433864986552852E-002 -0.334933227950841       0.439197671321051     
 -0.778483557826417       0.100958524525039       -1.15388897218679     
 -0.542121219278834      -0.637842443545976       0.595457465491389     
  0.434959329897245      -0.119936407083159      -0.296737677455503     
   1.65876412763812        1.40885429381171       -1.02732026702423     
 -8.250018059973321E-003   1.63304324783215       -1.08897056161551     
 -0.558328834301476       0.134368686579577       0.549060926302811     
  -1.05152169984595       0.688698793622312       0.252837442295612     
 -0.365123726336513      -0.237767255559164      -0.425045198213392     
   1.09200649943526      -0.870534942913564      -0.351598336658984     
  0.397482018658049      -0.209785980606402      -0.115421241500471     
   1.22480452626269       0.200100016266438        1.10233696490506     
 -0.358417424772930      -0.882119666073786      -0.747306151535506     
  0.494353102942091       5.423852317241211E-002   1.69731521614072     
 -0.620594175348174       0.736347185914625       0.282001963990843     
  0.369998196602651      -0.438651980006675       0.204868242503092     
  0.508301313748780       0.190137032873961      -0.284609020544259     
 -4.097589176774485E-002  6.520323990472224E-002  0.663305553032002     
 -0.128609295343971        1.17442091054350       3.309640197687923E-002
 -0.305484452707152      -0.104939579017376       0.323974820356417     
  0.192410353395715      -0.318812340295146       0.304532295145361     
   1.08885637750267        1.33228238235881       0.378210562050157     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.89387854559680       -7.57502426617048        20.0575952213220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.36929831851356       -22.4236550095029        7.38406655141074     
**************************************************
     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
--------------------------------------------------
  4.011220981280666E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86232536553373       1.225194028228021E-002 -7.940484554643244E-002
  4.877983700394973E-002   7.82348990358047       0.110040755705279     
 -3.996301654604952E-002 -4.352660800462288E-002   7.69206155377945     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.45413702832398        5.05237712687309        7.34585074956290     
   5.42454002238077        5.21193457082345        7.08915714853880     
   1.38332607643144        1.10855320911220        7.20075889260631     
   1.38611375729066        4.86030405979188        3.57821534494569     
   5.18850801563850        1.21390577304192        7.31259779014914     
   5.24121299420481        4.74766353511670        3.28660425013991     
   1.16124758157645       0.893137681264583        3.32816447626284     
   5.11323789702808       0.739795637584899        3.42004787053014     
   3.29351901476435        6.84980122662784        1.53588908649821     
   7.20836334486747        6.91314899952078        1.45690711180200     
   3.37899166789965        2.98012922820832        1.40787259568840     
   7.27866666589684        3.03718974867416        1.38176837008253     
   3.30510650377156        6.95036442283849        5.35021631761260     
   7.23951866967776        6.94894361386432        5.30095245474911     
   3.34930040211311        3.02389825002886        5.28141307273728     
   7.25192564073790        3.03411802671437        5.32896721367152     
   3.54209938073641        6.76317970183959        7.25076746371032     
   3.10880906311339        4.99615369923545        1.66812550214623     
   1.39056781077869        7.06122877150986        1.25541056209832     
   6.94899851241888        7.30694958094227        7.25082080144763     
   7.38457964211013        4.98027161101958       0.914437211027506     
   5.29111003888030        6.69190839187853        1.92848252347010     
   3.07788740969327        3.07195521758208        7.15599536084357     
   3.53655546648704        1.06630250544628        1.32809661598331     
   1.31881054997991        2.89279911016418        1.48895461150852     
   7.37538188787981        2.53136275112606        7.20271405028994     
   6.99977472843705        1.09180436498085        1.83298427513730     
   5.30704946334766        3.31749579230061        1.06714646892996     
   3.06399579527908        7.07650796936373        3.47747523923744     
   3.14532312385884        5.00508467064800        5.21053509429585     
   1.32976372900092        7.09518675626212        5.67864416218282     
   7.57237816954879        6.62967228678795        3.35237371706072     
   7.45920387907595        5.00401523260472        5.67399970687206     
   5.24589170784708        6.67182285067670        5.06891901733576     
   3.45324689809562        2.87314013219317        3.30119992494457     
   3.66053893846534        1.00231999024144        5.46059143329564     
   1.33899516826733        2.73715398846091        5.09375914478558     
   7.14985383475431        3.60883720653285        3.33516702309595     
   7.09701965622022       0.974293082769596        4.93326665902864     
   5.36642711701317        3.23776023057371        5.40408964813957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -298.135796833209     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104497518695398       5.327182797052884E-002 -0.162595041691294     
 -0.451710274257178       -1.16246752564481       0.458476747286368     
  3.886467556913142E-002 -0.423012404721269      -9.644689710088261E-002
 -0.157377249440475      -0.160649342533211      -0.575837849488885     
  0.682131270657077       0.239130335034709      -0.658966172324616     
 -0.629213678870322       0.812599187649449       0.197051927510129     
 -4.203645787967591E-002  0.643834487725701       1.539844738574430E-002
  0.158019594166330       0.551603821891703       4.279224521128010E-002
  0.665789725664197        1.15118560294360      -4.289071744204305E-002
  0.823584105489237       4.685658049997456E-002  0.170303058868783     
 -0.920558073412561       0.738289422951115       9.396462051882726E-002
 -0.570570853082186       0.492636473419506      -8.531063557306806E-002
  9.305692158276545E-003 -0.575485261554807       0.467985298136291     
  0.437632431724348      -0.476228300063242       0.133385395254788     
 -0.152300515925373      -0.540837547302696      -0.167358007547590     
  0.221656825772293      -0.298557702922439       -1.06528449535858     
  0.275157436035247      -6.343616763594881E-002  0.924495887391404     
 -0.118255775867139      -0.940338990032289      -9.835505118609436E-002
 -0.667494193658621       0.473604669993107      -5.823790281226997E-002
 -0.482250291634555      -0.476159511004133       8.330695154396188E-003
  0.108104068054745       0.692389407361889       0.643279906373331     
 -0.113746001399344       0.208551499113842      -0.845133905443567     
  4.651667004686045E-002  6.561966071122080E-002  0.391386980690960     
 -0.132321983640961      -0.512643627953815      -0.192300961538866     
  0.706081517013317      -0.368657925957690       0.725060022650175     
 -0.225347902554913       4.748261666769593E-002 -0.222895386687633     
  0.108496589139360      -0.447027674985637      -0.228336216884533     
 -0.141350026810741      -0.139053648668686       0.481639689370323     
 -0.540453187913565       0.163367832669866      -0.602681017970674     
 -0.222759335693997      -0.650485429233102      -3.317284534737294E-002
  0.300887612473658       0.392063107930657      -0.294910541295045     
  0.199544973922701       6.000590171234416E-002  0.574144913369513     
  0.119347831363911      -0.425590654052457      -5.230519643193584E-002
  0.672662002851439      -0.374136891510145      -0.224182831445090     
  0.517167344647716      -0.172651496321174       0.938588591198799     
 -0.465354914280482       0.834435311877797      -0.150825777172434     
  0.143004326623825       0.136220502456053       1.780066140146092E-002
  0.797718721908575       -1.25855838744504      -0.169936766456130     
 -0.106054428796331        1.49707288795806      -0.651365305527188     
 -0.999755965097992       0.176776770230349       0.374378619579950     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.40689330672646       -10.2803224254863       2.271364504931099E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.71351901345816       -21.0681341909347        16.0339189486847     
**************************************************
     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
--------------------------------------------------
  4.017648577542826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85551551393849      -2.448434408733100E-002 -8.439619224591355E-003
  4.857582358002489E-002   7.83296194154039       0.161160238982321     
 -4.035794320686038E-002 -4.395675115805387E-002   7.76807684111550     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.31028514126942        6.31419798593941        5.63387611545016     
   5.23368551018704        6.17627836668541        5.75252066692231     
   1.29933393584592        2.26979577070085        5.66153091914368     
   1.79378244283276        6.44962399706910        1.77170972686117     
   5.17479395437020        2.35604832396322        5.42299704261468     
   5.56958098873481        6.63927938704485        1.85058034560491     
   1.55784741126575        2.66133412101093        1.88109027530834     
   5.57487272686529        2.55165523581967        1.68350235028451     
   3.43220022844772       0.514548162650046        7.62782905805888     
   7.25803328779651       0.578346037519376        7.74096343047045     
   3.31473639519410        4.35532534357678        7.63627311737771     
   7.28130234864097        4.31626900487413        7.75769029982491     
   3.37700378020613       0.505036192976424        3.65788981125482     
   7.22236850954272       0.468524663708392        3.76482216229826     
   3.26652470185574        4.47403658821396        3.74542522592535     
   7.28165827471344        4.42870122545192        3.81025891892004     
   3.48458939834138       0.301275948458125        5.60776835942713     
   3.78032831555057        6.38329489116782       0.386833917523224     
   1.50708411364515       4.411327986496427E-003   7.31394844100428     
   7.09645640827209       0.772134264516337        5.70816028516216     
   7.06194727173256        6.30974140353741        7.57871128145340     
   5.27129868977549       0.833943716253262        7.69243368057731     
   3.23711788731032        4.85045846921413        5.69871155869989     
   2.94864358090905        2.48113731703923        7.42691748939010     
   1.43079599591897        4.65174852426650       0.149965839562671     
   7.53067762103290        4.11297506002874        5.75670240361316     
   7.63293287219804        2.45251388770494       0.190495523731852     
   5.26524713031881        4.01334039083123        7.41879000471459     
   3.14991137264253       0.680740491098163        1.74695080452581     
   3.68344033939497        6.29948126888748        3.49095867852344     
   1.48372199291765       0.238082639246023        3.93164037238465     
   7.52753763626982       0.252525678658936        1.79476947218308     
   6.99136097671648        6.43225141073099        4.00313234246007     
   5.28075542541139       0.744903800301873        3.41432813718073     
   3.58584163346625        4.14180906942700        1.85487874867580     
   3.00045524804921        2.59251402055428        4.03248712477502     
   1.29824597890036        4.72879404192149        3.60132629185535     
   6.98908628426398        4.57931571677734        1.86413993287411     
   7.57214833091135        2.37433451322122        3.41436159031333     
   5.28856819103717        4.10024011221624        4.02340849551156     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.494871217423     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.458277298223433      -3.458294547308832E-002  0.834030650344346     
  0.182051518292662       6.150897268857006E-002  0.555751486585035     
 -0.173810136986573      -0.265532024780268       0.646338975541846     
 -0.906478968867346       0.165285544134001       0.123822013020777     
 -1.858096242978297E-002 -0.382754134804111        1.55571696059609     
 -6.019891602518681E-002 -0.935946476718738       8.427268258726317E-002
  7.811730490709172E-002 -0.287030743255325      -0.414149976235738     
 -0.760308792047249       0.468042119949845       0.486153578223786     
  -1.69203041360277      -0.502820249809230       -1.02304606496812     
  0.451793255446529       -1.88769416487122       -2.46685148947520     
  0.769526570052532       0.493102859932761       0.721419953545597     
  6.458918939792414E-002   1.43616695697363       -1.22264303968594     
 -0.654385467421365      -0.463647689971846       0.468990524413065     
   1.15179111070604       0.426149174253282      -0.709899095188449     
   1.39679076511843      -0.359442340876683       0.197124319373392     
 -0.565170354597624      -0.585890596811534      -0.340167776592972     
   1.19619543554377      -0.280101710652151       0.172463856171882     
  3.465501521858338E-002 -0.182280945273399       -1.12572466496338     
 -0.680095661751440        1.12724815705184       0.697795462870781     
 -1.268284275131081E-002 -1.330036328244910E-002 -0.378850072074178     
 -0.539984731796735       0.480938741741281      -0.562682951342259     
   1.09058286399165       0.257819912402586       0.738586127933442     
 -0.513324987600005      -0.343120756194098       0.176024755475147     
  0.156909672358081      -0.564104633082272      -0.456712049046757     
  7.207864405894847E-002  0.358625337499884       0.209685179749730     
 -6.975075851193122E-002  0.269349734718714      -6.966518951175642E-002
  0.105892832969964      -0.154204351028670       4.101549605529727E-002
  0.320241826364966       7.196593390362604E-002 -0.274616822817430     
  3.319040766983087E-003  0.657985942458579       2.839364576757349E-002
  7.321672981347394E-002   1.43742127282862       0.254226499049644     
 -0.984991791419458       0.101072788483956      -0.241311933756573     
  0.194137384573039      -3.246020121414935E-002  0.604328423782908     
 -0.199912520445227      -0.893372625223433       0.749165078118904     
  0.337853214833789       0.370456092004137       0.160234644136060     
 -0.424642220442130      -0.383348228360725      -0.115160631442680     
  0.154260511446652       -1.07557583991617      -0.255121573318073     
  0.595713526143855       6.478599869860874E-002 -0.400675780453933     
  0.151187315063292       1.163958760395007E-002  0.142773419376367     
 -0.410573266263241       0.759010373591730       0.692119845639230     
  0.551900461454736       0.608731903578716      -0.281227749074533     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.38481828405859       0.666788245056375       -19.2431807302049     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.7619930521998       -22.2494558085595        7.15108986499131     
**************************************************
     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
--------------------------------------------------
  4.017648577542826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82912261357271       0.305978955924989       0.106851487621169     
  4.889264086671823E-002   7.88333682494268       0.161340171965113     
 -4.027351060282265E-002 -4.386478950916695E-002   7.75182529543846     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.51905613671117        6.23462263919839        5.06255142753089     
   5.54794783115971        6.23925601959924        5.14931419712494     
   1.63991144883386        2.14924134165846        5.07256724149713     
   1.92292123777099        6.36499556885665        1.01785695671754     
   5.49325171986157        2.43280805264492        5.00213664517122     
   5.84444392686455        6.81931993637396        1.28689768206804     
   1.97243979280509        2.54666257696694        1.08244233726684     
   5.94070705961667        2.74999834729775        1.23055843621549     
   3.81309716485024       0.396260164190976        6.92958059681529     
   7.65934402317279       0.564682029441122        7.01965621163545     
   3.79459612997423        4.37452137524205        7.00682057564177     
   7.72093075937823        4.57006711282270        7.07763558749265     
   3.72103346493122       0.591570481868039        2.98155307905242     
   7.65452198998089       0.714290525507770        3.14563312543985     
   3.80832498391266        4.50486650666539        3.06748683697427     
   7.70919670467209        4.60639461186825        3.22516393609501     
   4.17168031002353       0.330975881707386        5.09815450316651     
   4.13531184204710        6.42172826916425        7.27195970879194     
   1.79568026735240       0.113905971678940        6.68194785299907     
   7.59791662827860       0.865614967866484        5.09533404121074     
   7.40529188892820        6.54011274512808        6.95161356261889     
   5.75082919356071       0.872740280033151        7.29561855087144     
   3.61118820214756        4.81342986036662        4.98420568001845     
   3.58638352258991        2.50574024425455        6.51455037156545     
   1.85884862787370        4.66202793364904        7.16202303484773     
  0.248128490876338        4.16573963019925        5.03553621531270     
  0.148857236759301        2.28082926292186        7.10852372002440     
   5.71216070815382        4.20545809222711        6.76892501041456     
   3.44792285444571       0.666549128773824        1.05568082075304     
   4.15285418982804        6.48460096679211        2.91450724869983     
   1.80185078414990       0.239397800593586        3.42832439100383     
  0.205678170078260       0.265163675012313        1.13712027313592     
   7.30773186875431        6.61120923291598        3.78144389612797     
   5.66370674870127       0.909847323517769        2.76060617133093     
   3.93879899756721        4.13998137771078        1.15533941436578     
   3.59696922638821        2.54034407670439        3.19353356511947     
   1.82529358121570        4.62576834857301        2.80002016239611     
   7.52303921373182        4.87244424934901        1.21238931722957     
  9.924585775796986E-002   2.38282299509299        2.70746310922083     
   5.79885743451860        4.27850987255934        3.38364450638351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.901185101182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.598568738422274       0.105237763053118      -0.270676300748434     
 -6.350131739187177E-002  6.243052109670357E-002  0.529991471680668     
  0.560883413550287       0.184173652415449      -0.385720505408447     
  0.653867019073719       0.370718210697624        1.21919529808984     
  0.225621542988670      -0.230951881408179       0.264619029398495     
  0.220871935469036      -0.255551103191345      -9.274801724696910E-002
 -0.674715719615937       0.137850959760376       0.210082466070414     
  0.408739133576906      -9.280950358357999E-002 -0.316769904070814     
 -0.644588115876860        1.52294464428580       9.208960000058040E-002
  0.149971381895023        1.54377365777660       0.120932930880256     
  0.276844627336005       0.839717904441975       -1.02888042364519     
 -0.570882900478416      -6.928804847871635E-002 -0.367842111709431     
  0.272125910673723      -0.831779876198568       0.808533589556831     
  0.337622806416543      -0.463049816296899       8.227641301587195E-002
 -0.342681909852185       9.847602367863223E-002  0.458207595065821     
  0.339048485506637       0.508760753423065      -0.333556214412433     
 -0.187184287084214       0.413357338552344       -1.22449529339268     
 -0.176235096361825       -1.00075411220616       0.828703170654078     
  0.338379901343071      -0.458354653930641      -0.265902564511902     
  -1.22117510048363       0.740830235494316      -0.396890450834712     
  0.263559287336751      -2.944857988553465E-002 -5.150776633485806E-002
 -0.156753167191328      -0.111677738723242       0.143461879989488     
 -0.230742605506118      -0.435222092686535       0.193574271561145     
 -0.637372834745441      -0.584924471246458       0.622943557689325     
 -0.274621678331046      -0.448614765907634      -6.829013927914507E-003
 -0.439632106091271      -0.747274352426511       0.205096803739058     
  0.205159150226665       0.418725933188260       0.287451945675712     
  0.453039109926828      -0.277477355243765       4.663466094887615E-002
  5.666689448539976E-002  0.132970163171672       0.193540354742469     
 -0.499630785732025      -1.102460550945944E-002 -0.166620753041174     
  0.537542923041281       0.144740538669747      -0.508728669156105     
 -0.647135781548455       -1.06155598305035      -0.164568677650231     
   1.28951898157058       0.131209329724659       -2.08204029945659     
  0.662700031925552      -8.924408502457506E-002 -2.152312334040534E-002
  0.298687376658497       0.283541886806391      -7.464651781253823E-002
 -0.618038554035163      -0.672590536354349       0.685734764342271     
 -0.389919798422081       0.381459025675172      -7.333709774289994E-002
 -0.418533313056853       8.384070305276426E-003  0.430015950410016     
  0.207896452006067      -0.155150848173736       0.436629177476993     
 -0.159450982269103      -8.296883194659040E-003 -2.183208639623873E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.02975109676672       -8.36491675304954       -6.63046953900983     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9098584065224       -17.1709551438140       -2.21734405599301     
**************************************************
     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
--------------------------------------------------
  4.017648577542826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70543638764098      -4.578343722963368E-004  6.561325926675632E-002
  4.919221188731448E-002   7.88186570495182       0.101481588511324     
 -4.099625911965180E-002 -4.465198712564385E-002   7.89093957056711     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.33235471091893        5.93439590261440        4.58258758695851     
   6.29872658380795        5.82967645420709        4.84914783311763     
   2.31342352625779        1.90669656634866        4.62728971213528     
   2.82928113231509        6.10572660863294       0.807035670099695     
   6.15872893646611        1.90634530108608        4.72175207095527     
   6.52113033915927        6.01500522601496       0.866978014805240     
   2.44668589886478        2.40163310442060       0.654179108556680     
   6.47831553445794        2.11647619374448       0.738866428173979     
   4.29179858103549       4.184603517496997E-002   6.70698105144641     
  0.513365206708251       3.804644781278652E-002   6.60886814995341     
   4.42739880158128        4.00323984377312        6.59940227336966     
  0.541122416879683        4.04386113518666        6.63336429996733     
   4.39227595734088       0.158622348709131        2.65600689955627     
  0.448075249820889       0.125784387359721        2.61605729820583     
   4.44089306666410        3.97881554230410        2.82151564160043     
  0.530752685381147        4.04727757651636        2.79467610955462     
   4.65546247116560        7.72748747175184        4.69978545915195     
   4.66770856308617        5.97250293644807        6.93272682157713     
   2.45271198305083        7.69554639078551        6.33742107414474     
  0.320484402524563       0.373251521134721        4.66071807400550     
  0.279005142156188        5.95673752423054        6.45816656624750     
   6.14801378986686       0.445720304552339        6.91406580585200     
   4.10110671950481        4.30382939812113        4.71632091094078     
   4.04107926732768        2.03354166558521        6.37423377663869     
   2.42171742452773        4.38287372620792        6.98622908256464     
  0.882001660461314        3.92840234913797        4.69092984538809     
  0.781693039706465        2.08681868458243        6.79506777274102     
   6.28092959283110        3.78937484105506        6.31577297723863     
   4.08562314454083       0.381311730249700       0.751593928508006     
   4.55895652940847        6.00421435596972        2.43861323394364     
   2.51224578093322        7.81075387847659        3.00825192840910     
  0.701929584763533        7.57108346151690       0.750520361771595     
  0.321186789038980        6.07272896878336        3.17610939544608     
   6.22490050868971       0.155205065862886        2.43296893471341     
   4.64795888445468        3.53929572860126       0.581663155305894     
   4.22957547303317        2.20656306200985        2.99869729099250     
   2.46551256238433        4.25715275912133        2.47623993298941     
  0.320788272933333        4.17984445261504       0.817712080088322     
  0.807703746268661        2.05981823698454        2.48763814432127     
   6.39216468247995        3.98416835522665        3.10025422631537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.665932629010     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382656178614814       0.449375610263552       0.545879811672476     
 -0.787781434557849       0.649392790722162      -0.376283889502786     
  0.513764880932468      -0.137392992714458       0.178755461961817     
  -1.07107922524910       9.233386840295126E-002 -0.109570835913118     
 -0.463242876089086      -0.134636966761573       0.219163468348671     
 -0.287418677573392       0.350877169484775      -7.921030144432990E-002
  0.887704839106731      -0.461530221695803       0.196323869993109     
 -0.295465318802011      -0.293916392468255       8.216990593126461E-004
  1.098103987547890E-002   1.26424382411831       -1.06937459095590     
 -0.114186239606289      -6.830383941803797E-002 -9.396357248759250E-002
  -1.43910263698100      -0.402675128947703       0.672464551997943     
 -8.652945403974693E-003  0.132839880835129      -9.800767778326756E-003
 -0.851053055739905      -0.444979246018813       0.433192718853164     
   1.18049902220779      -0.699574673130633       0.651775391590829     
 -0.486009101624367        2.29686780878038      -0.229930126546318     
  0.529127989887225       0.137465163564034      -0.501528318729638     
  0.366755223831211       0.213842799800881       0.775749675830592     
  0.361908764058672      -0.124350121372748       0.747762005662518     
 -0.329041245259469      -0.189164029372511       0.700928830501375     
 -0.590716521016511       0.249752022109858      -0.512483381863516     
 -0.339231612671948       0.655880077884828       5.488255166517697E-002
   1.70693088059420      -0.397203671564983      -0.172266824410434     
  0.441695935071751       8.495014058646862E-002 -0.683922842556733     
 -0.123023661524051       0.170066367069404      -0.608297104763449     
  0.678556794149942      -0.530728168440354      -0.110284428430345     
 -4.943997106376725E-002 -0.659518178198204       0.670262846639847     
 -0.258378825492557      -0.523548397039086       0.326081934694761     
  0.764198097758113      -0.522626972257950       0.143424749041947     
 -0.317455664115689       0.150348440558743      -0.859053276066172     
  0.392053300823011      -0.449527525574573      -0.128801068216626     
 -0.506270017723036       7.177212834832614E-002 -2.921607863940279E-002
  0.303048040989944       0.574253002603434       0.607727772580754     
  0.230803219018384      -0.193120342245080      -0.970761356617033     
   1.10568755443655       0.823897952183330      -0.422052882435265     
  0.191616734816120        1.09444347359229        1.50037704121770     
 -5.131309212465030E-002  -2.49745409004680       5.171705216907484E-002
  5.375685085751297E-002 -2.432205052843963E-002 -0.355813383232702     
 -0.458734669308365      -0.161888444202456      -0.959874159552154     
 -0.684292726392565       0.110657682357676      -0.228111469094460     
 -0.580772973080332      -0.666526324856271       1.677174389746854E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8734021691506       -7.41691303560821       -39.1669715584884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.29003786208736       -14.9020344249923        9.86255979102295     
**************************************************
     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
--------------------------------------------------
  4.017648577542826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76936402590988       9.678324896115936E-002 -7.754439336689228E-002
  5.014586387340993E-002   7.93905785747554      -1.343003037214580E-002
 -4.022604023102180E-002 -4.381308609924854E-002   7.74268822197690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.46262172251684        5.50793903950557        4.25523994399597     
   6.35820667592795        5.42665644397634        4.15693308741092     
   2.55927296581136        1.47400020941578        4.09428832192925     
   2.80566501432556        5.79978022441028       0.380655575145246     
   6.38676475561637        1.69747975219277        4.27444082515737     
   6.67519194132175        5.79351453540166       0.296883238346430     
   2.82935681062471        1.59355268015651       0.186651731138589     
   6.73004063111164        1.83657940268355       0.327389043002425     
   4.66732036383973        7.67874804977733        6.07481764568297     
  0.689712975582851        7.55603096736197        6.06167690096871     
   4.54266174285284        3.68359847458591        6.11408504913138     
  0.641043535982803        3.67763597234781        6.19547613456310     
   4.65635917612028        7.68790238578576        2.24504975369238     
  0.656325405254174        7.56857056859833        2.31447359189526     
   4.58552913329116        3.67850690526953        2.14529480119837     
  0.893181621045450        3.60861895210923        2.18712662881704     
   4.99075034746086        7.61964999276581        4.15918569871936     
   4.78303983072904        5.60338231812612        6.18191307308074     
   2.70882945193996        7.35145629601514        5.95785310512001     
  0.515029307903809        7.88907623729039        4.25587775129816     
  0.423985412638988        5.57856297423318        5.84663339550990     
   6.58022238644359       8.238089814378691E-002   6.25852964629530     
   4.36602733044320        3.76968236012633        4.13304698575083     
   4.17051911862762        1.67558589002938        5.82790297173363     
   2.68149461422865        3.96157439695974        6.46503443564476     
  0.984146680494786        3.41595665641894        4.27240086631714     
  0.888748197044326        1.69289757844328        6.40148383509525     
   6.45258246861106        3.48883410038238        5.90538096555772     
   4.49379688644595        7.79047422236710       0.318777942101859     
   4.91033120259247        5.62066409909301        2.06120104177844     
   2.73719947193592        7.26489779057795        2.57092636701534     
  0.893071424291083        7.30778219521034       0.329698411509164     
  0.525928400799812        5.60878991793870        2.71277399527501     
   6.52071775371123       0.111311790477157        1.90254147174460     
   4.82726165219427        3.37417723625879       0.244182912026605     
   4.31375416626129        1.66130764802595        2.30597331317391     
   2.68180355365310        3.81072693550423        1.93846604100761     
  0.388654888011118        3.94332963326354       0.313411909737761     
  0.834378672828291        1.50457163104074        2.11458023636916     
   6.54330456488764        3.50133378823548        2.50930228676366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.866640135930     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.115337015291580      -0.243522917896270       0.280898748852785     
  0.296968099694556       0.106934485015094       4.877221719610773E-002
 -0.248685207783151       0.283339980258388       0.153869534359064     
  0.395641900124281      -0.198932028510051      -0.392719361983803     
  0.163958904131142       8.119601926313848E-002 -0.920607349353830     
 -0.767079481142071       0.714284245084918      -0.181808070513903     
 -0.528780390426161        1.05400715271410      -0.160848873177125     
  0.145564840810782       6.734511739574469E-003  0.222011255688018     
 -0.110973650092054      -0.915398760846498      -5.886995620482351E-002
  0.551302401899336       0.579406542252411        1.51650639673309     
 -0.283928259482944      -0.527772911314979      -0.147926087939850     
   1.15468577952449      -0.898176731394255      -0.602661045250151     
  0.428890961210396      -0.427992352611986       0.181548255055986     
  0.917033680200045      -0.400947554288142       0.393273902348613     
  0.592349938019185      -0.797637555701285       0.404622734073813     
  -2.44233211799881       0.164740662733083        1.74948152327805     
 -0.253221109200971      -0.440855495503376       8.483427883901024E-003
  0.531077087366437        1.10987254554608       0.599070913108714     
 -0.546633614431260      -8.714746058117748E-002 -0.165981269940430     
  0.149874422748342       1.134856659163708E-002  -1.26888635679549     
 -3.388167476417805E-002  0.549605278910420       0.131034687495235     
  -1.20356831096571      -0.215690603499872       0.399174561911113     
 -0.277026863231540       0.533371380460696      -0.195399263800404     
  0.490509072336012      -5.129938449052464E-002  0.552353481638825     
  -1.01131075711444       6.359477987509979E-002 -0.110160853832175     
  0.399981376399686      -0.296967628640796      -0.741511696959925     
  0.149959711370761      -0.357522286335014       0.292425290661468     
  0.462245087029028      -0.352214711669656      -0.407737678972357     
 -0.363362291785818      -0.313028994240510      -0.785355905145198     
  7.308544875500662E-002  0.618446161184803      -0.424290620392444     
 -0.420046134388332       0.260287862961234      -0.200484238922955     
  0.336714815578052      -0.338294874517239       0.185911143881063     
  1.605936858069777E-002 -0.301077303852215       -1.03868841913624     
 -0.356915160341184      -0.705488530024791       0.333511251085762     
  0.134678385497567       0.273138068134353       0.518062161107547     
 -0.411018341471536       0.139976881560133       0.365697560976975     
  8.467099553108752E-002  1.980940021515416E-002 -0.172342573431000     
  0.445283999002471      -0.308068626188452       0.730492855633302     
   1.07037817942551        1.77690500063345      -0.810517994369126     
  0.148537937089213      -0.170354394534738      -0.275077628026883     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.27625624550653       -19.3232963175876       -21.2153060310708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1699624835694       -4.57950706629982        20.1879380399808     
**************************************************
     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
--------------------------------------------------
  4.017648577542826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93042093090977      -3.067468389144987E-002  8.086285619862726E-002
  4.882536954705293E-002   7.84640616723892       0.129230868097640     
 -4.002786491962408E-002 -4.359723905380838E-002   7.70454353660440     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.45797516946295        5.44462195747379        4.41765738496252     
   6.45091261921336        5.45712132885792        4.24698910702700     
   2.54314851978979        1.41687738143854        4.14711946243919     
   2.86864642101184        5.53253791298874       0.525373312042804     
   6.57158701222051        1.38383445360184        4.15816681347891     
   6.79977070670316        5.70851311250083       0.453902780643197     
   2.87510398405433        1.76882947383392       0.332906191371524     
   6.91990320190809        1.66925580457782       0.357543151417262     
   4.70994494298216        7.47298944307859        6.28708815523562     
  0.789000567228485        7.44009508349577        6.21019604501267     
   4.64192513869145        3.46071840445861        6.08192935142786     
  0.736003597470300        3.40566280277440        6.17850804277875     
   4.64238576726697        7.41019261543347        2.33865986061155     
  0.697653228801215        7.39108472764704        2.31217443952049     
   4.71242625446052        3.49281781877426        2.33338392248341     
  0.776389830073080        3.49717456960675        2.30339569779699     
   4.88246122203820        7.13245538010096        4.23587095819483     
   4.92630370872187        5.42255027773423        6.38519929863919     
   2.68731544738058        7.12261511925987        5.88664669425705     
  0.454486239464745        7.78792708035998        4.27327210733452     
  0.261006416270629        5.43372277042319        5.82817418705335     
   6.57070452939839        7.69845260085335        6.48510250474140     
   4.21887399185444        3.77256454794712        4.21980135530205     
   4.34383186910950        1.56198880574233        5.80339510776516     
   2.69055516830764        3.73886707209494        6.48951834047034     
  0.935226862111383        3.05884670464679        4.29606813931106     
  0.977506929075749        1.53186169376541        6.47880266060730     
   6.60215758958663        3.01631500097834        5.65751766946966     
   4.37489378146445        7.64763597105860       0.512808571882085     
   4.93234723443295        5.50010740421460        2.00717773003383     
   2.61248164933162        7.29864012878104        2.74039154579540     
   1.12592310526722        7.02469420617893       0.437274260810324     
  0.537956335859218        5.55071481278766        2.71510151284066     
   6.62227304803723        7.53657553240795        2.06634418857932     
   4.95749424146212        3.16115230990404       0.291932099162017     
   4.56659774872725        1.58859977055046        2.54531944132807     
   2.77129564751863        3.58679726853179        2.01621567654145     
  0.495460950303298        3.76827623503621       0.403339257512800     
  0.815783307548054        1.53912392716786        1.98784203719815     
   6.75175040405549        3.48546759617449        2.66718772854443     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.528087229148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.410913207779693E-002 -0.720845108284558       -1.03166610043017     
  0.667567690716568       -1.30367348511066       0.450509736627929     
  0.931184610583100      -0.358969173834673      -0.111720621411369     
  0.701421883581084      -0.378775393893571      -0.319226970710019     
 -0.726347676615818       0.585891257931973      -0.659565829083176     
 -0.125035288767444      -0.918275412613258      -0.507694035823857     
 -8.140208863964457E-002 -0.163029059936996       8.891384518630505E-002
 -0.776949014062912       0.176853589115029       0.240936165517583     
  -1.28671013957789      -0.603879578426635      -0.621373792246050     
  -1.03008552748471      -0.749657276164558      -0.210604055886296     
  0.457868813524207      -6.026868007563056E-002  8.702744365958785E-002
 -0.927891024145847        1.35442278501975      -0.874378562824423     
  0.143969483311831       0.428682119738677       0.860516858505286     
  0.626377072984895       0.820741219508743       0.808221653113858     
  0.311256328847730       0.584202447255464      -0.106784180357812     
  -1.08617374929104       0.358973494272687       0.844750616576152     
 -7.967198112686717E-002  0.702236151015514       0.698697474365131     
  0.191410618918270       0.208179953687998       0.504034178421112     
 -1.156781338550171E-002  0.770609839702890        1.02223560160751     
  0.415868986213229      -0.551119218196451       0.457263750606836     
  0.862340363879690       0.217177358414868       0.416283048725912     
   1.55434050849084       0.161143150221990       0.530031434845582     
  0.793981192322588       0.234566871375127      -0.418002767169281     
 -0.381079862243415      -0.823379259611476       0.214586249564746     
 -0.354084116767255       0.232113080578715       4.584480816345569E-002
  0.560415989318554       0.977592956661687      -0.779862161345765     
  6.730361538099813E-002  -1.01532539884193       0.187013803913529     
  0.132205350064629        1.31357935848192        1.98327452986765     
 -0.114616540021129       0.180741204683363       -1.49659786312598     
 -0.480035298709844      -0.695085407825278       0.246531969091253     
  0.823738297044837      -0.217383647010465      -0.360074875324781     
  -1.04199815788863       0.724252536515840      -0.620833672857311     
  0.401391104242132      -0.955389276762500      -0.391937272841894     
  0.630164469257198       0.214325805753525      -0.208000813359469     
  0.405033982890910       8.462701113884030E-002  0.936856196934346     
 -0.512953630138809      -0.811061535501385      -9.382158610949606E-002
 -0.888750163091463       0.143830952115014      -0.156042519169625     
 -0.259201431647759       0.329764926920242      -0.718169471815668     
  0.142437206642306      -4.151203815324579E-002 -0.488909143630690     
 -0.595093810338725      -0.442545481466043      -0.441956245669158     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.8077487157515       -2.10272930134575       -9.44619103111700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.97372727001211       -6.74967515922971        7.67073722161837     
**************************************************
     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
--------------------------------------------------
  4.060676554170529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83113118133770      -3.757611484964021E-002  4.039172530027293E-002
  5.008796671496791E-002   7.80279044475176      -0.168793979254153     
 -3.987998740847142E-002 -4.343617497479080E-002   7.67608014676740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.36630334707530        5.02261289446269        3.68650780939383     
   6.18936419598616        5.05416109937765        3.68781223391352     
   2.41083121013153        1.01133888849228        3.79283112006052     
   2.56733013954080        5.22189567455749        7.54632559684550     
   6.24843768615257        1.20640564475226        3.92028741374822     
   6.48840401520218        5.13917126197892        7.47967086108884     
   2.59534137756737        1.38333370922833        7.60283840706595     
   6.50610579489710        1.20421110718905        7.64475559756975     
   4.46401371703630        7.02925102433703        5.64526981540625     
  0.594062238839157        6.97760109546217        5.51164627872859     
   4.44451525887169        3.12526303646599        5.67440095773505     
  0.568462464679313        3.16529312972498        5.65866076672620     
   4.45385555270817        7.06968020919805        1.76487533737472     
  0.513652196762501        7.14354667845718        1.65866254237881     
   4.42982678242249        3.18043840891911        1.83412771594587     
  0.513635006676618        3.13211149924785        1.93854875208779     
   4.55929153433430        6.91295631084942        3.73083683180982     
   4.67261457396029        5.06289219634540        5.88584305886154     
   2.48352894989170        6.83773789581856        5.24877160206080     
  0.328626651213711        7.46947617419570        3.48910014182326     
  0.353795147731123        5.15278412711711        5.28620547212492     
   6.34505991624368        7.09715602419094        5.78590957512556     
   4.11611572715062        3.42430442205215        3.71443782689178     
   4.09387290568942        1.19294043941448        5.46251771152514     
   2.51952207944630        3.46618661015796        5.99537310992619     
  0.964650450808636        2.83884104461946        3.73386232119975     
  0.654477882980142        1.12990433694754        5.90595670874150     
   6.43744391263303        3.03003502919245        5.48446861636612     
   4.19845855686019        7.20690261713484      -8.218924725253852E-002
   4.66155735240701        5.05146806615092        1.78930441042901     
   2.45564236850309        6.78156977124311        1.84146533898325     
  0.525730354577579        6.53478167992450        7.49178754199010     
  0.289549061312358        4.99034775236382        2.35646592837139     
   6.38363097872997        7.21602845584577        1.56369518997213     
   4.66635649655330        3.01433100714356        7.61822393805907     
   4.06243187640187        1.20077512437431        2.04625865372509     
   2.49787145082662        3.50124807841650        1.43171042329894     
  0.205559984508717        3.35288784714250        7.52762607887964     
  0.727095707133335        1.28128388143349        1.28570008479079     
   6.40835768243734        2.79791102854635        2.09943942655208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.865076822294     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.110215474240872       9.926130272881334E-002 -0.551265773227764     
  0.294702051370939      -2.533188794284249E-002  0.563245746494601     
  0.143939195271037      -0.356138392805830      -4.956780654582150E-003
  0.119074187939175      -0.339797660100579       0.209809786687018     
  4.143358223759529E-002 -0.547040429368620      -0.601694260615612     
 -0.981918723098680      -0.634693215597107       0.238835478480135     
 -0.159956142785991       0.403778148651382      -0.141894054494412     
  0.325343613027899       0.326308620668053       0.351252661289178     
  -1.24013302120044      -0.126559703869454      -0.335659547266727     
  -1.29297157437942       0.903186175785482       0.101156692868043     
 -0.468737412321502        1.02661702259875       0.303180186097988     
  0.213237884446510      -0.122454796070553      -0.122866645855030     
 -0.677401820694722      -0.444592664708107       0.601677391019155     
  0.325200795935977      -0.969353691213784       0.433782259411381     
 -0.222566863031934      -0.528744980890529       4.354624264975068E-002
  0.547833944332187       0.403483542577965       -2.34371973541573     
  0.669543737216613      -2.143453771437738E-002 -0.490500946168384     
 -9.252849508024238E-002  0.211868452746308      -0.168143510988663     
  5.785414183183845E-003  0.117599336490623       0.762678488397139     
  0.100727492288398       0.330142636211652       0.892195823164470     
  0.209213176871237       -1.01998281307562      -0.134196591671092     
   1.06140416255648       0.863875776901691       7.457018571350785E-002
  0.632205118604561      -0.899999662849228       0.834041319813624     
  0.751888864397318       0.266888451290596       0.554131243364054     
 -0.380803162055489      -0.816270085362316      -0.645052573484300     
 -0.660465455142698       1.409465342752198E-002   1.04102380678962     
 -3.885954895493150E-002  0.226679972413325       0.438754684720587     
 -0.575292709004323      -0.760875755507549      -0.633517313802566     
  0.353645692681577       0.423824125999993       -1.69277540700635     
  0.526299966089352        1.26490353681779      -0.918043855234882     
 -0.359176027015713       0.338198911343981       0.676265299557829     
  0.919778048713793       0.798384899114897      -9.174987645088165E-002
 -2.752163352273692E-002  0.705444259285409       -1.06479196310301     
  0.107446539685048       0.379416979927564      -0.258444165329859     
  0.501715168766892      -0.952433173882205      -0.355429261747918     
  0.447059477187997       0.439441484819423      -0.140248571193306     
 -0.542849682952989      -0.414358653901567       0.505852156769331     
 -0.126841214183686       0.360396203102153       0.384409395985904     
 -0.117746076424439      -0.756956334788494        1.05933428161315     
 -0.218780161255872      -0.166416228005871       0.618215160709995     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9669876878869        16.8453610554139        24.2742195589105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.87476206507019        16.7073459280906        7.89428827249044     
**************************************************
     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
--------------------------------------------------
  4.060676554170529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69014833712309      -0.156479189716907       3.723392866847861E-002
  4.904991390383377E-002   7.83986839976674       7.771936992543335E-002
 -4.116366478405704E-002 -4.483432073053722E-002   7.92316172980670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.87634119105248        5.28060941708343        4.38786861271312     
   5.73399999848252        5.04631746599674        4.55053766165928     
   2.08598575935352        1.32715749007106        4.28652298966095     
   1.85118136089051        5.30911295637457       0.369150145415575     
   5.63614885756212        1.03683498406477        4.59720571457545     
   5.71929782496728        5.05915924793484       0.568450431139422     
   1.79017402415094        1.31353204139660       0.340718311934541     
   5.67940365173068        1.08439550063954       0.694277625600600     
   3.79710216500202        7.12293714886374        6.57256118380151     
   7.63856570656370        7.07385151226474        6.52436906337770     
   3.69332381076680        3.26382628926069        6.63160892197714     
   7.56364831113286        3.04940155567046        6.46396300351785     
   3.83522195103362        7.08113271138051        2.51169594696392     
   7.65790395016465        6.95204419210925        2.58772414085800     
   3.86740590106283        3.21909670883809        2.47014630372437     
   7.66659186197628        2.96447101503619        2.43263599242768     
   4.07472770764668        6.83864923935772        4.50045791546270     
   3.98544931335103        5.10746617388321        6.97833988249101     
   1.77516385704291        7.03262599806545        6.20685941051878     
   7.22288042018935        6.82836931851891        4.58612652901145     
   7.37809806768395        5.08756855282634        6.71324720611478     
   5.63483573730126        7.35669961717656        6.79864942200694     
   3.71267204795297        3.49242702962233        4.60192916381848     
   3.35207475316236        1.22179670064509        6.17520917776608     
   1.78365809025081        3.55647987163792        6.71162280632114     
  5.508516998112484E-002   3.52443015064592        4.42783513566605     
  0.136448080426524        1.33134770352093        6.11909888255846     
   5.57122735451097        2.83048747870736        6.31560945588014     
   3.65789999827374        7.41034659422678       0.542039177179664     
   3.47975360718340        5.15138694533355        2.25333106175796     
   1.86496882054755        7.33058865787101        2.89909040113906     
  0.218879636344892        7.48876949947534       0.546773264319431     
  0.251307511798373        5.20024594809265        2.10944922550526     
   5.65775028936529        6.81737313455849        2.22276960241646     
   4.04680418597784        2.79602197164967       0.512346693282714     
   4.04054782058683        1.16983532753147        2.74084675482761     
   2.11502849287800        2.88572963802717        2.25356824984113     
   7.38889413913529        2.79177500429369       0.582359287176428     
   7.43669841949098        1.06285692684211        2.60135196324136     
   5.68092010767507        3.44851161087690        2.65612138982560     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.281455698358     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.327049659427994E-002 -0.593667572220384      -0.376509678213865     
 -0.317467174478263       -1.10077453593720       0.320029749537967     
  -1.34011156263712       0.379449859200071       0.504906347918829     
  0.219105071845689       0.535222073938014       0.714454232351465     
  0.592294339567446       0.451504569685157      -4.113039637883805E-003
  0.474836709944924      -0.465031628236863       0.272017301823821     
  0.580505865764967       0.400369528465170      -0.147927238541141     
  6.378275941040314E-002  0.224898108780857      -0.157091133583686     
 -0.954772154992784       0.153251903996948      -0.601040355836750     
  -1.00320330233180      -0.152747698083705      -4.549005581957741E-002
  0.623543569130346       -1.91927922557064       -1.95747070833616     
 -0.323302077765002       0.479529850243287      -0.120244940461856     
 -0.798638222315512      -0.192881063600780       0.233406357665480     
 -0.199588502508336       0.703945890447488      -0.494717191201849     
  0.397248728607407      -0.312997234106843      -3.562980563411234E-002
  0.114375602463674        1.79291671877471        1.05165837166060     
 -0.271733864300823       5.800844918839596E-002  0.653399652802133     
 -0.186311215179592        1.20483119878117      -0.652195547718085     
   1.25688541901249       -1.25529087537525       0.174209925175406     
  0.471580535888265       0.119814557854645      -0.761463279781418     
 -0.294302330641061      -0.139940688572961       0.258823580662651     
   1.09576945836479      -0.143502663898354      -0.323142543193620     
  -1.09785394933932       0.385264847598390      -0.506208883456284     
  0.643435268585059       0.160656730278049       0.231070083943783     
  4.314569516905787E-003 -0.464016045288379      -0.168386105877002     
  0.478584622473483      -0.105588427964553      -0.364591961566848     
 -1.062854631094139E-002 -0.136009849409488      -0.170394121370749     
   1.26484260953221       0.331190039727190       0.111925717917873     
  -1.03581225090930       0.115432269883688       0.299568561229525     
  2.806318960035063E-003  0.273148893816758      -9.491204424921315E-002
  0.304642649660240      -0.416630822971515      -0.328511658762480     
  0.151793146942205      -0.601258832207120       1.911164408383532E-002
 -0.308580324519054      -0.380095282701158       0.825600348476704     
   1.30662723149109      -0.264453891870215       0.344478056354805     
 -0.279050339078929       0.517858486392912       0.616257974400933     
  0.508808674203577       0.215268760672691       0.315900838208244     
  -3.27960430720872      -0.458528473244770       2.764570924099476E-002
  0.430254044859020       0.456538975715272      -0.908759105122834     
 -0.527446233344531       0.103923359458704        1.06589888098421     
   1.21248532004584       4.382350632334994E-002  0.176893840084402     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1468634788455       -5.24427025974469       -26.2635279991600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.2955126848285      -0.719972136304091        11.7768619065283     
**************************************************
     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
--------------------------------------------------
  4.060676554170529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69275151946092      -3.757639969143529E-002  2.462240520941950E-002
  4.914254976947279E-002   7.81299549163125       2.691375608335649E-002
 -4.118589076407762E-002 -4.485852865084972E-002   7.92743977538992     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.83789884500110        5.27761671377728        4.37364006774677     
   5.77330791437278        5.07954865020037        4.57972156675547     
   2.08324951595870        1.38519467697816        4.23554009903268     
   1.91999000883533        5.35011512101539       0.402355735673147     
   5.64569462153754        1.05538945216411        4.57967032138518     
   5.70209987470418        5.11776314703742       0.597512293510149     
   1.79692929032388        1.34873279198431       0.308683986942818     
   5.69095731379528        1.10443935304164       0.716368705298648     
   3.70988816446057        7.13303367513506        6.52495487388159     
   7.63925943439621        7.18757602469066        6.48851715051508     
   3.67712212487470        3.23707319052339        6.51119367521459     
   7.55120765847745        3.20697740176964        6.38352523497217     
   3.84282322591999        7.07482960031387        2.45637533798218     
   7.62286713868929        7.14082578807042        2.54042385471637     
   3.83729691282905        3.23282242651265        2.44612474384190     
   7.57580484292542        3.15630214479025        2.45186518730775     
   4.07262302153328        7.02432473158979        4.46884705642367     
   3.95400521201309        5.27162825903491        6.82853269225092     
   1.95562202536461        6.86474032018684        6.05673778249791     
   7.20212613106213        6.96719790141100        4.48099289050072     
   7.33260843318096        5.19411685554498        6.71369213597892     
   5.71962713731575        7.38345816333582        6.70526697036207     
   3.58554057484550        3.62004006360347        4.44397286188109     
   3.44831952164475        1.34886066675374        6.16314831136548     
   1.81056025553459        3.54716411796245        6.64435903006947     
  0.253848687978507        3.48920161621781        4.39089391391049     
  0.206220112898626        1.27820152019310        6.07994078386475     
   5.69595111117674        2.93276721290410        6.30899789416151     
   3.44609584180602        7.44580803835297       0.578182316279019     
   3.60440142554671        5.15297802306815        2.17885429982402     
   1.89551828086935        7.19465233710190        2.73026094656749     
  0.328466067643523        7.30140126108709       0.478002731452113     
  0.202324403717785        5.15766235402947        2.20558415802516     
   5.82929444501471        6.76770577727561        2.23220545035783     
   3.92606963636256        2.90861023621697       0.542473935366127     
   4.12152630771802        1.30533326107959        2.70481282736219     
   1.65412587710195        2.84818877135486        2.23229765165050     
   7.42554951434700        2.82307535267878       0.376838050474560     
   7.17128690104413        1.20166413269840        2.64305550195728     
   5.77023802616247        3.47985764045839        2.65580098696997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.424915163108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.544174592396432E-002 -0.410195066064794      -0.808265522189380     
 -0.426114682444741      -0.239815751010939       0.188036908749300     
  -1.41944915257312      -0.214448594269100       0.681184550839544     
 -0.796871565399038      -0.190299026631146       0.501107773886634     
  0.528937763916851       0.625507952896681       0.280406398859540     
  0.724657464553475      -0.852995490118932      -0.666463362449720     
 -0.374639213101602       0.976510865916928      -0.166728153811768     
  5.042729579305563E-002   1.13388006368977      -0.577583100390877     
   1.43981216754246       0.946936030670034      -0.915082844192967     
 -0.136285808205264       -1.08912451695268      -0.906585368786036     
   1.10199613158967       0.432633621454047      -0.367249573960158     
   1.14063261372255      -0.636779257788492       0.428641797649140     
 -0.162125422684685       0.352757927493009       0.541886968603364     
   1.26023814275328       -1.03535926216383      -0.402883221600491     
 -0.251741890763225       0.534515346882789       2.854325788819028E-002
  0.224542260944159       0.152098196363514      -0.267177724410373     
  0.101408570221043      -0.572482008102387      -1.436575793738991E-002
  0.410838550826153       -1.04566514145824       1.483728554379245E-002
  -1.77069790158047       0.408848827351660       0.958939717452583     
  0.708575188044805      -0.379048544423995       0.152516759263765     
  3.098044917676627E-002 -8.009315973837744E-002 -0.223357133388180     
 -0.399944813075741       0.237574562510295       0.610233028426333     
 -9.865882793331487E-002 -0.637798258497272       0.143973848784357     
 -4.504563123523597E-002 -0.787767651787145      -5.452093490184229E-003
 -5.690545167780065E-002 -9.882671970160949E-002 -4.310295180078774E-002
 -0.813791260901639       2.003943318138653E-002  0.243450836632303     
  0.137309183697311       0.243060159868485      -0.219961699717524     
  -1.02234296777016       0.431907054453550      -0.700740441536477     
  0.869551396777202      -0.433329117623960      -0.591812085340335     
 -1.176624185313296E-002  8.461381163218119E-002 -0.185517604669019     
 -1.583073140404752E-002  0.945596715439736       0.627188826587760     
 -0.143899262483179       0.448100932199814       0.234974724447686     
  8.146656519073639E-002  0.151259311599806      -1.600171696632926E-002
  -2.00466612873267       0.500404832002563      -0.181926427525045     
  0.302707461083598       0.158812400166707      -0.457777706048743     
 -0.626408209667877      -0.743763564434965       0.242762274899317     
   3.05770860184750      -0.425212307567940       0.129117309104190     
 -0.400487207088281       0.344488360447344        1.09346480238233     
  0.425526340283031       2.909670012140311E-002  0.413024522820402     
  -1.69480990429031       0.792702427963028       0.236965917841155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8244950847338        6.29107793360896       -19.4755264160650     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.62226931266302       4.498146835163003E-002   11.7291845024548     
**************************************************
     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
--------------------------------------------------
  4.060676554170529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82555201814592       0.121329043389937      -3.199758938149893E-002
  4.977362652801702E-002   7.81377831028815      -9.443887703991918E-002
 -4.061688309228893E-002 -4.423878129370525E-002   7.81791746163872     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.87544672758785        5.31111461410748        4.19485898841482     
   5.74062222978414        5.14810754139561        4.48019263950783     
   1.70311155664006        1.55050957310223        4.27077753457300     
   1.90904102471031        5.38924205208141       0.367250075173025     
   5.87195238091549        1.07060598968364        4.40666442553986     
   5.85063724705939        5.02293916487340       0.522951974815024     
   1.92582606281840        1.43701779200486       0.120695798881854     
   5.74363581101771        1.30077153609115       0.641967031821560     
   3.87445837195222        7.11553893168735        6.24581388126241     
  1.722835379745332E-002   7.06516164711550        6.27550777615451     
   3.82356153110868        3.15098099610315        6.34599534635774     
   7.67021297379382        3.31307067631310        6.35307639026273     
   3.87793664027549        7.21804023716745        2.33435660856206     
   7.80114970094180        7.25561917225977        2.28790031882772     
   3.85193890787846        3.32508515547511        2.40304840651174     
   7.82900077799947        3.39324779916999        2.23564259328169     
   4.05574152210414        6.87452537764744        4.35051954769204     
   4.23237695602292        5.18212307030631        6.56598322357036     
   1.91266038207296        6.81580803332842        6.21078635312686     
   7.53168763735253        6.82290038148995        4.28961193370104     
   7.54665556806693        5.24371764235246        6.68619367466537     
   5.96194336933513        7.39125410832167        6.40706146646118     
   3.49794821375747        3.56261412258465        4.36221171222335     
   3.38522854351671        1.25775794330843        6.08464857133258     
   1.87463782396707        3.52934383798481        6.63234097809101     
  0.262082579806414        3.46415448850434        4.39367239526162     
  0.236758285989606        1.22236644895388        5.92686785962224     
   5.72557755624071        3.01223103921929        6.09458623038393     
   3.79597625869164        7.49610368722306       0.278688961175984     
   3.59635425507190        5.34603436288565        2.09923142379097     
   1.89376293399162        7.48160585178626        2.53147325738902     
  0.264817153611561        7.47844700651715       0.481895387460278     
  2.386761720542106E-002   5.15425226357579        2.06891691170565     
   5.77551526125843        7.01295161878529        2.22515888063294     
   4.14893115505165        3.16377600926820       0.481692382988176     
   4.18452983700016        1.33801266219557        2.48156472060000     
   1.95004949191917        2.95972857928589        1.97393570887878     
   7.46781901463812        2.91374985968642       0.449286452523357     
   7.41655017575417        1.45476831954822        2.71178290110853     
   5.98647479357742        3.50632758813616        2.69933267042809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.406016102294     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402624561263924       0.303982469249868       0.151442718062320     
  0.608748923295995      -0.325297359888152       1.943979798983998E-002
   1.63838243408906      -0.378248848909063       -1.10311500625556     
  0.257863104001835      -2.642026472950607E-002  0.104578830501833     
 -0.797442109234581       0.346029327534937      -6.208267625294013E-002
 -0.523808380776803        1.24847462688820      -5.309630145006819E-002
 -0.395606033416023      -0.778153328202635        1.29122390720371     
  0.569001928142910       -1.03739632013592      -9.280490988630763E-003
  0.372113555063482      -9.918072296977899E-002  0.334171225762768     
 -0.718088702469050       5.459707021784685E-002  0.341614532514199     
  6.250327802689605E-002   1.82193616050792      -0.377675073154232     
   1.01955015450853       0.145851629445444      -0.981962709455961     
 -0.261942202542839       0.533057754072686      -5.828480672569519E-002
 -0.503521642809950       0.299125512797559       0.570524653086364     
  5.262213411687040E-003 -0.550146902073861      -9.611778051457295E-003
 -0.142268218853767       -1.04352913580621        2.07370978945631     
 -3.986964726570598E-002  0.261318169624544      -0.519936258958157     
 -0.347911286573335      -4.114143287237693E-002 -0.353677961192910     
  0.113265062045643      -0.361878651653520      -0.753371628150564     
  0.372027171912578       0.369955775641056       4.087823322719114E-003
 -0.197698054453123      -0.361312342458100      -0.112140086491274     
 -0.889729743511123       0.718398496301789      -9.719001959584343E-002
  0.203046770463994      -0.533128234476521      -0.381864079736230     
  0.502937280497720       0.311606800874928      -0.444308253325347     
 -0.269359940570942      -0.532340639738321      -0.154201354688429     
  5.292317620812104E-002  0.696542919982774      -0.102490496604555     
 -0.995921478227252      -4.499924130558760E-002   1.11484170978955     
  0.597039280918647      -0.479404347857178      -0.325315549881574     
 -0.337127940925699      -0.117463485762512       0.994965215766757     
 -3.144817609656286E-002  -1.38339872685764       0.270981714527666     
  0.313868140290243      -0.527480777249147       0.483033943406620     
 -0.220583893927793      -5.135525167058699E-003  -1.00878033027046     
   1.31791145235939       0.628422337734295      -0.552294641164722     
  0.776783379080612      -0.224522760090629      -0.394703327833996     
  0.281712222552566      -0.407499830676524      -0.263666689222255     
 -0.320058246809597       0.726376512720560        1.09199044965467     
 -0.468656330170212       0.493604334828579       0.813688787613748     
 -6.392843860494200E-002  0.644042769665651       -1.13284048313230     
  0.829462174358997       -1.14515378777754      -9.674914504615387E-002
  -1.95335988442219       0.804626623215419      -0.315798809925955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8164069451625       -3.52769505127994       -4.03870483124119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3454395202853       -1.63315507206653        9.61025385079154     
**************************************************
     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
--------------------------------------------------
  4.060676554170529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91065745454611      -1.191549629404669E-002  8.267651949009358E-003
  4.980025733453843E-002   7.80877992624855      -0.105710676685211     
 -4.060945350881937E-002 -4.423068919766573E-002   7.81648741910355     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.01505377023495        5.29890491184553        4.17621840912338     
   5.78690668068476        5.02092723209054        4.44329373980021     
   1.77220269294278        1.48968544818913        4.27520056678293     
   1.92172071393833        5.30975324954261       0.343784038566169     
   5.84137219393821       0.987247979299943        4.38151005523818     
   5.88619457093088        5.00352116878243       0.588589422733103     
   1.97862978659531        1.33912317717874       0.240875856148671     
   5.81543645182923        1.14989454031289       0.625507473397924     
   3.85790786362324        7.16465043638863        6.30122176099839     
   7.80324536936313        7.07033483466584        6.30923805912657     
   3.84646185919000        3.27758955109223        6.39500787385774     
   7.80408810677277        3.16857768307535        6.29338252855594     
   3.94040531966008        7.11671105669109        2.35502445304565     
   7.92129353904297        7.05538130646548        2.34615137394447     
   3.90980506251542        3.16711012043283        2.49313177051647     
   7.87649434538814        3.13786690610832        2.48187725045577     
   4.27767623739714        6.86605678015302        4.33884164606868     
   3.98147674507187        5.15447641983364        6.58175815030189     
   1.83820371081480        6.81411470037517        6.01441611148764     
   7.68713133061980        6.83426281432370        4.31172831524752     
   7.49576997956421        5.15890405142463        6.56410904246459     
   5.63155594777591        7.47190687003978        6.46322445980090     
   3.70865902242905        3.51823240991844        4.46839368708898     
   3.60420138481958        1.18563691147221        6.09152676895600     
   1.92595273153089        3.29491379921521        6.53179918086265     
  0.113359353525314        3.67586152879023        4.32351409139764     
  0.117784397875128        1.21875904968322        6.03894585256281     
   5.84359171877649        2.91436802783660        6.11547090113721     
   3.60115260531128        7.47795498259771       0.522717691470802     
   3.72712518548114        5.13519120664535        2.10556903208952     
   1.99305155178663        7.21195523335801        2.76399833617244     
  0.326380490758980        7.31990478022307       0.297964409334901     
  0.396071743065268        5.19052000975485        2.04456682167767     
   5.91039472928436        6.85529726525948        2.04804553327977     
   4.07131761846053        2.82998799590915       0.502650815637027     
   4.17024964923029        1.27365891800623        2.90777325472679     
   1.89690012948952        3.05429634995239        2.41125812934898     
   7.69061586262122        2.87103534557604       0.484147077212791     
   7.66532730161486        1.26268753214311        2.75066177665805     
   5.80569754164552        3.50302708162492        2.57783511108323     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.382825817942     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.585063082500370      -0.202403176498131       2.243960974602348E-002
  0.621775734590706      -0.123957848688681       0.659696387994163     
   1.05415261750555       -1.00380118032639       0.810448516204707     
  0.517806680113199      -5.109237392098675E-002 -0.476756648991387     
  0.166864114442075       0.353462508826154        1.55073626816160     
 -9.261051117089049E-002 -0.422259355520918      -0.631973779322352     
 -0.755558418186087       0.745883366941391       2.469091601715652E-002
  0.404779158293389       0.492416438094721      -0.313524508428906     
  -1.46884298856298      -0.848528755937814      -0.254799302692521     
  0.381112803888839      -0.168767136711428       -1.37776366776345     
  0.428120904668147       -1.80339001651222       -1.06915887745003     
 -0.581078873019394       0.106691154742013       0.424820837979585     
 -0.333836090125480      -0.128663315939865        1.03695321123550     
  0.388365010478860       0.217438219796791       0.365758559392267     
 -0.395785818519438       0.603529722352742      -0.189947403106646     
 -0.184111789815648        1.88640423105986       -1.20265151703925     
 -0.301815877367287      -0.393580726382326      -0.474480344734624     
  0.737019337466378       0.725923275993535       0.539534994656554     
  0.402034274890380       0.141442266114126       0.556033119528691     
  -1.00308395625915      -5.889863308903643E-002 -0.452607177085459     
 -0.248786334869563      -0.451595740598425       0.497321378589160     
   3.13752373898056      -0.396488474137565       0.702567131819236     
 -0.142847374468601       6.871413908375748E-002 -0.639795215366274     
 -0.826174227784659       0.969987828516027      -0.183248908313836     
 -0.766927364557042       0.484101248420865       0.176040478934532     
  1.270011669063998E-002 -0.909077050848842       0.350204757824849     
  9.275211201922334E-002  0.369402887778539      -0.161142835464809     
  6.555852624006896E-002  0.459103830144763       0.137516974403202     
  0.267338782214412      -0.329246821855999      -0.739310587390391     
 -3.369692710054299E-002  8.031800349062317E-002 -0.131035200930408     
  9.055293942618323E-002  0.897514799719620      -0.462542334136612     
 -0.319803880267579       0.289650900831880        1.79149512959590     
  -1.27095245763251      -0.343974419291408       0.318421609242934     
  0.272418114382082       0.450243311163448       1.865482626428995E-002
  0.200745674490642       0.270506240345424       0.414227830373985     
 -0.670780126127596      -0.170494540647105       -1.21592693932619     
  0.533445950376024      -0.965945488884858      -0.530475060295107     
 -0.357186742203824       0.169420224624783       0.141581611079061     
 -0.458314765832846      -0.826148773996561       2.048653784844329E-002
   1.01570202840439      -0.185651082187258      -5.106123035026635E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.9758022479001       -8.87835951926726       -23.9935448744029     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.90368014207965      -0.850421167216052        7.98621715173681     
**************************************************
     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
--------------------------------------------------
  3.999842982726717E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91716612972755      -0.154418745546083       3.390617594214446E-002
  4.992366382168437E-002   7.82333967126184      -0.111829121619275     
 -4.054877946196135E-002 -4.416460471051029E-002   7.80480890873286     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05197787102316        5.27480698865255        4.16755700946209     
   5.85061673629868        4.89191265527688        4.46846210211884     
   1.87724656320581        1.40931450525234        4.30132435916589     
   1.93743553722525        5.26110629717075       0.312655087241598     
   5.78126779288735       0.912259750902314        4.47319131861060     
   5.86217354632928        4.95736283707496       0.615149914991317     
   1.92909799160262        1.32555224328030       0.382047223432475     
   5.87834704559075        1.03433874865282       0.608857451425051     
   3.76733175398311        7.03611060036394        6.25198618263950     
   7.77057144258836        6.96426716563526        6.23884129859427     
   3.93568286735921        3.18319312827002        6.24087728755206     
   7.76702275190790        3.01972129735841        6.30306306242854     
   3.92522614565947        7.04158723773755        2.47159297231921     
  8.588973848882793E-002   7.08283612527508        2.39417790506202     
   3.85997220259077        3.06292094353249        2.43541264458693     
   7.84239108629137        3.10606007765788        2.52268714555867     
   4.27160346009885        6.72197448153391        4.31466104438631     
   4.17075105295425        5.16352127161237        6.77676611895260     
   1.90433150900975        6.88935004527753        5.95513903831257     
   7.30710982074289        6.73563951623670        4.30514628262682     
   7.49731651869725        5.04664262824505        6.44979533186855     
   5.99435618714083        7.27557484307060        6.51747238606551     
   3.74287067328747        3.57474696125956        4.30476266444885     
   3.51875469530357        1.29357731194269        5.98777608898669     
   1.84810313819643        3.45114499189589        6.55264975355529     
  6.797594532875670E-002   3.37413203846300        4.44591179964245     
  7.278338281984548E-002   1.23907229884321        6.07337998267840     
   5.78194510546178        3.05451568057074        6.10796143267438     
   3.52597027398021        7.32557123344283       0.399028222676797     
   3.62617459767513        5.09077945013025        2.19241294185124     
   2.01583774635658        7.31662333210981        2.73456373078254     
  0.297284008230993        7.37513506319022       0.508284268327699     
  0.235927026216729        5.10507768869677        2.20216641576366     
   5.87430058317933        6.94504907369127        1.94523530110871     
   4.04855873621033        2.68222670539757       0.557230073560514     
   3.98357616456698        1.14464592182909        2.76088854135536     
   1.98991959073703        2.80680330292892        2.33921755114244     
   7.62497164445987        2.78077845176973       0.529799595963056     
   7.57659089047840        1.06757413236629        2.87172592498011     
   5.89943264203481        3.38652555681253        2.48113337764965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.294802594748     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07662213501841      -0.661102458538834      -0.294031215948816     
  0.795887850688623       7.260892798373661E-002  3.217602015163558E-002
 -0.673693425083296      -0.187844252151456       0.436371861222314     
  2.636467956060070E-002  0.324427742106969       0.207239763292516     
  0.591629143815799       0.237254201095142      -3.785358431818119E-002
  0.434603168408016      -5.447640492359382E-002 -0.463910237990589     
 -0.266038591167805       0.318240122489829      -0.277757016830325     
  0.279065027233281       0.458706396048608       0.765607793681706     
   1.49769743689102       0.404089916037185       0.503268201768173     
   1.25395953115267      -0.106818763869683       0.216395204955993     
  -1.29238828955948       5.120334083641483E-003   1.81614213133769     
  0.229008014703399       0.778100611405011       0.951612467290815     
  1.606707471578922E-002  5.925183361709213E-002  -2.27513189438278     
  -1.94255734793615        1.17108904885982       8.364042569755210E-003
  0.876826303652048       0.506534199605508      -0.381364789849493     
 -6.702818554019180E-002  -1.49233638880277      -0.656980707542398     
 -0.609964476135669       0.144567113070592        1.18704058017857     
 -0.801028060257608      -0.615738398030928      -0.829881475333049     
 -0.488432521893397      -0.496371303723457      -9.710355174613113E-002
   1.11648873969666       0.126219889690522      -0.254099017808884     
  0.395744350954868      -0.313093070620444       0.902256244162924     
  -2.17929251571498       0.335022354079745       5.706586255248015E-002
 -0.242933869964536      -0.360352361396244       0.637494262673248     
  0.588291396050660      -0.866299647754065       0.138828737497040     
  0.527873774314015      -0.197403778089291      -0.239970449055460     
  0.486953044341497       0.402130832836078       -1.24050952578557     
  0.228614916219444      -0.264558002103864      -2.970337069961586E-003
  0.206153269277731       -1.19224495224330      -5.619397514130910E-002
  0.209749447821937       0.186903632121727      -0.216394124768474     
 -2.447913967417115E-002  0.357627273394132      -0.581915314213083     
 -0.680421475047431      -0.450430062176669       0.559532928215774     
  0.364861590716010      -0.486264006346153      -0.524185670417151     
  0.499561150049004       0.722068129399345      -0.115202152139069     
 -6.243757823639706E-002 -0.412542792224039       0.464485621931118     
  0.283155145838157       0.684836767937384      -0.832626128565689     
  0.750372341163145      -0.154884755045023       0.552923842361723     
  -1.31004728065073       0.371176548947360      -0.219495304566894     
  0.204053545159654       0.286056434205766      -0.172695615430390     
  0.211036621978778       0.300461818401305      -0.453854730078747     
 -0.356174448975837       5.735315115375463E-002  0.780766194703664     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.6958291432275       -14.0406262288432       -17.6226576347417     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0775983566735        3.82245146318778        7.11076153269549     
**************************************************
     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
--------------------------------------------------
  3.999842982726717E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83374113835189      -0.275172426837352       2.643473505772563E-002
  4.938619813465787E-002   7.81456121881801      -1.839389730157184E-002
 -4.043242125538506E-002 -4.403787058271198E-002   7.78241233899272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.89674347283848        5.09966533525705        4.18491718853470     
   5.92655316473764        4.76263363215638        4.61989503046851     
   1.88578617397750        1.32448032393472        4.41957046874617     
   1.88743018048026        5.29587052636191       0.335794008254953     
   5.68471582800470       0.860368519630616        4.62695250416205     
   5.75340855850948        4.91911444790471       0.605294450117462     
   1.77937669999000        1.30843784152573       0.547171993093840     
   5.88732269906123        1.00003271715744       0.641045165008787     
   3.79801889722612        6.87830947344654        6.36612617605527     
   7.82638735348226        6.83453674770052        6.43310871252627     
   3.68732230413114        2.99490381978478        6.35951352638199     
   7.78387460492584        2.94207313793393        6.37578363771456     
   3.77068480485838        7.02511657355161        2.34146229963165     
   7.61224396462195        6.90841709570803        2.49638885327906     
   3.84397873276867        3.11223805889663        2.38717666723053     
   7.66582793578515        2.94266815672244        2.46708387844859     
   4.15833095498674        6.55576144228708        4.15894546927536     
   4.01536442187152        4.97330314826656        6.46381883769156     
   1.95866076325279        6.66470882251279        6.02525610179789     
   7.46236338919506        6.75886601619286        4.54329464006527     
   7.44865631788753        4.94041503591181        6.69503814712976     
   5.75850019368038        7.01811278472050        6.61656832591602     
   3.45661366132685        3.19012946950830        4.39679927914196     
   3.57821855704964        1.03138543469266        6.10376068017169     
   1.77823312143031        3.15073904564475        6.64253467824798     
  0.191877791689099        3.51526416452563        4.44696752469493     
  0.262159989662232        1.24850354487812        6.18567796552122     
   5.86225102451053        2.67403824042042        6.13794970176859     
   3.47452729866892        7.42134163867279       0.538789468251893     
   3.55610504930787        5.07982276686302        1.96903203068449     
   1.81456726501264        7.33038278444358        2.76419207263822     
  0.244430351309911        7.36487713172784       0.434050520434960     
  8.643231851164437E-002   5.26488092829675        2.22576710019642     
   5.78775418434900        6.57997591507564        2.18828999505556     
   4.15747490415001        2.82346460928600       0.514277339030632     
   4.12654401169797        1.17773376053124        2.66000556242314     
   1.98207897303871        2.97461755301442        2.22892896398613     
   7.38782165791923        2.83549444024449       0.512852316751755     
   7.35487871860716       0.990233613061818        2.47592630920766     
   5.84254622301561        3.39102653151890        2.70099277889203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.987350420262     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.758338629989615        1.01455892102694      -0.817620832593760     
 -0.631671977996148        1.21257936277780      -7.612020276564178E-003
 -0.258394600662040      -0.703409969893370      -0.463530888320912     
 -0.374398037275074      -0.313786833440940       0.746168576540128     
 -0.110492166273002      -0.760292205623987      -0.786485351611537     
  0.285704716990594      -0.518493965923889      -0.258455368315689     
  0.494413604839697       0.242795838169096      -0.149573203499888     
  -1.52947368218443      -2.705057812272050E-002 -0.427275833688750     
  0.767768842880680       0.800224430601545      -0.499288289929836     
 -0.860046899168629      -0.187222295256243       -1.65654645365255     
  0.898564996070281       0.363401136538870       0.409218618821172     
  -1.26822738453912      -0.319771971883592       0.829301112407169     
  0.734031774390627      -3.352330894643100E-002   1.51399561031606     
   1.61721678801004       -1.14896943553293       0.305637304420308     
  0.987998703437730      -0.318934052609235       0.350118067540971     
  0.908964832188075        1.23784098450651      -0.136643401807542     
 -0.178830246960924       0.342218105226933        1.83344423686407     
 -8.073484050297591E-002 -0.788118062557149       0.431201675613124     
  -1.03329202078878       0.145070357253966       0.267939521133946     
 -0.394338398945971      -0.131363150794818       -1.09128369050854     
  0.609098472429148      -0.684158949285888      -0.535407157241505     
  1.733208006188449E-002  0.757793173196466       0.343223696846629     
  0.492641560626506       0.625867317646797      -0.105829714967056     
  0.116182615831633      -5.621283407756141E-002 -0.345727855871937     
   1.61544080424165        1.25090298095705       0.153104538322923     
 -0.143108636137599      -0.682933512378162      -0.760857082731583     
 -0.537528075976342      -0.287744444861477      -0.134123565976385     
 -0.915854511336186       0.430335934165286      -0.523778856416982     
  0.416693305895243      -0.887312312222555       -1.30374260128241     
 -0.395174533017788      -0.146633449976883       0.258036355307530     
  0.112601505894323       0.193148144487622      -7.233520351113729E-002
 -0.118277799595315      -0.158100795316267        1.36837523631407     
  0.631302270430826      -0.822121646390851       9.324921363597152E-002
 -0.571222781672860        1.00459538272706      -0.489684113036373     
 -0.281198580811713       5.439006321551337E-002 -0.238070557887862     
  0.213576669964784      -0.666069106912917       0.428813778235456     
  -2.32747036149374      -0.414304900955199      -7.490697990087702E-002
  0.644538841627411      -0.135821344134702       0.444678724272130     
  0.619190047675692       0.866956515319011        1.07980240604674     
 -0.935100763984531      -0.354792898383080       1.740234038830050E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.42020162266087       0.884723105197348      -2.732952400691934E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.5702817593223        5.22719130334065        12.5935670630791     
**************************************************
     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
--------------------------------------------------
  3.999842982726717E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73491801914771       1.371245869464455E-002  0.105696203431775     
  4.811082976402586E-002   7.80566395356651       0.217909737709390     
 -4.111210800246056E-002 -4.477816651538955E-002   7.91323810610987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.81685734618035        5.19690927362644        4.63362613199225     
   5.56719084327479        5.03499770032984        4.83921401040434     
   1.79396293589512        1.16697567841252        4.61741204575845     
   1.82011738657805        5.24677385974309       0.621861214565628     
   5.76605526217336        1.15177357524703        4.64569929567043     
   5.65435117840066        5.06746450733244       0.957120405888861     
   1.84244482580871        1.41553712531131       0.614671946107386     
   5.48408938144000        1.18943047894382       0.804653244538941     
   3.82313382142954        7.06887148834484        6.78220297614113     
   7.62434503094730        7.07917133012206        6.90067128907098     
   3.64460444774397        3.24842117670783        6.75984247011421     
   7.52497859338743        3.19626714874681        6.73865580822070     
   3.74152179722272        7.12828906529581        2.79350911861282     
   7.62844937146148        6.96367047804974        2.86880214696231     
   3.75001277831987        3.12394528980089        2.69399360585221     
   7.63003809336170        3.19037132433044        2.73803251513077     
   4.03392638933686        7.01586460859185        4.77665757581673     
   3.94538250738857        5.22765047258965        7.13209228374344     
   2.01340969545900        6.77493104811402        6.40283487730290     
   7.16808624484436        6.85103386789883        4.84402667609492     
   7.32961715358997        5.13477775481170        6.97307191537381     
   5.66663847880607        7.35069086557748        7.23422402835632     
   3.46293079537341        3.49777559204458        4.72630204297507     
   3.35475092878145        1.19911372920860        6.40014782715182     
   1.72075271579736        3.37688752275024        6.91671942029505     
   7.72543801757909        3.54088418962083        4.72593997295521     
 -5.872519282641974E-004   1.19660118668707        6.42886541084885     
   5.52871605581405        3.03955602748896        6.48917735193318     
   3.45659997088473        7.38105650871669       0.790703842606238     
   3.56612450241915        5.12057925776520        2.57772421579267     
   1.81981285599662        7.29605060703165        3.15472093067782     
  0.183413259567202        7.36922108861325       0.792503025991943     
  9.922848826578044E-002   5.06514036643414        2.51982604478228     
   5.74369227420546        6.74853269642307        2.41438149030806     
   3.90617266831057        3.00834528815471       0.733519014968940     
   4.02772817390214        1.30059930793816        2.87634473625215     
   1.78913418566226        2.83141633185137        2.55603545106576     
   7.48374948921315        3.03020519443884       0.865500479379415     
   7.27417526626574        1.11990119478519        2.86085707065836     
   5.69312270518417        3.42216431214481        2.91167507946674     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.396774475717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.579907940184392      -0.316154197704658      -0.542357908478533     
  0.476866710386230      -6.420503968066595E-002  2.938599403974716E-002
  0.258771020952541       0.527250498954143       0.174364798371337     
  0.219923861108825       0.356849111288796       0.535417107431219     
 -0.728962697712899      -8.803243476517256E-002  0.538948127918240     
  0.405961187568104      -0.454202312986170      -0.898025979507930     
  -1.44985098878627      -0.717595857644957      -0.302855722900802     
   1.92031460642607      -0.180810609189004       7.452791405422507E-002
 -0.453277890831890        1.16594007273914      -7.067847369031698E-002
 -0.707646971212830       8.691638643542205E-003 -0.420704061787586     
  0.326358084309335      -0.575530792295572       -1.74672224704089     
 -0.172870272219144      -1.582841728671322E-002  0.100880961411535     
  0.391518615483149      -0.732776320529355       8.855985975563385E-002
 -0.369281912703877        1.23806412503364      -0.356978193586356     
 -0.737314240586387        1.94802993766192       0.626286927592783     
 -0.312087104295589      -0.596062586332624       0.722818945031391     
  0.605990820147849      -0.554281041327246      -0.276080197659634     
  5.237182402666896E-002  -1.56345179492345      -0.265743862527996     
  -2.59208077357405      -0.105087564522846       0.169783337231082     
  0.773745595225234       0.359565113948676       0.327392569229658     
  0.197512554679290       0.274954091350485       0.631600428104489     
  0.329511219392470      -9.097631992162859E-002 -0.680418158036218     
  0.276983436040408      -0.385850295903552       0.133416562326285     
  0.422013985641136       0.908508635078114       0.183769209554988     
  0.305022817016085       0.369885112808424      -9.347315375627913E-002
  8.733360108389664E-002 -0.778529436051225       0.700270145174126     
  0.460897369475925       0.437582311843322       -1.01474618266229     
  0.821287505657686      -0.340124251473219       2.927347688801241E-002
  4.291394226521999E-002 -2.457388511005081E-002   1.30606143882241     
 -0.617617157938294       0.498476557374827      -0.204789099685026     
  0.236941079752930      -0.141892440179853       1.763194028094135E-002
  0.985496665848808      -0.891177498261405       4.651504159950403E-002
  0.555522893880143       0.811513373978087      -0.426319172126107     
  -1.05491816699025        1.21377766559410       0.913566982368126     
 -0.150127323371589      -0.152127724542798       0.730831837229440     
 -7.361491865965154E-002  -1.68145152997890      -0.135449877228149     
  0.511131785028561      -0.148366740485276       6.450941240668234E-002
 -0.612381291562197      -8.587175184177356E-002  -1.19431839260796     
  0.143116868466188       0.369935983936686       0.240766806850973     
 -0.213429579247943       0.192711582095345       0.241930287404406     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1871802993904      -0.270287865810124       -36.3237213458826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.93376909467868       -14.4388567478974       0.484590588430047     
**************************************************
     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
--------------------------------------------------
  3.999842982726717E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75474175592985      -8.664708348318348E-003 -0.178355252931242     
  4.858264526012466E-002   7.70367934910015       1.791914988197175E-003
 -4.159680071085070E-002 -4.530608035568051E-002   8.00653151764994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68252677098886        5.14749141541643        4.80360881941837     
   5.54750119713527        4.98704593233699        5.03149526318568     
   1.70775938619612        1.38865518392455        4.77300251035499     
   1.74326696493634        5.01448613314078       0.985065142692409     
   5.57332574976970        1.00182403114557        4.86515763021762     
   5.71818688472113        4.81445573421123       0.861992880771127     
   1.77155790798430        1.22680213805381       0.810531796242445     
   5.55540091582425        1.02293297480690       0.802621801782190     
   3.69371099515833        6.87504800143056        6.96409839222694     
   7.54860346317981        6.89340579188489        6.77461116926969     
   3.58616140899570        3.12405601079967        6.91457373292415     
   7.48259612181700        3.08145915062816        6.73347393944721     
   3.65986704802602        6.93797125832315        2.83996925393319     
   7.45476482633609        6.87904420413031        2.74871568307377     
   3.68756666673172        3.07472214222956        2.92168915061600     
   7.48519571350161        3.07823918090435        2.77658896580627     
   3.97331648877641        6.76453580429004        4.92083802520406     
   4.10658632497659        5.00933600088984        7.09586435205542     
   1.76283639459837        6.54406926948660        6.76071298576573     
   7.26165160548500        6.51861444079296        4.72998707459431     
   7.19896272433659        5.00511738328148        7.05814223224614     
   5.65133613328902        7.12501191554952        6.86764226712673     
   3.38444683134038        3.38506527739129        4.85794870103339     
   3.24444251432862        1.08487294874119        6.74448016595378     
   1.63310924092985        3.43974437659089        7.16281664413141     
  8.083013947823561E-002   3.45796992405552        4.98323887625777     
   7.65597999919863        1.13917626309157        6.46004748250280     
   5.44288831382324        2.81963419310336        6.57644423470605     
   3.36298655117967        7.06353223390987       0.897714670470451     
   3.34358327740576        4.98780688968519        2.84205802510160     
   1.72819490418919        7.14498205688704        3.17063415563223     
  6.935658179570391E-002   7.24031993904049        1.08885271031158     
  0.138019372339597        4.93507922311124        2.59578937927254     
   5.48743694161757        6.73924811821394        2.23750674068901     
   3.81298291837961        3.05103053938007       0.896899745822537     
   4.01115173968159        1.14014219566391        2.94225312661261     
   1.67035163313949        2.74012777211095        2.74188134554092     
   7.17953641782462        2.77722714643788       0.793450369991440     
   7.28009326004419        1.04708850431781        3.21879963345573     
   5.61551286357682        3.38556029271153        3.09865595362435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.821685897528     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.281222246582727       0.376517235477393      -0.114646274892448     
 -0.332036792656618      -0.865861368466412       0.103076861415398     
 -0.112042618638663      -0.708549098367222       0.437763581861224     
  0.887052451403773       0.908154780354959      -0.684769972712728     
 -0.200360488009237      -1.934430136099348E-003  9.872428663441805E-002
 -0.814934025149778       2.068262013009498E-002  0.151906748671499     
 -0.539349795772404      -0.342825904527270      -0.198107387065975     
  0.231019905157159       0.238362456081151       0.426634500357640     
 -0.894345404220638       3.194564395398449E-002  -1.10543602018199     
  0.669125250435467      -5.695727996929514E-002 -3.430253434969009E-002
 -0.223463516922594      -0.322414748675400      -0.575367263528541     
 -0.324500345774906      -8.941148581071778E-002  0.452188314955727     
 -0.244180425459084      -0.574509893097429       0.240606491527727     
   1.17366040131455       0.245473843790229       0.354003550298072     
 -0.182280951366347       0.641367565710620      -0.220162777022136     
 -0.114118431871346      -0.958016010200133       0.491987825513765     
 -0.255475613377383       0.342004803594164      -0.541538710461100     
 -0.606072760997362      -1.333527743003207E-002 -0.224352532391055     
  -1.01026333654985       0.178596620642925       0.168575085161594     
  0.117673611216187       0.598536960374505      -0.254083704261619     
  0.361321261553418      -0.523510522353568       0.168792018838288     
  2.714042167971007E-002  0.772011253236837       0.972134731563635     
 -5.604021058635501E-002  -1.06370070611610       0.725230862029312     
  0.175198535618419       0.664650884531377       0.331320708663615     
  0.659813019498679      -0.810886588708882       0.118648476162525     
 -0.394227045420756      -0.798726665268664      -0.322807180858528     
  0.693701230201879       0.217308010538530      -0.157506449454461     
  0.919809122937509      -0.284634368691564      -6.975668332200197E-002
 -0.307533419203010       0.313091960973328      -0.296710284059895     
  9.922054283823931E-002  0.221567786746653      -0.345278797314761     
  0.224325135687109       0.493062614486341       0.599770515019727     
 -0.197001798226788       4.258455663344731E-002  -1.37784439174366     
  -1.02979010195245       0.583290699709700       0.318522486727640     
   1.10559511361782      -0.235810136380241        1.00618525851517     
  0.208751884147261      -0.699651337597692       1.667603256438306E-002
 -0.433856904270404       0.430872522633525       8.969379294220393E-002
  0.153435979338167      -0.131953991541355      -0.317848677977009     
  0.398287663292614      -7.364646017362655E-002 -9.101545012266904E-002
 -0.334065228574224        1.13206838274419      -0.188381628737180     
  0.212685963416426       9.954433891970531E-002 -0.157854179465590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2322612330582        6.27831231342472       -34.6999962612675     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.114996710708026       -1.52351777486686        23.0987293654690     
**************************************************
     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
--------------------------------------------------
  3.999842982726717E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.63570918825663      -2.511497738497592E-003 -4.561859618247502E-002
  4.919089276508012E-002   7.87839196864830       9.749065370426105E-002
 -4.074210690256207E-002 -4.437517159122640E-002   7.84202047841613     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.54526318828389        5.28559144957388        4.92760199673892     
   5.40980049320683        5.10820350975833        5.20833847930758     
   1.64265050746026        1.50425280558755        4.98588056374014     
   1.60061113372940        5.44188199512602        1.04266623367039     
   5.40499558391182        1.04733281827041        5.04007789366400     
   5.46224391895306        5.08491419470445        1.22476309885931     
   1.58582519339233        1.32775023316723       0.786741692409285     
   5.44472771516346        1.12467082578782        1.24242211196573     
   3.58111194185265        7.21991108516865        7.08366609180706     
   7.18809062098064        7.14034431084808        6.95153002115249     
   3.46910283654922        3.41231901305980        7.06421994159785     
   7.20414870816973        3.30061593232311        6.89116303048038     
   3.53663660714436        7.23199843194166        3.11361580305511     
   7.44938547642708        7.18039455291937        3.13933229704895     
   3.36538002135892        3.33114244098953        3.07382745231277     
   7.24586875581773        3.25576018209916        3.01289649139646     
   3.84050939335494        6.86480522212323        5.03743480927702     
   3.84450926593467        5.27471622807663        7.21055345508099     
   1.58014181702049        6.94275099351367        6.75369102439404     
   6.97887207894491        6.87974814939318        5.06308560374654     
   6.90121987089387        5.23134609357521        7.34005214128735     
   5.39796686496805        7.48848143851652        7.36678774433057     
   2.91078208506685        3.34225138959971        5.05424347604537     
   3.27402552516620        1.34689015167655        6.86967709062004     
   1.42296940786649        3.54772618639041        7.29936555083773     
  2.549373865956026E-002   3.48677229372377        4.81653996585680     
   7.52390409453029        1.28023331629558        6.59236803678820     
   5.41020256968329        3.06429836399065        6.47354938488451     
   3.09349888419254        7.37255253977887        1.18831905075249     
   3.18522398690933        5.26107601708949        2.79488876680485     
   1.64774106591789        7.43617097528589        3.43065685165951     
   7.59252115524123        7.52410541512026       0.959702124402391     
   7.48077243003961        5.28931127214476        2.88924262398132     
   5.47842393041390        6.90330446872519        2.80287411942829     
   3.76517292168392        3.04651658520347        1.11914373234094     
   3.63412926127454        1.29447241495219        3.22180105886298     
   1.46732750287891        2.96981459347732        2.67661628701858     
   6.85124489931477        2.88670122725355        1.05642885365829     
   7.11382522575026        1.23585681062585        3.29630693387597     
   5.32796466611666        3.57173607628471        3.34108959776702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.011086698854     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.183678185639531       0.929037089445582      -0.149179548777276     
  6.710464462789602E-002  0.243911922097725       -1.19861600542316     
  -1.08857673140325       -1.44731260181913      -0.963274144521154     
 -0.392891144935899       6.247492158587819E-003  0.137916264680445     
 -1.531928770441482E-002  0.497082560685841      -0.438921973645799     
 -0.859106085741447      -4.877071665783562E-002   1.09426969596848     
 -0.475295233256620       0.777305951665211       0.922289457588019     
 -0.536705304434292       0.585286348443250       0.653085307939504     
  -1.88163950413254      -0.250366884325963      -0.616107468562373     
   1.82737421890817       0.826475716235747       0.783241906759923     
 -0.594234751403217       -2.70797007333768      -0.623477302692909     
  0.855831532520301      -0.827748700312614       0.519921451149290     
 -0.316257527563931      -0.714283822378293      -1.937669867696632E-002
  -1.58583994251501       0.431897291306347       -1.04871212255933     
  0.687990498884896      -0.878902354805600       -1.01090914122937     
  0.153530542600769      -0.771091391072267       -1.05990071541490     
 -9.444403932049718E-002  0.861369473221606       0.529117455509432     
 -0.365211223927691       0.262142734760815       0.106597141846963     
 -1.765149270913602E-002 -0.371713955088862       4.785450406515404E-002
  0.165129682743185       5.577538698912379E-002  1.894009698995005E-002
  0.863643608960719      -0.600389184462772       -1.03236183258311     
 -7.300057415369732E-003 -0.231874444418356      -0.908141976448195     
   1.56168880182635        1.54984920511336       2.029888266537512E-002
  1.002740799995581E-002 -0.442547123595394      -0.311988923717697     
   1.22326966158386       0.105711789471460      -2.830665899428501E-002
 -0.223824398762461       0.299959874860252        2.90746718826326     
 -0.353650778396398       0.452233529260263      -8.527828148794613E-002
  -1.39989256267840      -4.902953009930207E-002  0.553593387775689     
   1.04228577968301       3.055053969331324E-002 -0.485819864168595     
 -4.112876935909016E-002 -0.408886649490359       0.572749787731396     
  0.128156588639920      -0.100287436493385       0.568668226829966     
  0.398771630699080      -0.427557283147561        1.57376864534993     
  0.805250880865110      -0.402003192863203      -0.775935814055865     
 -0.567036547914978       0.858973960120527      -0.170875114686768     
  7.085311373709899E-003  0.564134723012847      -0.189193113331912     
  0.743933559032808       0.331698738874873       0.390114560863341     
  0.426230116220109       0.385867273684513       4.505037092657835E-002
  0.426027525939065       0.935756989792225      -0.535029079469796     
 -0.679809132947437      -0.129940898994484       0.240693216557883     
 -8.304141914634765E-002 -0.180558086114359      -3.471719589516544E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.9201651902883        14.6877229463535        16.1843475281839     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.04763418311218       -12.5795168971610        13.8411535509176     
**************************************************
     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
--------------------------------------------------
  4.040180737523280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85143870286807       4.637553962223260E-003  0.159767639798058     
  4.922208599777224E-002   7.82121533257955       2.154740363240034E-002
 -4.012161293457093E-002 -4.369934678969847E-002   7.72258810794455     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.55805219859126        5.33757077683401        4.88184961770031     
   5.51923919684205        5.10479924320397        5.18836440187514     
   1.61688524103241        1.39701706086666        5.01911340403492     
   1.70504663674157        5.64419184167447       0.989404932653870     
   5.42259753390899        1.19046138722619        5.17317083539879     
   5.66651806998737        5.24259708400439        1.38386050590946     
   1.63914159497220        1.56158601792188        1.03042946496539     
   5.56341998285305        1.36360476523408        1.40556039095825     
   3.52333719408555        7.30178900600048        6.93845271020440     
   7.45746092650424        7.20978698109796        7.07374272505653     
   3.75124991682661        3.34987531819593        6.95931263450031     
   7.60414579346633        3.27664774644078        7.09619264850701     
   3.63647189604205        7.26597905592631        3.08978449083147     
   7.55324988782720        7.37024799132173        3.28000075414085     
   3.76251558191369        3.30915393063501        3.09171752891340     
   7.52067103027678        3.34600943627603        3.15984053514973     
   3.74291471742158        6.88005409790485        5.12256646188685     
   3.85720082909223        5.23025088166313        7.22201262236353     
   1.54087271455224        6.91575472487407        6.66865866571103     
   7.30458062966322        7.12821689083215        5.17807392202405     
   7.33944015609770        5.28364826047218        7.20701639716610     
   5.52544048024326        7.36694889599674        7.33862931695357     
   3.43702381397672        3.60780798846514        4.93098788249936     
   3.30937806613216        1.32517396586161        6.59874489291188     
   1.72839758908838        3.50904644321843        7.20722214299040     
  8.502795982008690E-002   3.46703491701608        5.02279366772102     
   7.78244508961977        1.30367390444388        7.05580514376576     
   5.59213125265349        3.09987098798876        6.56431111072738     
   3.34599804943318        7.69464168415357        1.16745050017314     
   3.25063534224981        5.24726954723359        2.85365255603338     
   1.65347422726740        7.40631994460538        3.33066254140457     
   7.82871272426777        7.38167416866037        1.38720325048460     
   7.75870835039822        5.26921522978001        2.95813435650435     
   5.59894729165287        7.12659166487711        3.05141424033482     
   4.01519585706294        3.03441539729818        1.16334005015078     
   3.95892246728886        1.36760465193062        3.37789957964578     
   1.55715752129426        2.84465433297229        3.07608347291003     
   7.29031090733781        3.25483282321668        1.26606971633967     
   7.01978307858142        1.45160486027468        3.36675485729334     
   5.64407714675863        3.67362216534277        3.37816613872374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.527378728926     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.386454766232203      -0.556277875841635      -0.694303805548673     
  0.449056891929020        1.31343020112890       0.630040089211089     
 -0.602846065979550       0.512085250140482      -0.838154043001936     
 -0.258734746714902       -1.16070932911489       0.724917602959243     
  0.790231468573177      -0.509130542761338      -0.136256668666627     
  8.183936150554610E-002  0.535486687808372      -0.542378194681258     
 -0.236149873235862       0.334935058988485       0.314576467301154     
  0.828681056306820      -0.978522211361884      -0.199155837713550     
   1.15045459033069       -1.90808243656123       0.991348716222940     
  0.151724249970583       0.155941126262873       0.866576410371781     
  -1.98663990071371      -0.728433570318989      -0.551657478938498     
 -0.658444825659951       0.723942041880181      -0.645161375937900     
 -0.493361068508368      -0.434607217019782       0.812400646489224     
 -0.149271989162472      -0.993261879443518      -0.460625991999933     
  -2.01942708345505       0.341735028418068       0.436751050662439     
   1.01974862238089      -3.008731460842231E-002   1.34060505951115     
  0.389289800736955       0.347654544369881       -1.15843687688132     
  0.226145296049860       0.699549450431670       0.528800058611004     
  0.731065508290094       0.803908913966982       0.398001291274506     
 -0.504399440608303      -5.500538427964120E-002 -0.706495554921909     
 -0.415456123530725      -0.604523906157393       0.159571820804759     
 -9.029971558219303E-002  0.689161729194760      -0.171920428677423     
  0.173081881896495       2.972404646869135E-002  0.967283604931025     
  0.286823930897436        1.11167472200483       0.332170192256890     
  0.127844427448235       9.361267769100051E-003  0.518349366145280     
 -0.580228900434881      -0.156940561095179       0.217295177746874     
 -6.336387210340941E-002  0.535892474274160      -0.468924826802059     
  0.467433206119269      -3.241156805776039E-003  0.962411324382760     
  0.240559080282316      -0.671832631617644      -1.489399952201248E-002
  0.688259410030633       0.206718055340553      -0.478183621942823     
  0.643220705603945       0.605546524122503       0.266804164888072     
 -5.558807127626630E-002  0.556574083010858      -0.678689557720406     
  0.339564072339280       0.352031589971429       0.270648530083154     
 -0.994455423352946       -1.02158568062010      -0.749963408302584     
 -0.342029161593888       0.505520216764191       8.352939922237118E-002
 -0.408380064483410       0.143115516239574      -0.108184224512684     
  0.708065319162262       7.858919767688756E-002  -1.35051978746783     
 -0.298784696130277      -0.269311141072310      -0.438389955175520     
  0.618425615286189      -0.553735639008725      -3.732209660415106E-002
 -0.343884271687594       4.344033968306393E-002 -0.389413689940632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4937686170913        7.82591936074874        11.3834988944903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.87355216081712       -5.94275654541906       -1.15260280615313     
**************************************************
     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
--------------------------------------------------
  4.040180737523280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.65920397936612       1.230415695574051E-002  6.439035901076044E-002
  4.995552238631475E-002   7.87542460299396      -5.433054263554429E-002
 -4.090197023744083E-002 -4.454929029643330E-002   7.87279089356808     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05757072115833        5.54895718626191        4.85678838385871     
   5.80140922603457        5.28804835160130        5.23231261553714     
   1.99886633596816        1.69125132360201        4.87773094278531     
   1.98609920276711        5.64853582567369        1.03777950649111     
   5.83543044706526        1.43640392934109        5.19875690653840     
   5.80178116345235        5.19180583791537        1.26395357441007     
   2.02287164326260        1.46186743722995       0.871340500093501     
   5.85594810373137        1.22973389585163        1.37906174446764     
   3.95141125783516        7.24907104324049        7.05857528588800     
  0.112113291020521        7.35795783600986        6.96379047592918     
   3.86170482785000        3.46216174634358        7.06117370650708     
  6.203350295335731E-002   3.45492364087581        6.97849311640733     
   3.93598425360357        7.36817293611575        3.16789272040967     
  5.622489738602389E-002   7.11060414499269        3.11581651348814     
   3.83702742903406        3.45996517193858        3.03641147098326     
  0.107907096696145        3.42755604582130        3.06722001595992     
   4.11524846048214        7.12207741132678        5.04928444053146     
   4.14712584393917        5.40551472618807        7.31080001308630     
   2.05409001098463        6.95363445102106        6.88777059534544     
   7.52915676786162        7.07668915345827        5.16705375908477     
   7.31959107483119        5.37465321254834        7.41511002181422     
   5.78120622722033        7.71751903050221        7.24519210668154     
   3.65938409427594        3.73987298642414        5.00926223204917     
   3.60032665104107        1.39814661545793        6.81149353097199     
   2.02278299569903        3.79180133172717        7.22530185806860     
  0.335364078842735        3.83412711102105        5.02428148041269     
  0.251050819998880        1.46813634891821        6.58763443693080     
   5.72864203428928        3.26863351976621        6.68976314275875     
   3.83353149029331        7.64780287411012        1.18845019215047     
   3.67061266279682        5.40159256232859        2.70283464486806     
   2.03660226894029        7.52709825384793        3.26377421098850     
  0.323940282414827        7.75456472598348        1.07312873231571     
  0.422588104763890        5.30221144986992        2.88822591927884     
   5.84211958937824        7.05524827554877        2.90246988024773     
   4.10680967343376        3.16789991905295        1.15482333835674     
   4.07224831939533        1.44932481322150        3.38126262384950     
   1.91604510327932        3.05199236168131        2.85092336330440     
   7.44955347334713        3.24057005712347        1.12568057005985     
   7.32278317502194        1.47183899547852        3.33802775419945     
   5.75005124934322        3.69725852127721        3.43992968833147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.901485711292     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.629048385457364E-002 -0.283349618407822       0.404373650294003     
  7.351118080307931E-002 -7.395884059249815E-002  0.226378162070567     
  0.313462188110280      -0.609506814574754       0.313494256054256     
  0.449670485939153      -0.674521963345665      -0.112070014015831     
 -0.805630735499626      -0.503789839920963      -0.237444154655771     
 -0.500072409390796      -0.238739530544451       7.661301796133223E-002
  0.216882740584986       0.792068472476761       0.255636629775855     
 -0.372727092186655        1.06218234142610       0.298812688717353     
 -8.538891892672561E-002   1.79160211505534      -0.299385508164799     
 -0.804619708875294      -8.400790359255635E-002  0.403089872818220     
 -0.114324110915107      -0.825783876243633      -0.244447032507204     
 -0.160659251378052       0.297990390950044       0.355345045322016     
  2.311566835462687E-002 -6.016613283856799E-002  -1.26918002830118     
  0.313279606992187        3.36495601939622       0.450202936122864     
  0.529035512803736      -0.734352748348407       0.759072848377440     
  -1.32674803982252      -0.804991240075255      -0.253943889203445     
  0.170620480718264      -0.473350496682378       0.570941290816953     
  0.508482658435238      -0.502834120304550       9.960956126347420E-002
  -1.25306199357998       0.526432778497058       2.592606517596834E-002
  4.703296221652251E-002 -0.114298021844973       -1.46733878992813     
  0.867033399132240       0.614617913298007      -0.547042028729800     
   1.30312615670683      -0.459611050304447      -0.389764199994487     
 -0.506085918061051      -9.030707685408162E-002  0.216685680726025     
 -0.641965406284694       0.493993107787991      -0.182522121596820     
 -0.931037998652172      -0.570977102218805       0.366688610252485     
  2.670552099046826E-003 -0.632331540312645       0.356920898789200     
  0.638472894754548       0.114392535024434       0.424337788551391     
  0.805570206163976      -5.969624274475981E-002  0.356663574293903     
 -0.518422267378410      -0.151011391103517      -0.487293878541741     
 -0.352023526862924      -2.447016665882600E-002  0.453309549814852     
 -0.789918794959463       0.202246395298462       0.476484010898931     
  0.321734707631362       -1.03515591472388       5.856817419557734E-002
 -0.268592732330693       0.243529127398451      -0.785909405502824     
  0.346430309387477      -0.523103755383333      -1.022960289391953E-002
  0.336168092607800      -0.156760434864243      -0.491808211215907     
  0.320938097421619       0.296697047998797       0.248145905532205     
  0.514574362389643       0.206538649160057      -0.251526538265054     
 -9.645060960230224E-003 -0.353104374244450      -8.185469979664392E-002
  0.584103810108428      -0.274524034759692       0.601366418864942     
  0.765059926568493       0.299361801038349      -0.685562453338925     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5349387131995        2.01959515246217       -13.4347660198729     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.18548814701378       -1.50376121698657        2.06779809769799     
**************************************************
     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
--------------------------------------------------
  4.040180737523280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70380452207661      -5.368962512904539E-002  7.944995320614659E-002
  4.905386642049012E-002   7.85015776864502       8.953194199576285E-002
 -4.113844129402079E-002 -4.480684800537484E-002   7.91830672493617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.59853364758002        4.33210913025524        5.73618766672879     
   6.44961966356551        4.17337262682368        5.98865270062693     
   2.74507905106175       0.318451936952950        5.53109389379737     
   2.73471939276677        4.36393205628740        1.75690154589923     
   6.52060327094209       0.123019862588556        5.76943325132332     
   6.62859705645157        4.00608076735702        1.85770809871624     
   2.72901205309810       0.316740155273671        1.62127675519797     
   6.43167292724261       0.112146198009292        1.80487631866014     
   4.62221741239722        6.17961885574444        7.75760438417421     
  0.796511651114315        6.17394503007897        7.74399186702952     
   4.58721780929401        2.24243563487180        7.67786951057193     
  0.746120989397164        2.21007917125926        7.65088557802768     
   4.69371708137383        6.11787104638256        3.82201350941231     
  0.795410527808099        6.27180234772607        3.72163388461485     
   4.61946554232974        2.31547543109802        3.71992867727672     
  0.784639147114791        2.23403622263842        3.69883391011094     
   5.15894101418660        5.99855423964777        5.82209257297059     
   4.82933021994882        4.22593434948689        7.77278947451530     
   2.70969282313468        6.00634580189126        7.32217666760378     
  0.430488720214280        6.01092776202660        5.79958630826408     
  0.659210733242398        4.21131338629657        7.74320378155859     
   6.54202300663499        6.25837390878036        7.97429579774791     
   4.15046273148292        2.42082019013982        5.72676309415884     
   4.41782663924517       0.312988243099501        7.46836348324161     
   2.77681057440530        2.41408609764874       0.238420978947102     
   1.11022231393373        2.41647672083452        5.65239093993872     
  0.956740011499635       0.259091392699480        7.45220006600688     
   6.58095448888723        2.03567873613422        7.23729057438811     
   4.12939715289992        6.39425110087753        1.80442857922295     
   4.33557715269402        4.27717054227794        3.66732703810820     
   2.68861183995395        6.30376366174062        4.21594014500535     
   1.30788762985986        6.31221524928759        1.82564087861615     
   1.02711037616412        4.14448731677894        3.49125875275207     
   6.62832754946472        5.85957797948714        3.49302410607205     
   5.05138778982650        2.04414805705788        1.74902646536886     
   4.95532598067168       0.250436211533648        3.88046962397691     
   2.83559059882760        1.87840465260487        3.41269633495419     
  0.447613492198334        1.85068571233490        1.61000189777976     
  0.524286940261820       0.296499599362318        3.79891115335146     
   6.50535917496544        2.67694099646112        3.98055178073219     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.582339574001     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.255351743403684      -0.803147513109880      -0.820083707138145     
   1.58741704100580      -0.583599062530896       -1.17034390921868     
 -0.409107116921771       0.721387422971326       0.769030820316317     
  0.116348749576573      -0.422595285092718       0.209562236632861     
  0.624939948621345       1.264391537350199E-002 -1.010699362640891E-003
  0.120832982792945      -0.185526325457983       0.297639500618227     
  -1.04443992302890        1.41492450893883      -0.518312712594795     
  0.840948593296043       0.337270188909681       0.380449506830747     
 -0.370236462887448      -0.143556873258998      -0.621894087467371     
 -6.524129678275190E-002  0.336027921231983      -0.689712853680023     
  6.233432775045018E-002 -6.664347180810307E-002  6.264937986470712E-002
  0.977783318621233      -0.404913856884261      -0.582930260879518     
 -0.191168707638171       0.567987024875044       0.166984224095935     
  0.206966012935846       -1.51465032262550       0.701610464950533     
  0.792199912025094      -0.706545399006486       0.611594081899140     
 -0.109382677024979       0.142747789607503      -8.688108246188156E-002
  -1.59639203574639        1.01771824754586      -0.803813820768360     
 -0.371335888536270      -0.347504418116294        1.02468527941522     
  0.164006034542905       0.297911587414923       0.815678952004706     
  0.106758449349822       0.280171885116541      -0.994801087734905     
 -0.239331300311315      -0.515573173146579        1.04432703835245     
  0.481380932191905       0.543369816841824        1.35170961406791     
  0.682911615464594       9.874018610337931E-002 -0.331196535563696     
  0.158695580049192      -0.957184413139010       0.182784922608485     
 -0.348750185739726       0.379342236879117      -0.434900362424952     
  0.183818757787568      -0.377050177195674      -6.513512534242458E-002
  4.666235406392655E-002  0.151269249248689      -0.424519293345447     
  -1.12716621952288       7.969754841532509E-002  0.735658635491324     
   1.95839417854176       -1.03647386886197       0.117781301540065     
 -1.194424897731419E-002 -0.369702431875235      -0.394849213099192     
  0.614533334443620       0.384327321320638      -9.171877026948073E-002
  -1.15084470642065      -0.103103249476961      -0.393961018112765     
  0.303170297735069       0.294727446268399      -0.443160825951535     
 -0.676483435973086       6.679194588330797E-002 -0.989036768356200     
 -0.196988186434782       0.521432607835508      -3.914104719529186E-002
 -0.204216851464127      -0.214133188018177       3.669922161744565E-002
  -1.55469836648852       0.145775163459925       0.119857201393043     
 -0.414629697618167        1.08539923514725       0.950681292133300     
 -8.386441227396800E-002  0.317350134510221       0.369782284575629     
  0.396584664542900      -0.448441052221431      -5.488082777726223E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.39943338674650       -4.55396880314696       -35.2323201538514     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.40853070993733       -4.88009238304901        2.10738666376275     
**************************************************
     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
--------------------------------------------------
  4.040180737523280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86689918363840      -1.413788321489777E-002 -2.598300257514535E-002
  4.823117836539368E-002   7.73181587553375       0.104306585796295     
 -4.074639020879972E-002 -4.437983684917338E-002   7.84284492700871     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21434920993424        3.98995615586710        5.92612873874445     
   7.07230004140354        4.04832983352567        5.85312252463484     
   3.02419872930960      -1.703462609994566E-002   5.65100450335276     
   3.20550301362439        4.03977625698453        2.03672397524244     
   7.15624874110281       0.286968357194463        5.71641777398362     
   7.21824917304895        4.02863261972046        1.92603224792640     
   2.98730428573279       0.281019743626073        1.79632122135727     
   6.88137722029613       0.167654392083471        1.85486567209919     
   5.19618677068184        5.99358688742860       6.980411110010741E-002
   1.12032791471130        5.95853904947476        7.87042106582552     
   4.99698548876010        2.19426580396027        7.80095802164893     
   1.05365342701822        2.15397485778648        7.73469989473645     
   5.17278730714562        5.98450254868129        3.94746550935437     
   1.12992630851929        5.94446206287505        4.00129688480689     
   5.03207692288445        2.02029952075876        3.75131293876149     
   1.03838321885213        2.17151024724000        3.77219570177164     
   5.49305979144217        6.18217746392082        5.83408007683717     
   5.05786023408638        4.06629882336027        7.52005413191983     
   3.24324905220344        5.94716357583727        7.40209313188430     
   1.01359840089976        5.56048437405844        5.94994144123942     
  0.956062571387282        4.09613606120627       0.266292110446807     
   7.04281141858859        6.10387844530221       0.356364511227048     
   4.75541002446333        1.69383626691736        5.81165272433157     
   5.01743399768526       0.306161638938455       0.498953697610100     
   3.08749891809084        2.29088429652845       0.280435810696734     
   1.22776318931148        2.54240572329512        5.72792150457066     
   1.14667865856998       0.171776941399152        7.35006247866265     
   6.96677481984576        2.04475588068541        7.46567730726929     
   4.93894969380745        5.71143813081393        1.91508375518628     
   4.99687876830622        3.99330339864060        4.20601964835615     
   3.15316090461624        6.01356775529367        4.12139418266691     
   1.40834383706478        6.14519110796729        1.82136572805272     
   1.33815788057747        4.06011702632327        3.55047275231118     
   7.10767060418093        5.88879271070057        3.64961678853864     
   5.30171152861447        2.49831648115172        1.80995618074617     
   5.06249979911889       0.155447457204761        3.43776983096109     
   3.07322184427700        1.86793417743671        3.61347043435674     
  0.881591461670438        1.80341293070254        1.86533223963179     
   1.06323634092207       0.199572031926546        4.11972160835274     
   7.00205049712968        2.13905661570377        4.16863468218489     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.174141563468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.423012391855453      -4.958089370792641E-002 -0.538364031033285     
 -0.535740606534289      -0.265058174579232       0.151045401870754     
  0.662272537575996       0.894413090196370       0.234729916276699     
  0.372059428316440       0.559397525158124      -0.141581618279437     
  -1.16691192871077      -0.392048184640254       0.421803453770512     
  -1.12877258805590       0.805591279952797      -0.104261873174878     
  9.913614380393694E-002 -0.764736238742573       9.607188516636253E-002
  0.549295856062435      -0.103479129986032       0.121700124479100     
  -1.16438061702021       0.444908950679698       -1.48975347611173     
  0.237334130623114       0.102908300716133       -1.31807639910595     
  0.266925306593962       -1.90534135614123      -0.691376658391356     
  0.394094620102473      -0.357695515000018       4.802224276349652E-002
 -0.463666245326862      -0.614870525950042      -0.483958582035239     
  0.815142042394317       0.187358299131637      -0.804476933746194     
 -0.171870420633886        1.13798304538597        1.40267220094908     
   1.67683761442972      -0.950188949081152        1.18264158898572     
  0.283840877848368       0.493566442589798       0.326779036739044     
  0.838506386956394       0.303807776026020      -0.472224277895921     
  -1.04171187989982       7.003372172812306E-002  0.784106130092454     
 -0.264697175843362       0.736419941275943      -0.895250031555579     
  0.350036690092675      -0.652848123225538       0.100097166082949     
  0.949911156959408      -0.185809623656833      -0.221373171462343     
  5.962096763706536E-003  0.171267350041091      -0.109339314213728     
 -0.371707483110265      -0.663137447816469       -1.42128158486310     
 -0.296325970486500       0.134549414601334      -0.552161875119133     
  0.259521531744982      -0.468715046922095       0.851209875399126     
  0.213676413789503       0.644451234451047       9.112057076602288E-002
  8.641390137289101E-002  0.136478861536745       0.112183407918629     
 -0.507639277635832      -0.524408826571511        1.27842103647565     
 -0.165951731967072       0.190161637192029      -0.260201058470146     
 -0.424753906248414      -0.163278648871076       9.717997906006885E-002
  0.709694264804517       0.643484902654677        1.95065812026878     
 -0.633674577278852      -0.288928275848529      -0.170738434951165     
  0.257833696702808      -0.300191501937798      -2.511756535186361E-002
  0.359577344725869       0.333046232939072        1.80155837539610     
  0.425593771845319      -0.294237879084366       0.120842509430848     
 -1.879878788017040E-002  0.685452954852815      -0.457130071995777     
 -0.507798500749385       0.316920512047830      -0.147937401970726     
 -0.219602635087770      -0.410799589358741      -1.225961195865815E-002
 -0.300824372525938       0.378914114375918      -0.831819241638362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6504378180890        1.01698434845200        7.38168847319440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.00380973574614       -1.64222905235910        6.49934796763594     
**************************************************
     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
--------------------------------------------------
  4.040180737523280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72611898846184      -3.937941265432263E-002  1.137473710621284E-002
  4.900698532007366E-002   7.90455842303747       0.165122073638116     
 -4.019628361852224E-002 -4.378067602514898E-002   7.73696068402537     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.40914542680850        3.97673963284275        5.68220933583588     
   7.22927524313005        3.90893979115389        5.69143864222919     
   3.39008650737954       4.973054860222501E-002   5.55028865378369     
   3.33541282392784        4.07561720663539        1.98573827776833     
   7.38484373504263        7.77966753616286        5.75393558642287     
   7.24483284525837        4.03447444624742        1.75885215721123     
   3.39191987388044       0.113394326603437        1.89142670390191     
   7.22125804692987       5.330105877839816E-002   1.81163158461819     
   5.33303790261874        5.96048901449001        7.70172036149035     
   1.39312942585310        5.89952626457757        7.64391331630562     
   5.19227190226394        1.84798191199715        7.53262642426597     
   1.43789288091776        1.96263701479496        7.62738054622432     
   5.32698356827472        5.94241876690354        3.87321456562745     
   1.49289599246123        5.94884171301964        3.75538030762596     
   5.26861884414708        2.03453282502898        3.70389381217650     
   1.42623961194879        1.99871261170674        3.71894521775067     
   5.75002651621671        6.12179444668580        5.68796121220440     
   5.55954267904260        3.94659839720648        7.48590980113940     
   3.36217288009801        5.75873513687704        7.04563937506263     
   1.00611029685271        5.77186993697519        5.67592581664989     
   1.19472462497797        4.09730004946407       0.205170755604985     
   7.24751371816304        6.09011342529437       0.331575704357170     
   4.84255579811322        1.88791910930297        5.74525364065131     
   4.85254041394885      -3.254855060914150E-002   7.67589054743672     
   3.26975106276742        2.15792405917394       0.360088474446764     
   1.66183676314126        2.28198944821844        5.67017862761760     
   1.66095888465299        7.82492962379826        7.29512983106782     
   7.30054408713231        1.90409678925708        7.43703860400043     
   4.98064913220523        5.80769201509545        1.83841676215651     
   5.40272132049052        3.89845025433077        4.00471621788895     
   3.38668495847352        5.85232380371366        4.14765936807299     
   1.82489243007614        6.14514283674673        1.85415866760851     
   1.41288877093484        3.90992580963054        3.54023559830011     
   7.32030125317791        6.08369405893921        3.46160607001077     
   5.55717682962978        2.14479446155846        1.78808475253706     
   5.12318702319742      -3.131940271350948E-003   3.44934115829928     
   3.36479814611723        2.08483464669921        3.45932824974550     
   1.15490271835037        1.68978736417518        1.81488141394381     
   1.41460216515571       2.098607675181266E-002   3.88634267050371     
   7.16086082328041        1.85186645335317        4.01096370459185     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.402977467260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.160892187165688      -0.419311058411137       0.185290161195022     
  0.238638154749954      -0.662808196508582       0.297609637577707     
 -0.431591161736783       -1.12595271475180       0.309597783461119     
  0.179531485891185      -0.234960531280939      -0.861603946391083     
  0.264329304917786       0.784928968839281       2.297407284807814E-002
 -0.916404858869062      -0.345365380068078       0.581491792681459     
 -0.707871892421719      -1.893549379509451E-002  -1.14615383744818     
 -0.428147243771482       0.154681332542297      -4.416545958457545E-002
  -1.09248145084485      -0.570579726439820       -1.30609997822948     
   1.20575597657835       0.773984979647834      -0.507622575625680     
  0.838911188164220        1.88983350786867        2.72417127546176     
 -0.678947485503494      -0.172530796241824      -0.571811457252260     
  0.698223106930359      -8.172530771668401E-002  -1.65112399191175     
 -0.553580967433343      -6.103843619137148E-002  0.545172895780221     
  0.391540295528538       -1.39537327643565       0.458844853409067     
 -0.547577680148852      -6.597383885418281E-002  0.131899270676273     
 -6.016092539370056E-002 -0.131816246751458       0.917591529088633     
 -0.530340127507476       0.298736631117266      -0.319115367779104     
  6.265682900245745E-002  0.128931813768151        1.46759522637425     
  0.255915708299048      -0.369051410911040       0.241617878408165     
   1.02059531315694       -1.13138267489718      -0.363540361782279     
  4.592044911927106E-002  0.953805169846366       0.111706283944964     
  0.410515052171500       0.209029665134730       -1.55289435948341     
  0.856930550641073      -0.285127129676497      -9.658277072601229E-002
   1.14264914684913       0.266215118070030      -0.645027120392919     
  0.268971623950576      -0.133596899665930       0.223561969844901     
 -0.597129441768428       0.631430723719050       0.621398525386955     
  -1.32876441295548      -0.866475528658352      -0.858551453167299     
 -0.229239345063756      -0.234531334998224       0.991253050200051     
 -0.280214335533899        1.72572010532955      -6.712238887487008E-002
 -0.118607298339898       0.128345920847786      -0.270902761802650     
  0.196118474184746       0.116764480259240      -6.268835386901163E-002
 -0.273751836749839       0.876766620069327      -0.258968859145126     
 -0.788696715720158      -0.460586572748446      -8.798726740936047E-002
  0.236227548880782      -0.253913436071809      -0.323330053471602     
  0.469105021529191      -4.495914624456839E-003  0.501380139733378     
  7.599423479294917E-002 -0.112716880863900       0.152795668072914     
  0.146254076371457       0.123087670749180       0.103951246699652     
  0.613764231987070       0.103767508393025       0.149016021089725     
  0.115072106562023      -2.795097778319234E-002  0.242323391541655     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.0851528130369       -18.2583167501103        18.6041582024290     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8837488656007       -15.1449890507433        3.98861981914153     
**************************************************
     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
--------------------------------------------------
  4.052578422265334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73492262460877       5.578857777207140E-002  3.174297746903752E-002
  4.961754098715069E-002   7.95575643634741       0.109378542221339     
 -4.022032929769435E-002 -4.380686591126774E-002   7.74158898439909     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.31030882740016        4.03350979717028        5.62787501588117     
   7.19233486609819        3.93184323699550        5.75665509978613     
   3.53892574607230        7.93932224753712        5.69892632064547     
   3.38912564472837        4.10718242938782        1.83515444728855     
   7.38470960662139       3.787415191038115E-002   5.59257737569844     
   7.21970674516870        4.12497433130638        1.78725005243676     
   3.39101131762705       0.257924836516850        1.85372494103879     
   7.17771442955240       5.279872945899827E-002   1.85218081841041     
   5.40493074117525        6.01503534982363        7.63057094213680     
   1.52032073668576        6.01831987546208        7.54235752733234     
   5.30059063408018        2.07519053115771        7.65231424867459     
   1.41722050664661        1.99750388789911        7.53149653819252     
   5.43598337499722        6.10164621111105        3.82560744877697     
   1.45770678092190        6.01153153798968        3.69901026855496     
   5.35608512639077        2.09640920440715        3.75987702399658     
   1.37112307576978        2.07381932779792        3.68939722998030     
   5.69066514187659        6.31947571877099        5.77832718408701     
   5.41368492553859        4.02884957984162        7.31509519073909     
   3.40695847998539        5.88776724824213        7.34919777778635     
   1.11445853158886        5.69429927873127        5.65922576271850     
   1.50560588897178        3.96579519023709       6.385413688350222E-002
   7.38569386908460        6.28482213560655       0.241595469373040     
   4.99689582862037        1.94349942951773        5.59591954612028     
   5.34215746191981       0.101032306565804       0.159311687539995     
   3.47565836938042        2.24459307319716       0.132580716031827     
   1.76377967446525        2.27969597160307        5.62458854503573     
   1.46177995020092       0.170262330109364        7.41166395621897     
   7.07328642331252        1.81411950474582        7.02192903132014     
   5.05013838667241        5.83454600954461        1.90701487563171     
   5.49095781319213        4.11449333395648        3.94653225677913     
   3.47337096325688        6.03686639444975        4.12229187590162     
   1.83852794791887        6.32083442286913        1.76582682493832     
   1.34200285414493        4.08563462654477        3.45464652306475     
   7.25131589072353        6.09281908592088        3.34974742301630     
   5.64110240678851        2.34512311201522        1.87356567999801     
   5.27526112070673       0.149003290171669        3.66942531833326     
   3.33855652975646        2.13600145440122        3.38751634315150     
   1.10808145770524        1.81324653997258        1.75065099387264     
   1.50848151336285       3.935686817431593E-002   3.91082843474159     
   7.25065961186459        1.95598934388015        4.08233758235118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.132890137189     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.628754618023913      -5.241629473515490E-002  0.292751566729934     
  0.274863628658502       0.182512023566486      -0.886743923057394     
  3.785116587729038E-002  0.342228939952492       0.181730593335289     
 -0.160114927862076       0.375257569153603      -0.332388457633476     
 -0.404034497685057      -0.475229436956216       0.283987709199149     
  0.357325500785327       0.441242220944462       0.510462101922985     
 -0.464398485248760      -0.758572348186277      -0.580962172600909     
  0.538908842893689       0.532024118741434      -0.767010621188702     
 -0.919376456476263       0.357556919744117        1.06462937542237     
 -0.498504039881976       1.248049498616001E-002   1.28721875607223     
 -0.176936051267661       -1.02681752933537       -1.21673018999024     
  0.306274039253766        1.06327047293005       0.386876873695165     
  -1.57487431117780      -0.642269859377351      -0.146498336341837     
  0.384027379340444       0.319400377229471       0.259403477635220     
 -0.127001890867982       0.647844326715175       0.216586831995012     
  0.973551633567559      -0.101171012808789      -9.067359201367607E-002
  0.303932561091926       0.110998953482724      -0.479069017195213     
  0.362948365244552       0.554174508002676       0.795635447302771     
  0.282319581806182       6.562044700520508E-002 -0.565813358704308     
  0.368362958242660       0.412485563655342      -6.628861247307397E-002
 -0.960483695765595       0.914271983060986       0.175794883776063     
 -0.110080115920709      -0.899557155148405      -0.243698447983233     
 -0.870243288969177      -0.120338942005253       0.889462519840589     
  -1.02510392738150       8.537863276701151E-003 -8.651393719320994E-003
 -0.743264217462051      -0.446447394819155       0.657773807030004     
 -0.260709185393652      -0.103937326783246      -0.528168607354314     
  0.747056404147765       -1.95172157966340       -1.07628455926994     
   1.85960210710572        1.57301157969299        1.62965674518727     
  0.128316943374460       3.312621674992303E-002 -0.944211171521594     
 -0.177737469646001       0.197060548757409       0.373283034423261     
 -0.660275298725207      -0.206929954670706       0.158125872281167     
  0.144359200562879      -0.182915032283233       0.503816812866158     
  0.202111431783925      -0.564569949533155      -0.121962707050498     
   1.23797596536245       0.143556903147308       6.168335173105567E-002
  7.972177962907288E-002 -0.103266255327735      -0.959453006661984     
 -0.152436293180321       -1.13621214279071      -0.772093525397194     
  0.562846875338117       0.210384683661988      -5.924365196201119E-002
 -0.281947459464553       2.855545013002873E-002  0.393714053132275     
  0.150661736599908      -9.433519792881724E-002 -3.257510229145857E-003
 -0.372409234284390       0.351927008496224      -0.266741792154930     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9647421238411       -35.8748846934434      -0.442319803919059     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.53695999712081       -10.8687745506804       -5.27157587222189     
**************************************************
     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
--------------------------------------------------
  4.052578422265334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84358420718926      -0.141208686793502      -6.171120147018909E-002
  4.872844537515776E-002   7.79524746982364       8.547502846988203E-002
 -4.060258560806720E-002 -4.422320887054226E-002   7.81516548892501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.55814034079339        3.56578044553430        6.02187548444378     
   7.40146345183636        3.36629487069774        5.93285721728866     
   3.63784882967288        7.51959088451942        6.03589692878027     
   3.57663129416571        3.84020659067643        1.92923089171805     
   7.76789366057019        7.36302048117142        5.81540901093893     
   7.43268169879064        3.82657230561067        2.08671017520195     
   3.44991250584037       1.416744821547770E-002   2.10996214767974     
   7.35348178121307        7.56390977870531        1.96763862822684     
   5.61647600184263        5.70459792364667       0.121795097313216     
   1.65003918370534        5.66776297471450       0.189819981244654     
   5.43571566985480        1.72435417262094       6.875631120600338E-002
   1.49731605494804        1.77229342316354       8.618244794683758E-002
   5.69522806417067        5.53611405967122        4.05188622156766     
   1.75090644386502        5.59381999613142        4.16386342349482     
   5.38732420988495        1.79690471368679        3.97879492705696     
   1.54567270063731        1.87346133623896        3.99104446366094     
   5.89002230713946        5.86928288417365        5.98563450931269     
   5.63703882538133        3.61688171569687        7.63882299590728     
   3.50792894359749        5.41278088553828        7.60271131229549     
   1.35266013107902        5.34950490154618        6.00377799773808     
   1.34599943901490        3.73460948070180       0.524252904313755     
   7.53354591424256        5.85193103562156       0.334867570923466     
   4.88408477585167        1.59287652751008        5.90293810557024     
   5.38216644828972        7.66555210404648       0.375674505769451     
   3.45346443574358        1.92205284652587       0.324580932546098     
   1.64252570506355        2.05897560610166        5.91207750074846     
   1.77872858819433        7.50753987808302        7.64324584621129     
   7.47119181203272        1.42807139906158        7.60042612052091     
   5.52110600388204        5.47313874960194        2.05724365707740     
   5.89214317582741        3.69342503586328        4.19560736083651     
   3.78725803494936        5.20389252101343        4.24000057802454     
   2.07620881342746        5.84294702666847        2.23678078574404     
   1.45367194514610        3.75802950786372        3.78774124382954     
   7.55373276184816        5.92416430131993        3.70036729983100     
   5.61214599019201        1.96394638373767        2.07852365515880     
   5.30498007231877        7.57894202551824        3.68316108405902     
   3.48948359277688        2.07927040102152        3.58534393328232     
   1.38100856466235        1.46105621114834        2.04855163263447     
   1.98149494499093        7.59600227569857        4.40434074015230     
   7.43815625991816        1.36225836457643        4.05427437553816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.279408485701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.516460537616316       0.884216980787733      -0.676133544525308     
   1.30190222566588       0.861381116826987       0.584742044403115     
  0.369433731929424       -1.26152116836261       0.154998601664226     
  1.560082227204557E-002  0.226288628992534       0.905240376365464     
 -0.233035653867183      -0.177497556119086       0.352621487916087     
 -7.428200304172894E-002 -0.424631405930493      -6.439565332360381E-002
 -0.132812002124512      -0.282787056148247      -0.366308387254452     
 -6.046731310505420E-002   1.02137306596852       0.933046640986968     
 -0.679141299378845      -0.303478323140497      -0.694660432754866     
 -0.318438512409111      -0.129674178388933      -0.329843147847486     
 -5.861171658302868E-002  0.489379231519364       0.552698016930226     
   1.09532618184125       0.103630531426590       0.632542709843837     
  -1.61449455048273        2.11709394535864      -0.255931498996554     
 -6.162523573834861E-002  0.348908543895519       -1.47355437927866     
  0.459946008143416       -1.59620349283604      -0.971463200825647     
  0.154081488321558       -1.14423670089484      -0.967476701648928     
 -2.310767477499663E-003  0.168129506623750       2.516095044424773E-002
  0.142461774422799       0.350571853674048       0.145458524364363     
  0.640595790116211      -7.510339668447845E-002  0.636461814890207     
 -0.453229286525234      -0.102407322574175       0.622366199306794     
  0.328399039980166       7.766597363312994E-002 -0.302767740238426     
  0.506257495565653      -0.403230898305294       0.202579006164164     
   1.50648504884414       0.225914371854777       3.732297664781770E-002
 -0.396862140115566       -1.19605481433426      -0.334878352331964     
  0.434522791824815       9.373783478386775E-002 -0.168804279455895     
  0.228069577814423       6.094238373780449E-002  0.506938103165387     
  5.903865902751281E-002   1.03379152878025      -0.177526911748014     
  -1.57948522847751       6.098838918704863E-002 -0.253189700765047     
 -0.368565974919474      -0.774684729056209      -0.502403166032959     
  0.363453860479175       -1.07343449172346       0.159582136271365     
 -0.971027622361123       0.234235561875619       0.584946348086143     
 -0.290603520049094       0.257210162082465       -1.01252211288544     
 -0.777044941291600      -0.188684664806014       3.592166798652399E-003
  0.947850659798203      -0.481044210737425       0.319352942494895     
  0.650106511667890       0.486338846113234       -1.25687325019293     
 -0.141298836904113       2.009056593538822E-002  0.758808964161707     
  0.454203387892576       2.717783987366053E-003  0.796887780629967     
 -0.321707685181568      -0.109618707982234       0.135169946785980     
 -0.179396885811780      -2.020938198585916E-002 -0.209939164521695     
 -0.444277968671421       0.653810582492431       0.921046115068826     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.83127714459346       -3.81464272362112        6.48139548697396     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5915030590320       -11.3424444412921        17.0477395866234     
**************************************************
     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
--------------------------------------------------
  4.052578422265334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86059258175746      -0.155542526660060      -1.272229144725263E-002
  4.957628924883310E-002   7.89633164892605       4.472759000941679E-002
 -4.005887175356302E-002 -4.363101083697988E-002   7.71051171658241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.03631113116363        3.47796259734235        6.10661264188783     
   6.97174461568592        3.16110919536025        6.09608556960130     
   3.02287344436951        7.39743906183569        6.11646378065169     
   2.63944461771567        3.83148588178205        2.21231990527136     
   7.07725681551490        7.26944796341324        6.06003073347175     
   6.53221640530298        3.81406322326515        2.23677651810294     
   2.70974795884270      -4.745880678772384E-002   2.08997692369959     
   6.78960907497563        7.54237050422428        2.19652971090349     
   4.82027476369263        5.62537665513601       0.210273152565353     
  0.844631779489618        5.65698214111947       0.221564868827691     
   4.87774220160258        1.64150054426667       0.274537069381705     
  0.974092110048707        1.65384121861595       0.209763893697567     
   4.79778112997610        5.57301316495240        4.21411503069725     
  0.914298997878582        5.57264313350439        4.10346737591940     
   4.90545256102359        1.60135296924955        4.18060677281753     
  0.887333822411339        1.62016210358387        4.11672106545247     
   5.02893486711177        5.80177985262728        6.08608252359757     
   5.21122088001848        3.53901413397772        7.63618086841449     
   2.89941175633696        5.47506675076098       5.465261080555102E-002
  0.589143675155408        5.38215147389339        5.99944734485221     
  0.659790926498162        3.79089326023469       0.503843894009491     
   6.81547006220941        5.66736463611079       0.760129893605233     
   4.54324545918183        1.35758125377318        6.09886013715677     
   4.71650007583455        7.67250482000986       0.528424148774193     
   2.86653823827323        1.92471224073903       0.531132142650753     
   1.18401823580852        1.80551230173360        6.07401032839292     
   1.07726974514272        7.53843654313243        7.66243594462582     
   6.82849687764013        1.27106823334408        7.63114675931812     
   4.55365813825266        5.34890293624169        2.19162573490855     
   4.99623107789461        3.61232808053453        4.64112813244175     
   2.85873320007930        5.33814666802467        4.42300010807423     
   1.19429448411680        5.94159008218702        2.15270161627730     
  0.631867310073099        3.71318959429671        3.82463914705220     
   6.80244814065844        5.72222570162175        3.90317518055728     
   5.40552115587487        1.77093424088872        2.29565820881211     
   4.53567188849730        7.46752016970807        4.02393219933707     
   2.79083847606949        1.89788497964455        3.83045960590293     
  0.711419334280878        1.37156074963568        2.09202010069288     
   1.28719671485759        7.58669464149511        4.26592914765635     
   6.83716307563254        1.30227155285906        4.52188354040461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.199960587124     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.068449183662123E-002  0.251672435728374      -0.377274855246919     
  0.127027275454538        1.30041881938474      -0.153592068996453     
 -0.111748589065665       0.143353560065335       -1.08093869365109     
 -0.402849446170687       0.235809399630104       0.161176989940718     
  -1.12005660707958       0.366280368224177      -0.638465504906682     
   1.09165914210396      -0.188984999933026       7.667487337211434E-002
  0.382263363848265       -1.02743937892625        1.06400353914027     
 -0.247472118916101       0.314198564329252       0.380619599790638     
   1.06094012774863      -0.301865744505697        1.72457541779296     
   1.18922249308051      -0.109039943008549       0.971232114362937     
  0.882898157569635       0.135309891365721       0.239511153493354     
 -0.995314626371735       0.662740474428743       0.508459494601118     
  0.114190835044131      -0.398472709984482      -0.770052676690136     
 -0.120228594349545        1.24553039156193       5.986507676250969E-002
 -0.774578987180788      -0.414444025858991       0.180374191232750     
  0.787886604909128       0.520972080373478      -0.440748417052456     
  0.345551420109455       0.902481382820043       0.281102556105172     
  -1.26464644310813       0.180754143003196        1.10785407926791     
 -0.281814355962309      -0.552931021137267      -0.764010202722945     
 -0.100806875476928      -2.193458853108459E-002  0.522766664267580     
  0.223071246051213       -1.41846934873165       0.356100881949923     
 -0.372567900323384       0.841431529479441       -1.51855632973733     
 -0.385908966670504       0.347995182522783      -0.468869780668649     
 -0.371844773720023       -1.28747550514581       0.225137063088724     
  0.534227224815183       0.212794370401025       0.195237380275493     
  0.209088750047292       0.412105457237632       -1.00780734199561     
  0.192838545219263       4.880217348552297E-002 -3.523260549042379E-002
  0.167433457424954      -0.247920469227246       0.170635405522099     
 -3.755111551869146E-002 -0.528795533031913       0.151664170129330     
  0.308857721096931      -0.784345448349048      -0.961669867292073     
 -1.218785472001373E-002 -0.634896950123471       0.114430685222275     
  0.195873027112019      -0.320629498739527       0.395514245644608     
 -1.017708535099287E-002  -1.32023052051831       2.860126740490627E-002
 -0.263084042411925       0.577848345018723      -0.251846713063491     
  -1.04116733499309      -6.088958228976531E-002 -0.747252692218829     
  0.214476592965912        1.19927779983796      -0.568329830493950     
   1.27194005415717       0.289924181702099      -0.269779516302054     
 -0.131589858814628      -3.911579807877653E-002  0.928866622912035     
 -0.757320303140738      -5.568634657377281E-002  0.592860769217652     
 -0.582314844792308      -0.482333509277749      -0.401141256518127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2664052246807       -23.4369056907391        6.96706833183778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.92260818750980       -8.10590631599262        7.55243076479228     
**************************************************
     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
--------------------------------------------------
  4.052578422265334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72140231471148      -0.198474641847004       2.586668868832728E-002
  4.942058942066497E-002   7.88833357360311       6.512639146214858E-002
 -4.032960590774691E-002 -4.392588696051225E-002   7.76262249197069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.78960877768502        3.52690652053089        6.17468855209113     
   6.64758732664043        3.53175530253133        6.10446014139687     
   2.81303003484604        7.39739801992185        6.25579528659958     
   2.57947485950907        3.60222804092492        2.22448046235594     
   6.60167241914196        7.44244054665603        6.16732516923602     
   6.50257963586214        3.62107222236640        2.26609905045931     
   2.46208036994821        7.52016660380840        2.32314093703938     
   6.34241916790374        7.58626575029299        2.25620908347354     
   4.63605925820406        5.60625224742745       0.411767192990976     
  0.787835821643781        5.65582929071861       0.215745416865347     
   4.55312064855627        1.61320717253837       0.339591782997574     
  0.765642970916299        1.72439588438923       0.328957331104965     
   4.56614114878500        5.59017235843549        4.25051404727952     
  0.691135679317142        5.57922242304467        4.15931783937395     
   4.69006568606504        1.53726279213868        4.15185589169545     
  0.794026549471995        1.74314756267920        4.17786264916016     
   4.94579580964800        5.85864559888423        6.25645231184363     
   4.87119407815654        3.62619334233873       0.118683081007693     
   2.76669262845831        5.35547891866595       0.227312774673397     
  0.384268743222347        5.67318144432031        6.07771286932388     
  0.568720474980717        3.77992292077291       0.434578921336956     
   6.56578202702816        5.82360628947448       0.718931482882165     
   4.38056632504552        1.26873692206907        6.17745972035024     
   4.34225645113582        7.53665121170788       0.838661162426365     
   2.65198878392218        1.85360237320334       0.549529004779409     
  0.937676633538984        2.07944448633037        6.00407275992797     
   1.09549184845478        7.63008738876260       0.163930318971621     
   6.44632480850762        1.28474711381364        7.76421778459618     
   4.38554050395074        5.31949596326476        2.26786724301832     
   4.66768763799441        3.65256998479794        4.56397296822536     
   2.64972717132671        5.29673395957177        4.60140325907497     
   1.28025310202414        5.62261890091639        2.20458346845322     
  0.565120071975108        3.60817382992718        3.82584524719480     
   6.55535672551087        5.76494588060269        3.91802672765839     
   4.97376670355046        1.86813604040329        2.34184274790684     
   4.44818352220679        7.53027299433592        3.97652997085755     
   2.70769840628128        1.88899920841192        3.85846700787351     
  0.487885164936117        1.48250894562175        2.17958893413030     
   1.03857499075050        7.63174410873073        4.48435009396722     
   6.59460744027130        1.16061114830792        4.37528133606525     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.079821949141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.654384229700063      -0.129668253409576      -4.174474439931492E-002
 -0.732406980362752      -0.584404851581103       0.608720886251954     
 -0.422051565721351      -4.994926073850438E-002 -0.659753354733920     
  0.655741637086953       0.807645343023119       0.334014838141222     
  0.717868825228955       0.193453399604230      -0.235391138799061     
 -0.238387061595418       0.833063394955116      -0.551080916611664     
  0.789556437403109        1.01719947928308       0.389532119523472     
  0.446324777065300       0.119529417718821       0.634976049054096     
  0.424165462208330      -0.348536872425041       9.082571970750086E-003
  0.442252134861609        1.00439749587262        1.55398197650811     
   1.09125426120262       7.277364343245153E-002  0.193960138774903     
 -0.618352088069983       0.385452977737566       -1.33567953487233     
  0.335607946668784      -0.659883517523089      -0.331884430060536     
   1.16509897025966        1.08217342113234       0.236814496999495     
  -1.23469499533845       0.835246285284394        1.46117298294309     
 -0.155568496037237       -1.69398138546938       -1.20465269009782     
 -0.769356637332090      -0.115191420876971      -0.674253481251064     
  8.389409885259205E-002 -0.379200026209667      -0.295407018471443     
 -0.927536286126553      -0.210690106234416       -1.83657100497700     
 -9.929915269673044E-003  -1.21551695057712       0.287907084019920     
 -0.602271019718355       -1.37824789728399       0.116957073753589     
  0.574126387661406      -0.555747046545811      -0.515674155525241     
 -0.526134475380647       0.141856558094261      -0.452329085786919     
  0.263833157322436       0.363328690013627       -1.26061245064826     
  3.476787172753674E-002  7.803890911437299E-002 -0.255906182063475     
 -0.191282735844992      -0.142602482079654        1.65005690681945     
 -0.180457104898622      -0.163549232505494      -0.268994625825640     
  0.711002527418145       0.375211602619226       0.579357148232781     
 -7.651945981834227E-002 -0.598429523961422        1.40416899919577     
   1.34662691575958      -0.678526112563855       3.130074744115467E-002
 -0.207475775598931       0.696037466675656      -0.198393127662130     
  -1.72565012212740       0.152020788452107       0.813054798479170     
 -0.540897953864281       0.997084989254230       0.567735191780845     
 -0.179786972992559      -0.732542208975209      -3.167674104784660E-002
 -0.132237474059164       0.215762134658187       -1.48080208116377     
 -0.339545346968280      -0.399810961490140      -0.109407172725381     
  0.521976655530351      -0.220256055758454       0.520304649173816     
  0.117460721119314      -4.489379084545247E-002  0.433311763474677     
  0.296176576330707      -0.172982318833766      -0.346737252208930     
 -0.872062908458574        1.11679776153196       0.274144923726457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.52492605667279        2.28609578061798        23.8021666523282     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   28.0742295299349       -5.10738473270390        2.90206810718615     
**************************************************
     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
--------------------------------------------------
  4.052578422265334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73807282079171       5.646298797144584E-002  0.158972964270559     
  5.002009981573000E-002   7.89736328611944      -4.002661778145594E-002
 -4.001420731441040E-002 -4.358236356965742E-002   7.70191472750022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.36907428999198        3.82233692004492        6.19086987033245     
   6.15079132703564        3.48228434218974        6.37917603574891     
   2.38804621259923        7.62940862536735        6.11392153817104     
   2.20670628010857        3.53149767608468        2.27965542010782     
   6.44699170842018        7.51777734760317        6.31540903417106     
   6.17278420905310        3.64966705834733        2.47656521229863     
   2.33295816978266        7.60881664391923        2.26130176776889     
   6.15984901770694        7.56300520641998        2.38517817305365     
   4.39970669108923        5.59635166499030       0.533655324100739     
  0.467077777700875        5.48134179920418       0.411882547689754     
   4.20066632326036        1.61138086988998       0.477066306613055     
  0.364023740045746        1.61669872197181       0.360322851460839     
   4.24159188668570        5.61373036420007        4.24705503200261     
  0.353674429819372        5.51703618324869        4.13652559455143     
   4.14962595161682        1.67990428433762        4.32494361120814     
  0.381558865320073        1.52225074395519        4.21945472855197     
   4.43343134731296        5.80201468961003        6.20750528020528     
   4.50619204787552        3.46252384818481       0.450770250451541     
   2.38690441039317        5.63411259042143       0.116396350912459     
  0.180957066151995        5.14891223037690        6.17430480256806     
  0.407943365877813        3.51445567263226       0.721334196471813     
   6.26023310733015        5.46540027705595       0.790919193059939     
   3.89926377611376        1.54312702567682        6.15200452974415     
   4.19829040845961        7.45722665356973       0.740884164685867     
   2.24038991705072        1.54453784384477       0.516441497440503     
  0.620496233343699        1.76536402666019        6.17559776162378     
  0.360878703327833        7.51899606575677       2.443120367969393E-003
   6.09789157357256        1.44752227777927        7.80692979102288     
   4.04627691743426        5.22224244116691        2.41106765971962     
   4.37306347432737        3.65733961722931        4.67524276275723     
   2.36054811263423        5.57387534159853        4.54912542234040     
  0.656892499134057        5.65708095715983        2.31955193304108     
  0.278323817651410        3.57332489120195        4.01545851285201     
   6.16279011126065        5.67263833018552        3.99948602927386     
   4.40377459673055        1.86813149011812        2.38453317748621     
   4.15807132627521        7.60268503818306        3.91153211096178     
   2.25866835569650        1.83067323333899        3.97982753421233     
  1.998697291089727E-002   1.25033991976922        2.21691853071470     
  0.555768131377820        7.45810550390344        4.38531266466836     
   6.14646284365794        1.41426818380536        4.55378737205516     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.117541058673     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.574669906462731E-002 -0.827103953183498      -0.513756375512015     
  8.862843718882474E-002  9.626722525141103E-002 -0.795069515307354     
  0.389065605652920      -0.643511974272271       0.280066605652736     
   1.03261719815857       0.285369451770580       0.621432208004958     
  -1.58857614028234      -0.656623320765412       -1.55335236164737     
 -0.665471944795892      -0.330933876427809       0.395204988083641     
 -0.157068245311038      -0.590917080439260       0.544381725704180     
 -0.430039699484623       0.124396862432869       0.654319091132032     
  -1.87973278003118      -0.662772062256719       -1.01346005077453     
 -0.573723981984020       0.570034375166443      -0.493395390784449     
  0.509876563334425      -0.606561175943700      -0.741401112254021     
 -0.315834854760188      -0.816504793162924      -0.338213312478824     
  0.557668472912007      -0.271347287294295        1.06341009760732     
  0.774545030892212      -0.312630062479536        1.69061278755562     
   1.26597304047485      -0.123737768399078      -0.805776040637711     
  -1.11972748327193       0.783997815173241       0.232152886013959     
  0.664804406957131       0.379841454734206       0.526619223097946     
 -0.818667742251549        1.88772596811343       -1.14987882930699     
 -0.157286396221743      -0.438349698719414       0.418861949156836     
 -0.301557304833408       0.435255068850609      -6.366725887212889E-002
 -0.148894831008391       0.274805381648757      -5.994488464940693E-002
  0.481091189713000       0.638154235073483       9.429695702452687E-002
 -0.102370995119021      -0.424654746610242        1.48588684038512     
  0.519694602434882        1.03962719186902      -0.254058634395688     
  0.712507605192127       0.176700290098929        1.31161670366894     
 -0.172170929110768       0.306743941123502       -1.12235832366726     
  0.893221567079432      -0.510371881687426       0.739850009547433     
  0.315029093245334       0.494838065307298       0.750122574610211     
 -0.335131048678413      -3.760087420947870E-002 -0.659328118661561     
  0.126208704846251      -0.449421680093420      -0.213171367760451     
 -0.776419280579106      -0.405493957058455      -0.339382984081146     
  0.579720747838839       0.684321165248534       -1.18014383551543     
 -0.132192851664701      -0.517287621659950      -0.347248276636069     
  0.286411081940726       0.313476238701801       1.018978665742075E-002
  0.290091421526164      -0.380531187480521       0.104182288258424     
 -0.639843030572640      -0.108446097969792      -0.154964696287967     
 -1.821602482238484E-002 -0.540440213858621      -0.314117692763604     
  0.701313532880521       0.415275835206031       0.834813399037559     
 -7.125437636626120E-002  0.456813988150166       0.151105436127645     
  0.159553549221720       0.297910447080579       0.212965495836692     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6026494964628       -11.3931415483891        26.2317118828618     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.18604329464098       1.507677949300106E-003  -6.30038291494198     
**************************************************
     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
--------------------------------------------------
  4.091269974391619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77919590973009      -2.079568812597758E-002  1.667957007387272E-002
  4.962206180684206E-002   7.85333032783829      -1.671216429509006E-002
 -4.023992891381149E-002 -4.382821326830841E-002   7.74536150871624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.21822773483076        3.45752123295385        6.11346081777318     
   6.23112020940131        3.48612970514665        6.29304591531805     
   2.40350862030939        7.47019953296747        6.21842136394885     
   2.26400256872284        3.45404112805130        2.30477313149772     
   6.12298259855792        7.46648825052328        6.17491401616855     
   6.09347358831508        3.65676978277132        2.41063125888660     
   2.38694044894905        7.46741871433423        2.48698745285101     
   6.29561663355517        7.39181600815835        2.37490831994137     
   4.21214703941691        5.60638416969124       0.353864025044033     
  0.292493698072445        5.64990712812405       0.434370191649684     
   4.32051767117585        1.66835262752142       0.453747078609454     
  0.417592314562127        1.74856746737273       0.379547412855665     
   4.29050543682895        5.50550870160352        4.22675431372712     
  0.353917615616700        5.61813205765567        4.28741498516514     
   4.29823743875226        1.56918126826511        4.42140823418236     
  0.392005144199389        1.68313309544050        4.31908801690765     
   4.44742707546519        5.78841564479340        6.12322198079815     
   4.23568074926083        3.70694806383703       0.227324105250610     
   2.26672356081498        5.73018105193117       0.153643887350126     
  0.104264697912222        5.37251025491391        6.16363243731565     
  0.363500822962940        3.64017645960893       0.865998089642303     
   6.19951227655062        5.48681599252447       0.742033923139973     
   4.14286325085666        1.15097365035931        6.29422363364465     
   4.31754929521460        7.58530913787687       0.849810864300263     
   2.31125741266104        1.51570663978108       0.519291811079086     
  0.649457711843817        1.89000172300891        6.25539221396671     
  0.159811513987199        7.67839870590599       9.988960896172832E-003
   6.29169058168992        1.84152608066109       0.257106442470511     
   4.01579430918238        5.20820668187123        2.35505895269990     
   4.37818045424582        3.53323469510168        4.42865710772998     
   2.32451759641730        5.67436201811554        4.41812164387341     
  0.593712084863336        5.87941722277256        2.28485416933246     
  0.306620692399236        3.59187808861450        3.96752875484524     
   6.26983503859362        5.60150225333335        4.00901130578000     
   4.45140805563830        1.82327179948009        2.42482740582429     
   4.29090189557595        7.50655493413576        3.90734899670331     
   2.32605313971548        1.78552209489911        4.08872868298165     
  0.189657740846410        1.18998371524875        2.33782977472028     
  0.526420783993505        7.54514352205424        4.59688220832783     
   6.19167814397635        1.42114396987507        4.60402454848126     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.192981149907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.19568930726049        1.70243787929721       0.216813471417849     
 -0.454172650682233       0.557357765595942      -0.236604444428984     
  -1.31753609005112      -0.572764598040480       0.485588387585772     
  0.492130653320988       0.484577561332886       5.459020466793105E-002
   1.24555408159003       1.257382186830966E-002  0.272873388772744     
 -6.521517314319343E-002 -0.693795686058309      -0.412893392230060     
  3.169592123261693E-002  0.412543666490206      -0.926116289679831     
 -0.361061244929775        1.30162163352245      -0.385286750210710     
  0.120443310109726       3.289135243043437E-002   1.16029145284365     
   1.35556891365351       7.583249736162945E-002 -0.799148833999212     
 -0.145151230269592      -0.556898788752672        1.03696715108030     
 -0.807173861276262       -1.69949679810419        1.41990488266311     
 -0.471187089066673       0.485227514879377      -8.240829086843553E-002
   1.07417503413855      -0.496881596057785      -0.494836554261228     
 -0.261361098844435       0.206739865907333       -2.45385636799800     
 -0.929150985101680       -1.61740413570319      -0.922207203641916     
  5.080383538340162E-002  8.440295693644263E-002  0.758772461024908     
 -0.234906979090499       -1.11584557482751      -0.979393850654200     
  0.444713597570413      -0.125946682326150      -0.428298645751535     
 -0.345036908170758       -1.13308089580776        1.02551952440551     
  0.480659958535395       0.137205856410205      -0.785921589195195     
 -0.662877083549037       0.229297028933569      -0.416825941948340     
 -0.383492627078687       0.894637791055345       2.810495060361727E-002
  0.321387229721501      -0.982734575319556      -0.933991388739884     
  0.629716610071163       0.536757769909348       0.287262905144595     
 -0.347903447377934       0.758099281681792       -1.00500835157977     
  0.412608498272369      -0.974905763132519       0.215755204213222     
  -1.47035815052625       0.348565541005247      -0.387573467158237     
 -7.181777492142764E-002  5.750593797572769E-002 -0.254090945939364     
  3.549215339002255E-002  5.529898899381869E-002   1.42304629693284     
  5.649620899106420E-002 -0.742792214621493       0.325134157687382     
 -6.982886716419121E-002  1.522698019704351E-002  0.766906398314633     
  9.044495775160986E-002  0.239551727748514       0.419967203387271     
  -1.05714878850975       4.096139566286900E-002  0.344592293064540     
  5.284204976265531E-002  0.679017600903705      -0.399353688647492     
 -4.045364825045177E-002 -0.424976656048732       0.931172531610583     
  0.270646128377020      -0.226166438898927       0.623643131956524     
  0.501747761618501       0.882835217975738       0.588884815322513     
 -0.169100977858343       0.460372564270990      -0.229410009614379     
  0.801889400138743       0.668767382397032       0.144376948851266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.97538507737776       -19.8432430522888        3.10622427569094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.89752932674150       -1.98212682712248        5.74505034553493     
**************************************************
     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
--------------------------------------------------
  4.091269974391619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85176442951978      -1.359381214269692E-003  2.138540589186367E-002
  4.863476306297979E-002   7.77113318077886       7.415230137573653E-002
 -4.078165344873758E-002 -4.441824459026302E-002   7.84963237784150     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.36894978015076        3.35562191094670        6.30542152367013     
   6.18960510801255        3.55107379932549        6.44387270751406     
   2.20247254139809        7.27952777482063        6.56829001945273     
   2.29664596568594        3.57947023419844        2.49379726415542     
   6.14728635375292        7.54280747276493        6.37001150485857     
   6.35788107738199        3.67139055469110        2.42641091662824     
   2.40394338802236        7.46929630321170        2.53946003076476     
   6.35506716512614        7.49414300100893        2.36593901502166     
   4.36083470925556        5.50991556865111       0.532772561504752     
  0.444322314836687        5.48518433085871       0.542310626920117     
   4.14328635866594        1.68195598295087       0.457523650014678     
  0.311919094333090        1.58275008092737       0.538409372047330     
   4.31342383984875        5.49185491471975        4.58627624826064     
  0.409008302019055        5.39728904445476        4.48911581155356     
   4.25954255034332        1.65772150851034        4.34618800853913     
  0.313373614152049        1.56729053767980        4.49525230315632     
   4.43738948043931        5.90671088605766        6.42760521819501     
   4.01524947174974        3.69515874036268       7.673553603198112E-002
   2.44072072593940        5.73300305100314       0.502180232154236     
  0.386140739114520        4.97574480177812        6.37546971258016     
  0.483636237357520        3.51959507551038       0.772315954524643     
   6.27515927585152        5.31565632602533       0.719952749650030     
   4.09646403931616        1.11412287045405        6.36888004431945     
   4.48430649459064        7.51529492734334       0.875310706078432     
   2.23736953720256        1.38526731229213       0.817301458515031     
  0.143630558775522        1.74922389528815        6.43726956791292     
  0.332968140746449        7.36441226398599       0.287217167374542     
   6.10791647880812        1.68851839658045       0.686390732172761     
   4.15421398241488        5.18076193654512        2.57766197470268     
   4.13178536923918        3.56077187248981        4.70690664650747     
   2.39810690843742        5.38085153099578        4.80588403412754     
  0.616579055169255        5.86474898812477        2.49025967590377     
  0.411195308632752        3.50453127897751        3.96977011573725     
   6.32113777074215        5.48140314886094        4.20805158750874     
   4.23115570473376        2.20045899204686        2.31464627037559     
   4.39373379250032        7.47388903548469        4.07311172384700     
   2.25738680354577        1.44431822771090        4.25648918333152     
  0.167416041375883        1.20325095207291        2.53573807836458     
  0.304382332677352        7.42212072413607        5.01893860237420     
   6.18144559977747        1.67659353816916        4.42035102369942     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.718235383007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.47797863096637       0.542143793031555       3.330627479553926E-002
  0.522161904382220       0.125714513994839      -6.072230190832837E-002
  0.403618793985523      -0.128763393390543      -0.530353574495470     
  0.928225184904069       0.173504530023826      -0.181779157249175     
  0.346877710526985       0.167893942379999       0.127433479550722     
 -0.952409708452324      -0.819856166860515       0.830108852319845     
  0.523724669258576      -0.518976393909439       0.186248483261853     
 -0.702959129794244      -0.707192294132022       0.970940272139269     
 -0.646939254052597       0.899389781605165       0.804799150971353     
  9.287095478157913E-002 -0.297987786575030      -0.149734424000248     
  0.712692021737783      -0.507640944724519        1.09764385695607     
 -0.328353145271523      -0.314505048628760       0.720492434462814     
  0.138198570685069       0.311950771734822       -2.25381211027761     
 -0.150522786077149       0.946630211310248      -0.343243324802099     
 -0.105029045519917       -1.16584094128433      -0.389538271126536     
 -0.255733389084833      -0.510988468568151       -1.28106289506257     
  0.500445641280179      -0.424704693291287       0.235972967780315     
  0.864957089409125       -1.16224604880612      -0.388552840342513     
 -0.824382780426396      -0.105815391472408      -0.256697620951837     
 -0.867560382561779      -0.195781416322758       0.863138518458969     
 -2.953305669646638E-003  9.742663415905102E-002  0.331797842550638     
  0.433969243425755       0.148211654273732      -0.462618331226429     
 -0.111324394155449        1.32294524711388      -8.720516933724047E-002
 -0.369195994529272      -0.644862430036906      -9.937474305602251E-002
  5.947078518102458E-002  0.450231420193284       -1.50296191860993     
  0.441078307338313       0.932997312701906       0.201771719009426     
 -0.855097480072779       0.776576531732151      -0.402114065624750     
   1.10292157329661       0.803264741999549       -1.36615635552864     
  4.859660562648200E-003  0.105534583797909      -0.459068638408948     
  0.673526491854106      -0.743077953248360       0.914029170307380     
 -0.948579425500216       0.658759994718487      -0.484927860648146     
 -0.297190296611096      -0.659648717548573       0.192839924036007     
 -4.791800560430905E-003  0.104768391889188       0.702074651023281     
 -3.281280217068577E-003 -0.411930685477246       0.900204396406244     
  0.147069932021578      -0.324685843293870        1.09983430710693     
  3.763130497564678E-002  0.130041346887862       0.152015148836756     
  0.202349889237847       0.799644052303535       0.725634694746927     
  0.544714198534917       0.416910269169463      -0.537663341960046     
  0.191656860562252      -0.598321695361976      -0.412273317122337     
  2.663727137281219E-002  0.325084373960849       0.558165047777661     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.0242430965666       -18.6269431324249       -19.4446137447997     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.418235301777112       -9.14790969569995      -0.522396608729096     
**************************************************
     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
--------------------------------------------------
  4.091269974391619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86448103329554      -3.294506995325602E-002  2.306665573517949E-002
  4.832036642693732E-002   7.71771988832901       6.978880597628143E-002
 -4.078588895160557E-002 -4.442285778238498E-002   7.85044762532675     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.36946759402587        3.33600331330272        6.34469326643769     
   6.17751664346155        3.54501739775716        6.43350957332079     
   2.15234322375349        7.20414185999165        6.58023996221172     
   2.32060682267370        3.61611885725627        2.51427834643965     
   6.19912337189282        7.52318932201047        6.39853979505355     
   6.43026607125981        3.58436795772090        2.45401696277196     
   2.43080437474122        7.42673656892828        2.50992746058501     
   6.31481207123647        7.42487013348202        2.34720284005598     
   4.26287738566097        5.51331835613465       0.628127955836995     
  0.434480560588870        5.27533930470990       0.548081621060904     
   4.22197052689851        1.64776150771813       0.464778579680267     
  0.387830804823266        1.55867199528234       0.517139796846968     
   4.32700183111457        5.49326666351799        4.52182552901871     
  0.361975554660509        5.40429855763805        4.49535810187568     
   4.18405282602515        1.52210744222410        4.39010272545277     
  0.264568410680715        1.60033581561721        4.47557321517291     
   4.51655342307642        5.73127807299102        6.51021828184600     
   4.18243201244409        3.42239546269305        7.83951104939196     
   2.30054564741417        5.49091896752983       0.552873427653995     
  0.267757711076270        4.81974432852067        6.51200876524422     
  0.549082525666467        3.42895806264075       0.931049033154135     
   6.34043451976168        5.26950748269821       0.485993884454003     
   4.12358898492030        1.24344369202381        6.41065552742408     
   4.36551736905976        7.34567924352917        1.07542720443200     
   2.27707909939844        1.28780116363437       0.450611213939953     
  0.378724814253877        1.94566013051164        6.46138095682281     
  0.203905554900966        7.32384893735394       0.122762549670489     
   6.28225700995580        1.83333008784144       0.475764158811768     
   4.24712973375611        5.11688120846556        2.54204751382571     
   4.17720870680265        3.47971405410811        4.85495160092374     
   2.27630855368729        5.49964707444291        4.73479041125907     
  0.578458570928996        5.62673501384010        2.56620770284573     
  0.361284267083340        3.45706361231404        3.98229490884137     
   6.27495880562829        5.19401496441480        4.60809944903568     
   4.10603736089911        2.02673907908904        2.42384232440272     
   4.46217208645725        7.35151505177454        4.04766419960337     
   2.26920615521971        1.53726524172686        4.41854184533966     
  0.277647808908131        1.17517768904897        2.47483199343679     
  0.263083686512093        7.35642329848171        4.98627599384451     
   6.15099436353883        1.79245698174207        4.58500230102345     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.942981184518     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.797837011631461       0.385077655577522       9.899274513082033E-002
 -0.281447397580851      -0.275727183772428      -5.210141626308921E-002
  0.242603076151515       0.353952662141381      -0.731102435560727     
  0.510444614553469      -0.346937756381552       0.537860753477230     
 -2.845880522448986E-002 -0.564204600541527       0.208331487685793     
  -1.07061001597726      -0.364755314516282       0.224115676210515     
 -0.544545742682890      -3.267943564533093E-002  0.533253019634011     
  0.654926205359487      -0.369958434896339       0.392716452841553     
   1.18249030810559       -1.52967589352580       -1.47215949731176     
  -1.56903821090637        1.73038637661212      -0.444885211549096     
  0.648703208491811      -0.542020578042127       0.553628326938965     
 -0.590963398017976       0.165208625479973      -0.552858779440115     
  2.091975689773504E-002  -1.63634335165930       0.448161687390026     
 -0.337294312483180      -0.190323262670682       0.960788776245933     
  0.680850390423045        1.24259323097481       0.398783491224497     
  0.474299454503324      -0.451872528422863      -3.666802550179533E-002
 -0.937323833157428       0.790371608333480      -0.345506571779326     
 -0.592266246654415        1.18401392769804        1.26121365554116     
   1.12596735339599       0.194108662344519      -0.146689966925716     
   1.23065038113214        1.01829463929589      -0.655328300517055     
  0.108638665063858      -0.159843302477743       0.435625720250795     
 -0.684986632262633       0.154605470840892        1.76605111797232     
  5.036647037286866E-002 -0.890051974263487      -0.245641352434837     
  0.161221623594739       0.679189232480717      -0.863406651603521     
  0.275174744524565      -3.342722046932149E-002  0.576682084948457     
  3.824817635376317E-002 -0.428491243009497      -0.656709242272728     
  3.338927320782390E-002  0.103735904876011       0.692114119730643     
 -0.681551999154799      -0.740057415111212       0.603003723295907     
  9.569937733907030E-002 -0.206610166588825       0.302759697333663     
 -0.461296969334429       0.350644993540047      -0.626246480977543     
  0.605383847784980       0.101832420614973      -0.681167383425466     
 -0.650863094780550       0.871336076226046      -0.625975153892857     
  0.500199485209160       0.238730090500487       0.385248162337119     
  0.220136278488667       0.942154887602877       -1.30251078819316     
  0.554420955524106      -0.590894011440133      -0.120930661148628     
  1.524565626114572E-002  0.472784215399812       8.714157841837301E-002
 -0.278333720423053      -0.460711206500106      -9.553300579908619E-002
 -0.165095370756916      -0.213283026789599       0.219380976071708     
 -0.202518313062572      -8.048527621700850E-003 -0.356785842772980     
  0.440351754662558      -0.934993682192539      -0.664052898357446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1772883788136       -1.10747315798529       -11.5925940459153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.68873755426506       -5.70009147339887       0.331949370296444     
**************************************************
     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
--------------------------------------------------
  4.091269974391619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86284740387275      -4.664754280579796E-002  2.502867756435724E-002
  4.820983247671262E-002   7.68560299747503       5.194904011351415E-002
 -4.076714007292858E-002 -4.440243702431287E-002   7.84683885048130     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.35413553275852        3.35023156908322        6.36327430849875     
   6.15418310899854        3.54750540189532        6.40035999930498     
   2.12555614017173        7.17121312233568        6.53698082110291     
   2.33966676164669        3.63603391068072        2.52721762780734     
   6.21600424220322        7.50179307540439        6.39655816779469     
   6.43216226435999        3.51781244267923        2.47469599865284     
   2.42864112729327        7.40268843638521        2.49721356598490     
   6.29006021829092        7.37127076744187        2.34089921612789     
   4.26371313226448        5.41853286875715       0.608482852282505     
  0.349874130091423        5.22812680253401       0.510887899076113     
   4.29827447142249        1.58370919479178       0.519572602062926     
  0.389409426982840        1.54020544570943       0.476828590663871     
   4.31855372264069        5.41806324005771        4.44369348671091     
  0.313875167520655        5.40695847417911        4.55006166651289     
   4.16145809014655        1.52012849244054        4.44427971786617     
  0.246113971118722        1.57900366835812        4.42487941391830     
   4.33672082752540        5.82356736896874        6.49150498800578     
   4.21345624509032        3.44062936428863       0.148049354917225     
   2.40029520243754        5.38133900070792       0.569996636595863     
  0.411861671917689        4.93630349241095        6.45611508349380     
  0.618499080690308        3.43759503157433        1.10579610926594     
   6.28338163453567        5.25452417111362       0.687081216576087     
   4.13219138299108        1.21605126367489        6.39165738095704     
   4.36158286549274        7.41906907604355        1.02622776190527     
   2.31112566679760        1.34614028206894       0.214624817118413     
  0.482777472967810        1.99744048049144        6.38877640327375     
  5.057004731091731E-002   7.35451785035600       0.141316551549123     
   6.29824352890363        1.75816458921412       0.378194484812459     
   4.35133897207926        5.10473007271704        2.49946087966708     
   4.15425547442415        3.52331985844814        4.87988134230591     
   2.36451707348256        5.60616369345088        4.55848033862761     
  0.377423276972868        5.68162245634861        2.50592146184834     
  0.499757043274163        3.47148687853682        4.09160015739486     
   6.19572572356240        5.15929985574210        4.60280579299636     
   4.20846880939666        1.78381202711092        2.53919524610994     
   4.58129372375948        7.30983669379796        4.05315029992028     
   2.20734370997672        1.54404565594577        4.48037998465688     
  0.392654367440154        1.16480093187053        2.42609859021495     
  0.235755130171012        7.25233121791254        4.84940017056925     
   6.24309784625129        1.69159113791040        4.59478422189258     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.027762522201     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.363172667637010E-002  0.139990967492463       0.332411646361632     
 -0.317943738930564      -0.492100350761695       0.163363351455079     
  0.910557478053759       0.304708205702353      -0.795833162177020     
  0.959221324611646      -0.590532571562725       0.872392369252134     
  -1.09016951528798      -0.555753781725250      -0.473245192805431     
 -0.765105475967896       0.146844177394701       0.354695038148373     
 -0.176885849895531      -6.058305354849460E-002  0.770290447904424     
  0.653528285105630      -0.513093573608268       0.667740434204023     
   1.59781136917688       3.810312747918631E-003  -1.22130977683997     
  0.610102297775977        2.32682586954717       0.685577157892926     
 -0.354091724329864       9.268224960483501E-002 -0.558097508295304     
  0.140745723556792        1.09131397564840      -0.553192544310848     
 -0.284990384216999       0.389485903997529        1.02325587602568     
  0.551573968954430      -0.608633662790061       -1.03439121983471     
  0.999124424282435       0.206880132412258       0.351966086997106     
   1.77183708202504      -0.315693222443848       0.385957243756037     
 -8.777338179102732E-002 -0.180055929311940       0.177814979137224     
 -0.104497002391317       0.683027990518615       0.283995909044275     
  -1.44922872599475       0.702816484562164      -7.300561945896748E-002
 -0.532593904445049       0.355449639153768       0.290069028804579     
  -1.01369361006490      -0.806205527082045       -1.24691548350763     
 -0.235117292153093      -0.323083967210495      -0.121184659000424     
  0.440511604826581      -0.243266571234906      -0.244686122965433     
  5.893490335525393E-002  -1.16016255529671      -0.632967681806616     
 -0.194017540067938      -6.928058540353262E-002   1.72161743637227     
  -1.46972072103920      -0.715898655227666       0.271036683720424     
  0.934735169879547      -0.768366823562513       0.207945977236197     
 -0.356716801997230       3.852369438884173E-002  0.799947187103572     
 -0.255199726542069      -0.595260975185218       0.480059056543028     
 -0.101256580338278      -0.688940471588877      -0.730737657320077     
 -0.362600103169885      -6.348729753438125E-002 -0.816789604918951     
 -8.611015469812065E-002  0.166654005722770       1.080970443901259E-002
 -0.568453554535892       0.534963968030215      -0.203469829105785     
   1.32442371003017       0.159033848969148      -0.398395846722628     
  4.453159724660546E-002  0.856323214789560      -0.778423152777604     
 -0.576218741450905       0.206696005071619       0.314530111177657     
  0.684176635625530      -0.853983476743606      -0.406108208752962     
 -0.466184509230585      -0.129649902666052       0.270479598859108     
 -0.141910119682177        1.06041526729302       0.194474392234472     
 -0.686289064168244       0.272143737452697      -0.348707759029640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.63556214994594        10.0529202931695       -13.2562680607916     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.94812670313075       -4.62115246818375        4.10707321090590     
**************************************************
     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
--------------------------------------------------
  4.091269974391619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87212930187575      -6.872413691287070E-002  2.367879222870849E-002
  4.818502835736886E-002   7.66296384237254       2.908029271198162E-002
 -4.071935122327772E-002 -4.435038673618477E-002   7.83764047646280     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.34515672662021        3.37060854960080        6.38781714403885     
   6.13876989687598        3.54096734759736        6.36957128429692     
   2.12869119387059        7.15564849130386        6.46321545115595     
   2.37692184758757        3.64553887446105        2.55934605810166     
   6.21095345186018        7.46779590880571        6.36414503845542     
   6.42534748514854        3.45263143609129        2.50096651470873     
   2.42229621222038        7.38969506968835        2.49254506934881     
   6.29065387704176        7.30509696633577        2.34743843992578     
   4.33897347743606        5.31761666508149       0.505239065829688     
  0.287820029012795        5.32470983434769       0.515409391709002     
   4.34741991717248        1.51834303916601       0.542165438976831     
  0.395116580317783        1.56163743707302       0.427945938927321     
   4.31056431309171        5.37450734216117        4.42839557021606     
  0.302508820499899        5.38379814968713        4.53897986094541     
   4.20639017837976        1.55007819239127        4.51667648884666     
  0.322421456969090        1.54498849764124        4.38556461670810     
   4.14240023049953        5.90366868743063        6.48028886971484     
   4.18347705524773        3.49969737450919       0.362031629988209     
   2.30728341607036        5.44604181916662       0.574014092828509     
  0.507468490432094        5.11247930602288        6.41342931962406     
  0.525384344252210        3.37184235089374        1.01924013626103     
   6.22520825495319        5.16451499946061       0.808005216979463     
   4.23682215098684        1.14087726143425        6.33540162436794     
   4.39995088888808        7.29281827671040       0.847380537028599     
   2.34291765322601        1.41680056215633       0.299737350901316     
  0.300614499180047        1.91987363402357        6.31418087651080     
  6.933465325539510E-002   7.24371084873458       0.191681752777398     
   6.26017099193054        1.64228985949161       0.436581979134274     
   4.41378982605667        5.02348689947413        2.51671985215705     
   4.10276560896947        3.48918235649302        4.77816864116197     
   2.38926549553500        5.68818658444431        4.26345973669355     
  0.193369452510346        5.78033118293189        2.44604841040463     
  0.561146513743719        3.57141812837637        4.14725006719850     
   6.31333006726594        5.12518748873437        4.46109588752273     
   4.31670250089724        1.73753473076175        2.51531570930523     
   4.60856581916191        7.31647202586428        4.11169233390577     
   2.26195530116997        1.38014976943743        4.44239356034775     
  0.422498210931692        1.15289839745111        2.40324983851026     
  0.186130631269326        7.33790716458553        4.77413152981317     
   6.23375129775550        1.63215910236433        4.52726894970676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.051273488672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.935940206551683      -0.264858568505150       0.692851798007724     
  0.475872889453391      -0.764477609248621       7.724862411186648E-002
  0.662296433465129       0.385309404887480      -0.270637248652398     
  0.418336288780237      -0.458679948595547      -0.567038338881481     
 -0.414130021491643      -0.423908859186297      -0.404680230505439     
 -0.839932274077347      -4.227241951614686E-003  0.170108327545363     
 -6.323072365568501E-002 -0.135429775388986       0.112701258068991     
  0.293524914549887      -9.239981918515520E-002  0.854411355711833     
 -0.805368284872114        1.83245507596175        1.18386408728744     
  0.823371706360784       0.551379784470946        1.04427132906750     
  -1.03182158759593       0.322983043267951      -0.406826566244590     
 -0.379714299198999      -0.183290092445823       0.610504661824842     
  0.116692393571739        1.82014905646505       0.247930499485063     
  0.979792815424879        1.33162875330046       -1.71225761326686     
   1.00037361733602      -0.900525147519402       -1.93208725057861     
  0.297957407255207       0.207049132393290       0.293453868234602     
  0.897831410847834       -1.67500974686865      -0.956200403869090     
  9.715981587818535E-002  -1.29995660282641       -1.34853161854572     
 -0.185727880889758       0.126058334356466       9.132802715052957E-002
 -0.657616109839049      -0.857425708420984       0.248151827125737     
 -0.146312657450663        1.02832640553614      -0.609177291005794     
  0.642439704905937      -0.172354627019207       -1.76438105537357     
 -0.372805116151157       0.953778128135139        1.10729473841132     
  6.044953488114597E-002 -0.394447228706692       0.175732667342700     
 -0.218251236809032      -0.144326316593070       0.306584532375201     
  0.111261227313105       0.330858788763801       0.787384103195497     
  0.522441710524437       0.754999028356241      -0.422228825811372     
  0.349540605725590       0.491824338376266       0.101814412112812     
 -0.459915617727274      -8.930934593262069E-002  0.207321412369373     
 -0.218427701873614      -0.188012156027115       0.448601911940439     
 -0.470056158300280      -0.551773401069883       0.166310695578192     
  0.875647738394108      -0.750811966069371       0.414877508327014     
 -3.192350747612144E-003  -1.16926950000418      -0.308382074821937     
 -0.918460980147963      -0.410644145258008        1.04524227151411     
 -0.381581056452586       0.630457393129786      -0.311992927692547     
 -0.325365456117885      -0.761429470621012       0.140629186340764     
  0.299306432170013       0.108460864315747       0.206212302191795     
 -0.395347127602650       0.259625301501581       0.196331920753664     
  0.157946163482141      -0.469843115423481       0.164833708996627     
  0.138311979243987        1.03407703911698      -7.774235345344503E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.42690293789649        5.62797853912570       -11.3362546745574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.66285802835590       0.746150940706213        1.48031361194174     
**************************************************
     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
--------------------------------------------------
  4.102168804352214E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73289830280181      -0.208229908514447       9.457174251020148E-002
  5.034997024330380E-002   7.97608216641724      -7.726377112677353E-003
 -4.057783346565533E-002 -4.419624952397706E-002   7.81040120885314     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20302443967699        3.59666981058080        6.39639004490345     
   5.91681284782401        3.33315309977531        6.54282090938222     
   2.22390345802184        7.70782544938063        6.32249791229898     
   2.31969298230364        3.85300442084236        2.42776920620732     
   6.16240987509455        7.15013411139498        6.52281054673894     
   6.19724101653828        3.53644845058410        2.57693161024869     
   2.32100428217787        7.77484075352323        2.35375465864213     
   6.21689298175730        7.48485453434315        2.59313385390406     
   4.15861561105161        5.52473267550026       0.628030218393495     
  0.328778872847433        5.69538851215227       0.563206461212279     
   4.22092921156072        1.50267586099191       0.686659838723731     
  0.205349360910357        1.66642772998841       0.560104658548794     
   4.08128299585064        5.62948384345862        4.44114549541768     
  0.380395776629339        5.68233924134520        4.47625970575192     
   4.20136997140816        1.70619676372708        4.40651225954045     
  0.317452047945532        1.71342087226821        4.34036677443548     
   3.75262037290495        5.90710039447161        6.42189965930282     
   3.93898943724741        3.63583017533233       0.252302100239070     
   2.30659456402155        5.90615439428376       0.964657416729739     
  0.658149689498978        5.54122910329774        6.38563074882130     
  0.571030861038677        3.72356477899937       0.615543733165732     
   6.21253050015836        5.08873282303401       0.276412301836731     
   4.67899707453287        1.19365188298544        6.61047272278314     
   4.62395972595048        7.45785745469052       0.925335455123837     
   2.30724349057426        1.44117463445690       0.388400617003417     
   7.65271767387684        1.56640782501456        6.43834469274392     
  0.128873251204199        7.67357331092917       0.475133768955390     
   6.10357221458558        1.76477351479545       0.978486627770561     
   4.50743762001102        5.17910576188000        2.57270573111006     
   4.05634628270694        3.63103904511146        4.85108967995030     
   2.19816487047638        5.85958942403759        4.13644779758749     
  4.687562141078673E-002   5.70890598807823        2.42917699176676     
  0.438026814347725        3.58946902405136        4.22984776406241     
   6.00382472312540        5.34689625305426        4.93444179163333     
   3.85755675408726        2.15672837257896        2.51125761266976     
   4.28279342773819        7.64040230806793        4.16188383799770     
   2.35185106951662        1.56996837179087        4.76745207172163     
  0.665696743626181        1.52339382005681        2.49721693222113     
  0.296783070542751        7.60782486615446        4.46280854646333     
   6.07232112478185        1.81032691457302        4.24083797008510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.107626887657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.724125906016754      -3.020210041706413E-002 -6.586744952442676E-002
  0.754012935701831      -0.435233323866760      -0.840109012845231     
  0.251143809685570      -0.401702911545518      -0.186323065405604     
 -0.976637045596124      -0.452528421203951       9.548337343462887E-002
 -0.511320436053135       0.972325073786840      -0.115377022178456     
  0.192127652232697       0.448532189297249       0.405060620320713     
  0.109190820073342      -0.153986355895087        1.31355243419937     
  6.829532294224960E-002  5.329172606220001E-002  0.707541726812490     
   1.10997124858067       0.582196892533584      -0.855041846661856     
  0.700512889281586      -0.889590024469309      -0.752988724210667     
 -9.922934155632369E-002   1.31345097790217      -0.775120841690164     
   1.47425682406193       0.790135143491970      -0.502596400970257     
  0.863578297244817      -0.422496044337292        1.08951597191317     
  -1.16579298464054      -0.622572498773512      -0.639349467876426     
  3.080890949264228E-002  -1.00662072374427       0.740246539404589     
 -0.481557656511998      -0.107070340847748        1.63356181466039     
  0.431146922996025       5.980290387784714E-002  0.318313946244941     
 -0.138385214381189      -0.323220779486851       0.113494198234618     
 -0.181976900083814      -7.202259139059836E-002 -0.370212754253654     
 -0.118894169269287       0.409486120328915       0.316944926149200     
  0.241308141542291      -0.733373731785769       0.265153677314767     
  -1.17438993375227        1.16819398868315       0.334107052591496     
  -1.06205255508441      -0.182718125712790      -0.369741922973427     
 -0.507891120159164       6.354633731241530E-002  7.862542729561782E-002
 -0.344097169566888      -0.700547762628890      -0.735077074296594     
  0.781647197303858      -0.430850609964128       0.559115127877255     
 -0.117885709637290      -4.395499041332005E-002 -0.245210989129766     
  0.210565074835905      -9.564881526148693E-002  0.116190789506298     
 -0.497400964476859       0.576698191871732      -0.312043614891392     
 -0.488766759433750      -7.384718737166782E-004 -1.204872620467146E-002
   1.05105656373934      -0.458072521647435      -0.612666083565146     
 -0.495653642817255       0.351379282264475       0.978035378241957     
  0.457302018453433        1.17045726644724       0.122361716873567     
  0.811506736606795       0.483223858190522      -0.506614040486864     
  0.564661888990154       -1.16064548578027      -2.879243747055422E-002
  0.367811995523049       9.257604158284437E-002 -0.461547863152834     
  -1.02016486428837      -0.168367295843425       0.157824885351751     
 -0.423328016236604       0.101289574536516      -0.735883455906588     
 -0.350540540530586       0.920338080610962       0.518882303659807     
  0.411216772856792      -0.662411173634139      -0.739149430360848     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7133539442163       -33.1036772635267       -20.0908293519562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7863322926792        9.76579367380073       0.708000699735932     
**************************************************
     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
--------------------------------------------------
  4.102168804352214E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69658964607556      -0.184991553632815       0.113600956088411     
  5.040062996085013E-002   7.99994904407225       1.163214500998038E-002
 -4.055042721557387E-002 -4.416639939734817E-002   7.80512606746482     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.18444847515193        3.64895615828716        6.33177684834554     
   5.86768746622606        3.34354385194874        6.56792637979956     
   2.21203720309088        7.70485854603566        6.35983416623219     
   2.20980577628154        3.86824741857459        2.45270934236438     
   6.14206079375534        7.17743937575952        6.58730911764890     
   6.20919849113018        3.61787012797745        2.59705137476169     
   2.32518157887130        7.82521396785556        2.41609392084430     
   6.19500891653967        7.55226495802655        2.64312469573391     
   4.13423432085740        5.53487904554690       0.636656191803269     
  0.355526855878926        5.64067508908025       0.479065431536498     
   4.17764660929976        1.47988497746356       0.665221204267634     
  0.226632455086713        1.64964996817806       0.607794202768821     
   4.06634026760388        5.65070513144524        4.48339268929498     
  0.332102946779148        5.64911140702534        4.51110538922265     
   4.17847996103119        1.69078163254371        4.35211254587014     
  0.363296425615928        1.71982191752435        4.38680532124851     
   3.71312715775381        5.87779039732068        6.41242162295750     
   3.88864905920529        3.59712437450052       0.248065686590289     
   2.25460090711536        5.81234904110655       0.969912932425035     
  0.634898964677136        5.55185330268210        6.40733231287382     
  0.700285204448204        3.60825343666677       0.612635478116331     
   6.16559229912479        5.26885543557013       0.332085749820671     
   4.56583214945715        1.07703762900775        6.59693242730942     
   4.46129309215193        7.47418968780930        1.03082947350184     
   2.24020772329402        1.22804137726220       0.234645001285464     
   7.60284803813968        1.56801265885639        6.49323200355750     
  5.623782703005514E-002   7.63781131377811       0.420642303895534     
   6.04952962236087        1.88705673553409        1.05150099713273     
   4.33195369436054        5.18813536478593        2.60531711428342     
   4.11367823743958        3.64726878706377        4.89453684464382     
   2.21746544370910        5.86422745602071        4.25487566922517     
   7.71243163947191        5.66167048984429        2.55022850732051     
  0.401813171853289        3.77176114089413        4.33570672498202     
   6.07237366654840        5.39346135641637        4.94974380868549     
   3.87328443767534        2.00095975218948        2.42283454741464     
   4.25522417408132        7.64106249231968        4.06321502166311     
   2.25579138030764        1.66731534204128        4.85515625674584     
  0.681920856868122        1.65598423831299        2.43189753115155     
  0.293292894282983        7.77917541732059        4.53600202778466     
   6.07542496449083        1.81098369735613        4.27567173952573     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.337426937098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.485377007650771      -0.177482710252666       0.580972466277275     
  0.686494152008941      -0.511384268650261      -0.471001116036871     
 -5.885557098613409E-002 -0.517439084741313      -0.544221953464372     
  0.284588449434164      -0.503571717800522       5.622339466049012E-002
 -0.454900926341130        1.35920714305853      -0.322455629049851     
 -0.485252395856128       0.396761143629100       0.469771506431142     
  3.192256890648828E-002 -0.913902519903026       0.445787651204972     
  0.140742190764989       0.134313520602707       8.472445508155332E-002
  0.342500872910339       0.274676839034950      -0.443623505967464     
  0.254438624064820       1.314310148119954E-003  0.921333714609169     
 -6.333124736746269E-002  0.626172310606787       -1.36497608620233     
   1.14688285253967       0.474477364248668       -1.94645383256545     
   1.03142281246579      -0.661822336386246       0.416341832379897     
 -0.357369951881221        1.14987910492019      -0.555093411091622     
  1.048946868678918E-002 -0.971458627518100        1.22963739590044     
  -1.37183629094379       0.340133930089117        1.62571929548731     
  0.915808607037924       9.163924922135130E-002  0.686525255926179     
  0.182594353461800       2.194059371056072E-002  3.781087337577803E-002
 -7.602196787851885E-002  0.492651115954136      -0.295764114224606     
 -6.600098847894706E-002  0.274522284604800       0.184714243018476     
 -0.550245677877078       0.446684226582062       7.764974261926375E-002
  -1.18235054353623      -0.344421481229159       5.722839034995349E-002
 -0.448805311252748       0.484223746941345      -0.331593670688259     
 -2.260283728811608E-002  0.120805961176352      -4.533883001025608E-002
  0.155218475753958       0.304878550391351       0.969168658081247     
  0.260742365999761       3.141098208956531E-002  0.511961250953570     
  0.167425778822961       0.469411002043939       0.356178646958159     
  0.489332301242639      -0.403294321214685      -0.495964577360502     
  0.444714257248044      -3.250425594473032E-002 -0.259242108066001     
 -0.461134054183702      -0.503305598661814      -0.414242215636774     
 -8.170811047194511E-002 -0.343645863901259       -1.06434332537795     
 -3.543948105100904E-002 -0.524593381981277       0.643849717841355     
  0.311439563863242      -0.966310493652183      -0.506053178082685     
 -0.207331059926389       0.436918249344533      -0.601551259728560     
 -0.774031135564150       7.733449057930016E-002   1.37290715338071     
 -6.892093031590321E-002  0.736942600072034       0.119465215424049     
  0.379578558897036      -0.264946714463051      -0.962463660639595     
  1.957273918340037E-002 -0.132378520342123       0.728497334402824     
 -0.159534081138980      -0.504854095265652      -4.273656745220370E-002
  0.158904447348146      -0.461788972557744      -0.917566568114825     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.72117893088632       -44.6024847531194       -9.84944191397623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.03327340238500        6.50040800862180        2.20850427741685     
**************************************************
     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
--------------------------------------------------
  4.102168804352214E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73535507031048       9.090165036043360E-002  0.327415040518965     
  4.996406106050619E-002   7.94004155514606       2.300791176314410E-002
 -4.014474158901840E-002 -4.372453787733607E-002   7.72703989979481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.95866915741999        3.40435872394129        6.46564207689801     
   5.79794450326618        3.46525237723745        6.53013059444991     
   2.24800155526434        7.50284681646232        6.37763052856054     
   2.17723436575880        3.98237261099430        2.44776819338290     
   6.04997738077540        7.40607275214859        6.78273617681897     
   6.10311190661062        3.58674057562285        2.79298273355025     
   2.30026283788659        7.81193637636842        2.59801400520895     
   6.15497470012392        7.81593229076786        2.81172170881157     
   4.25702581623713        5.52612572891479       0.760384572961071     
  0.320791364641802        5.58922001393249       0.620921407278898     
   4.06875394697500        1.53347061017750       0.702290060765187     
  0.250830307410507        1.60297328558859       0.610740447995554     
   4.20808472477439        5.60242555846759        4.61441241206686     
  0.183371924623893        5.55017944005419        4.48914769917791     
   4.05311118337560        1.65145471946958        4.53262073362823     
  0.215234446014792        1.57071718053671        4.49903339273397     
   3.93892140045758        5.75384239288638        6.47662175475172     
   3.97031664619387        3.56789351322573       0.292279059574341     
   2.18631893540926        5.88444988614255        1.22829461545948     
  0.685897369095838        5.51156047220239        6.45609016383106     
  0.503225496523077        3.47517904953571       0.763282857149285     
   6.08735148490903        5.35406435359931       0.598736403130384     
   4.23904501632564        1.35650753752589        6.56492154731676     
   4.35426497482324        7.49653657812872        1.00395767004948     
   2.22066101665886        1.34927426739153       0.395629097896086     
  4.288513577594896E-002   1.98174144579389        6.41689001037665     
  0.135501749556010        7.52357449178185       0.390069897350475     
   5.99845726107182        1.70379663032653        1.05961001160403     
   4.40201735592695        5.35306507118849        2.66738430943575     
   3.91776408813531        3.55211935562992        4.75923306447811     
   2.26585106042968        5.92857644248983        4.23384207613455     
   7.66801843877570        5.83939871595744        2.85761587740284     
  0.397566289847215        3.64919508419656        4.35598669748601     
   5.98773165941286        5.28409777397313        5.07454393617779     
   3.90282191321668        1.82144047247651        2.62750949920338     
   4.42050204629923        7.59897623354385        4.49257488606354     
   2.05677077223799        1.30687755945338        4.77635111232435     
  0.305405977034889        1.32330416038976        2.50998702187489     
   7.67738482441394        7.62409010409087        4.92529480857618     
   6.09738423797620        1.82615864684091        4.58951382290297     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.160652332197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.783422471716806       0.230317594031461      -0.766694020443277     
  4.276643408183688E-002 -0.266977017838514       0.506870878399835     
 -0.187182995130176      -0.895250226886313       0.251691182310592     
  0.500351970643052      -0.670363354189984        1.73653405079953     
 -0.296896224220043       0.223858001516092      -0.565940216821943     
  5.347011534387353E-002  0.616137957001502      -3.643351820099918E-002
  2.442299321298357E-002 -0.742971809849772       0.368724745591245     
  4.282105850148299E-002 -0.860501362543421       0.107465523924224     
  -1.42424826337934       0.682730123298430      -0.159784770390638     
 -0.843123137783576      -0.204876809399626       0.155692989973730     
  0.803841868406234       0.915940247766211       8.902051243685125E-002
 -0.133151085546067       -1.30607554042327      -0.791754281291958     
  -1.36615326028559       7.521299437287446E-002 -0.659671312459106     
   1.05194527266220       0.542131738717292      -0.198632255927885     
  0.295735358161979      -0.800818511525757        1.17305850511249     
 -0.334752273955043       0.189383773308201      -0.189241597498665     
 -0.333803844673692       0.584500788814010        1.25740641880593     
 -0.814818124936606       0.351936925339284        1.08595015020820     
  0.500141735306852      -0.359361637937326       -1.61015652997590     
 -0.287612033539132      -0.293515297146807      -0.181105739389735     
  0.174860750414843        1.87503457568790       0.855629786584134     
   1.28392186202103      -0.241446682023219      -0.474287244078201     
  0.455283214216926      -0.404464060324330       -1.00821236554586     
  0.105767544816781       0.337026839607025      -7.944220989477166E-002
 -0.895531365921368       4.629365753239884E-002  0.396280707848329     
 -0.141999681006521      -0.890769801642136       0.195561914470975     
 -0.261219618237107       0.579722516436956      -0.169416526526374     
  0.422185585234844       0.597171405178678       0.125081100212162     
  0.343090282333520      -0.799897598018207       0.295391029692816     
 -0.466863089828838       0.202644373801285      -3.861716921426910E-002
 -0.623421429780727      -0.256352588520959      -0.187870010504638     
 -0.328047112742415      -0.662785793562904       0.193587177700014     
  0.342059656802313      -0.725784858753335      -0.681973460149820     
   1.52556670228414       0.546211151999084      -0.358102654076698     
 -7.878825542667557E-002  0.126410493631188       0.326359799293852     
 -0.106348791996646       0.185683053415677      -0.309502225759996     
  0.877784791955488       0.486947052588342      -0.422940682955317     
  0.298630369066699       0.379764903090299      -1.181360129257273E-003
  0.141038974568866      -0.128330894316960       0.602887190456357     
  -1.15138220081389       0.739022193385310      -0.821704283847966     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.6505417696833       -10.7316231662415        1.27031868562047     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1321460289963        1.07902930661585       -26.4010212664551     
**************************************************
     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
--------------------------------------------------
  4.102168804352214E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72784016450310       0.125240224150569       0.376005124699361     
  4.980901103896983E-002   7.93484194177625       4.670185515241951E-002
 -4.017696677394329E-002 -4.375963665399219E-002   7.73324258736575     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.94933307069255        3.41276221367147        6.49604545902609     
   5.77543006399435        3.53319591566608        6.55698077570449     
   2.23551458555306        7.56083497895041        6.42559549999194     
   2.16380747528336        3.94809475967762        2.45438030252326     
   6.06578791817103        7.39545897699670        6.80830488814917     
   6.01614537222658        3.58110307147004        2.84251856536841     
   2.31973912156940        7.77352504510964        2.65405139355913     
   6.10800955286887        7.82347168659790        2.88920614124665     
   4.23961096258711        5.61405321451593       0.848747759617221     
  0.256741535456618        5.59816789284729       0.629225496282800     
   4.02978315816301        1.63738583870289       0.743115868321970     
  0.288999032692024        1.63676943912161       0.538682067877598     
   4.20650273790746        5.54257960100558        4.70228477180187     
  0.207555210805120        5.59168936585567        4.41346210159356     
   4.06999325749644        1.56645006880439        4.64707991775356     
  0.166559153199582        1.63120116600526        4.58172116187733     
   3.90323038440471        5.78966366244539        6.66867078366889     
   4.06919412924582        3.54751267293633       0.478547028686282     
   2.25564980267747        5.82597263334526        1.09790059651629     
  0.680189802260566        5.44804082732081        6.36348593051864     
  0.395399390488300        3.54270175517369       0.975899644550897     
   6.23198239570895        5.39622412963208       0.620938365413458     
   4.26071154252975        1.26269377503665        6.52580921694519     
   4.37207714978953        7.52976946399140        1.05862261354976     
   2.21544548075703        1.37128050653837       0.313727414959624     
  5.671089893089359E-002   1.95538245972434        6.41439161853483     
  0.112644565641104        7.61858051084478       0.381707687243374     
   6.03174028136445        1.83430351922338        1.15819825177518     
   4.47373380278898        5.42289213467604        2.75515763025873     
   3.90903551817179        3.58624815856046        4.87543671029134     
   2.19780373510143        6.06028995256935        4.19434330128303     
  0.107110502984916        5.70628670553853        2.56995686178028     
  0.448283977907253        3.55606281020635        4.36265902750858     
   6.12191911692986        5.38624234717339        5.05131654266686     
   3.74338204579954        1.67255810557968        2.71027917937134     
   4.40366206743133        7.59332564597914        4.55992148798141     
   2.16769515085425        1.35824961573990        4.76413469065331     
  0.359060859000356        1.30154725734297        2.55043527568437     
   7.62506016821829        7.57527257435822        5.08120154785065     
   5.94648333034866        1.82620381954645        4.62018687120156     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.673325619900     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661641927018957       0.858721507733347      -0.737424192767157     
  0.255565720065166      -0.228232066723038       0.550500865629353     
 -0.187005558180505       -1.62257262660559       7.345502675651965E-002
  0.121945860236236      -0.575548765829900        1.73223930541496     
 -0.497047038962479       0.363828159276664      -0.283965653516634     
  0.757041977378341       0.304403992378414      -0.355874977577781     
 -0.522945893219622      -0.397054796456572      -0.212489009691553     
  0.684060427272980      -0.552740862366403      -0.277549388520529     
 -0.641078356070158       1.169879929470614E-002 -0.589095370797799     
   1.31866610930378       0.184734664514259      -3.529781805768802E-002
   1.99579444744139      -0.699067822814175      -0.232989985521971     
  -1.12249224316073       -1.13891400797264        1.47291984358968     
  -1.00386210661366        1.42716414609718      -0.530902883232727     
   2.14579452736825      -0.540451921818891       0.910013982838218     
 -0.566774537920036       0.406947155196529       0.229333858069330     
  0.718955233548381       -1.20529856474085       -2.79601975052665     
  0.473201919488178      -7.006144964582361E-002 -0.572224301790724     
 -0.991618187181786       0.760583788450205       0.545347665237485     
  0.157907024504767      -0.288844396223009      -0.833909943250541     
 -0.259799733786087      -0.103052995932045       0.888113189803784     
  0.527715999513655       0.526524945433819      -0.378302083221716     
  -1.55370864399916      -7.528855111220872E-002 -0.104018872871701     
  0.299288216375727       0.386969877419492        1.16121021763564     
  0.270704156231112       0.772005065488869       0.106241883102103     
 -0.764929169754325       0.753390921396930       0.499716401885596     
 -0.370857277374373      -5.781270625084887E-002  0.880042183372913     
  2.414254889301285E-002 -0.421647878940712      -0.248238121262753     
 -0.397302952112543       0.146185925097483       3.702879805293988E-002
  3.042371294742261E-002 -0.728112110879570       0.275508335488416     
 -0.291458783302975       0.166989002871318      -0.159935757125453     
  0.480903042941053       -1.41759826613510       0.679307688796724     
  -1.06445764492222       0.195051519647518      -0.913266250079137     
  8.957357209412954E-002  0.134595959496661      -0.580150138062068     
  -1.51187648380703      -0.521760689825984       0.470023803842204     
  0.818603660046838        1.23310858697592      -0.433301941710265     
  9.783252755419541E-002 -0.789400623914280      -0.299490948886453     
  -1.24271918724972       0.212069847010501       0.499834754981685     
 -0.229897051767442       0.280645610050756      -3.230020747206398E-003
  0.247285708677080        1.67450798233134       5.267428681240455E-002
   1.03973649864903       0.638280012167990      -0.482340460905542     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.3349347281920       -6.66057196181727        16.4283167326430     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0768220723065       -5.01580616844789       -28.2550362363943     
**************************************************
     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
--------------------------------------------------
  4.102168804352214E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90106996520425      -0.262840905257311      -0.179616013315187     
  4.851749695709193E-002   7.73958273477064       5.830977245812221E-002
 -3.997436682516657E-002 -4.353897041521614E-002   7.69424624996773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.15408487271553        3.34566485515172        6.21961485862444     
   6.10963736273233        3.23425115414303        6.26000079089482     
   2.05006904575050        7.22137148523410        6.40622540332978     
   2.24534790701034        3.32316815069343        2.62493963602431     
   5.94542140178578        7.18470608061135        6.23737178524819     
   6.28959719614453        3.33497176918618        2.38752768317393     
   2.26209154241488        7.21542936046808        2.55519659559341     
   6.18767821013832        7.37194340846593        2.36626450154787     
   4.21823504732975        5.23339987111407       0.543001603377830     
  0.311335315966283        5.52140175109282       0.639655265632358     
   4.00837992181988        1.43524127040981       0.616165814852600     
  0.270510126138323        1.60662360770389       0.592251019354486     
   4.20616937223975        5.24276209367487        4.33847969691488     
  0.143461196759029        5.34607786022788        4.49662181313561     
   4.15956470246392        1.37209925926875        4.42387971625741     
  0.106876492151161        1.38342637731292        4.42611555873069     
   4.07369187146475        5.40840282873224        6.24854561166781     
   3.79787414002394        3.35789625807024       0.501401856424868     
   2.14756967486013        5.74364919520377       0.619917522681699     
  0.324413944170119        5.01193211539698        6.44973973878004     
  0.560165663392404        3.36445129093524        1.06169293454491     
   6.17456255320793        4.88775322143003       0.409598731067291     
   4.11685405573441        1.20177215848924        6.27586123043776     
   4.41258874016872        7.25164929843925       0.850450621532677     
   2.12289497094847        1.11560820097438       0.319387433419057     
  0.107827059661082        2.01730924615536        6.32614735428279     
   7.86680801211872        7.27588791379137       6.185948729895608E-002
   6.00373358502701        1.64002621492660       0.671578127601315     
   4.19842477455068        5.01705085611939        2.45822434996561     
   4.02914261193788        3.31130796652381        4.59426276372954     
   2.25548149973618        5.35909401713258        4.22353475855336     
   7.76067906971189        5.56969308171185        2.37353149513925     
  0.315921263850993        3.34986121554100        3.90180362635463     
   6.23133662353873        4.77408408771526        4.45370984457273     
   3.91497622826007        1.57197741643359        2.53765765928435     
   4.31801994496375        7.16113830659697        4.26365118601832     
   2.07444035705971        1.32249459071973        4.71028941526574     
  0.399183402708142        1.10621401231625        2.58337733864303     
   7.84888437761822        7.01615449961527        4.73681896293460     
   6.15602050638917        1.42235436413071        4.29506538368177     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.990927094535     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.131116538693013      -0.277467319959395       0.673715418103371     
 -0.362484117389404      -0.365674183337752       0.475600160729032     
  0.106389613459011      -0.181567291876443      -0.598448385004989     
  0.746055670505631       0.154072489403708      -0.423973368968604     
  0.148255820401505      -0.134643214835970       0.594008576873598     
 -0.566460261404326       0.361464440622170      -0.308607649352107     
  0.398594365756581       0.379843425572635       7.500117544597645E-002
 -5.707357438051038E-002 -0.357036138174133       0.242988073487180     
 -0.497215238589990       0.412366847601912       0.281242222419191     
  -2.03903324081185       -1.03105080011682       9.047707635806096E-002
   1.32555395205162       0.169267338417720       -1.01066643370483     
 -0.758411488784539      -0.674519625138558      -0.352091633821034     
 -6.390898516031379E-002 -0.856294839565097       0.323019023918887     
  0.879483207663536       6.668446542447068E-002 -0.529644747770069     
 -0.894764914402480      -0.315887438003834      -0.352719723016728     
   1.57240403240003        1.94632184875984        1.10985354357881     
  9.069172133664793E-002  0.353449210163764        1.00476429662831     
 -0.514110204302388      -3.633471098579127E-002 -0.828838938230445     
  0.860146690850601      -0.311487619191556       0.537076516360115     
  0.197598203831580       5.455295096992425E-003 -0.561634436112817     
 -0.443378297873674        1.72591900202296      -0.596603003655311     
  3.839714602763795E-002  0.282369575517557      -0.309543985848302     
  0.648384206944692       1.957357082585391E-002   1.39212652362419     
 -1.921788222463500E-002 -0.709097091054268      -0.480431799914776     
  0.262472791610566       0.566785307365247       0.744465635401555     
 -0.403867628472692      -0.224965502841417       0.700567413022779     
 -0.574541830016679       -1.34349795063563       7.460904223003866E-002
  0.856963742751535      -0.136665123108556       3.067049320674250E-002
  0.652753797065226       0.241033226283591      -0.232750814244939     
 -0.193390583108545      -0.168437366514657       0.135964474548519     
  -1.44430925292596       0.393743212081235       0.140003255140094     
   1.37959772722106      -0.125176521084287      -5.051385357180505E-002
 -3.494281209257777E-002  0.741114206358027        1.27443272540016     
  -1.14080189295590       0.873740739120010       0.197873352770494     
  7.766973341468981E-002 -0.390767331249162      -0.371422114583059     
  0.499297253865953       0.382806492038298      -0.490265697493648     
  0.405387697723644      -0.150655891150185      -0.821306424721070     
 -0.135383104356000      -0.612989574481106       -1.34630001761748     
  0.228508463012735      -0.688140650455865       0.124422506294728     
  -1.36135576172085       1.705558190699104E-002 -0.563604599490966     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.48092527473292        23.2519094086410        27.2313956566141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.9679343592026        5.67600371417901        28.7138612450103     
**************************************************
     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
--------------------------------------------------
  4.123296585553018E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89766512471084       0.231830525769971       8.971162152218150E-002
  4.948305648200327E-002   7.86383064888760       2.306509626783466E-002
 -3.984093550427512E-002 -4.339364072540629E-002   7.66856345566988     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.92506132861101        3.38980962968650        6.39445522179617     
   5.67105564115685        3.62985712830130        6.51696566311932     
   2.01328897998534        7.41314436469532        6.53002126213896     
   2.24238181055755        3.99606272036219        2.59978776302796     
   5.84768264855657        7.47265614841544        6.59057353499295     
   6.28297499326638        3.92191655271938        2.69693642926556     
   2.39585267294022        7.68832307941912        2.61963455510257     
   6.22906097628763        7.98366514271587        2.67898142712346     
   4.02363381353765        5.61449566257117       0.758028171732081     
  8.940357634415098E-002   5.56473168458332       0.833637384226072     
   3.98186879186364        1.63626383473008       0.702759904161319     
  9.299092755965220E-002   1.64775268372592       0.659405594451490     
   4.04440527633692        5.78341041861296        4.54240026997778     
   7.89516607646340        5.79357944538453        4.75898658149604     
   4.03517032970634        1.83274421634289        4.40682427573671     
  0.138516135874352        1.62417898669980        4.47401368314998     
   3.77905949114788        5.96368672904577        6.47467230732174     
   3.90833260625727        3.66947778864562       0.519965352372660     
   1.98448660966760        5.91533499869986        1.09924352578567     
  0.525717884281251        5.37973482570331        6.45384513950552     
  0.427077935311679        3.59162710861066        1.14617659438249     
   6.06536677575196        5.33372326671716       0.479679982118572     
   4.20211955473187        1.52615362218132        6.50329433548232     
   4.34143951401246        7.60662464702836        1.00733769788089     
   1.97745670595701        1.36347080679364       0.552549436950725     
  6.746413394109634E-002   1.97653027847398        6.47837361418413     
   7.63344684995812        7.64413666668163       0.510892026350320     
   5.97926071583284        2.10474923686277       0.977321379934911     
   4.29710660903111        5.50662281034727        2.64287350388590     
   3.55728816539386        3.79346325459384        4.64409754092592     
   2.20992178274448        5.96223792671547        4.15966481657750     
   7.59974069942311        6.01226205339921        2.91299225883241     
  0.476074078406951        3.53512670991529        4.40679502116324     
   5.98279971188820        5.29575271383264        5.01050523419021     
   3.86886869267452        1.91324285158689        2.61902180736239     
   4.32274052134271        7.67099775735085        4.32861067075273     
   2.09058569059493        1.28008864828792        4.75621439323191     
  0.207363266054778        1.44833716169024        2.64065768216152     
   7.57512609117070        7.81831762249470        4.97949421390020     
   5.97908548311261        2.28166375366399        4.34646090811121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.271718260461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.145223323831607       0.311185110714818       7.322993009404014E-002
  0.732031869532677       -1.10750312538310       6.201906942421237E-002
  -1.33732699495370       0.598562676559321      -0.791832941630894     
 -0.210924766328420      -0.870511529242532       0.674716866218482     
  0.332724647957740       1.887521655814391E-002 -0.338347213270016     
 -0.443110391208146      -0.186888163519417      -0.153007534195078     
 -0.527649945924263       0.786116123725759       0.845143576950854     
 -0.609150557289994      -2.864217201817128E-002  0.709328264576781     
  0.983993021398825       0.225942948324423      -7.256615729200319E-002
 -0.207713619811931      -0.486263736392601       -1.19977367309699     
  0.415494562647241        1.70529545197440       0.685510699623002     
 -0.543547066652058       0.165377551634451       0.784195930018859     
  0.297412536877864       -1.58521135132023       0.139671460312683     
   1.07020342911549      -0.379870026486247      -0.303529304693789     
 -0.638531004610893      -0.836265016206615        1.78965941740620     
 -0.560392421951915       2.311764255532456E-002   1.31465810348409     
  0.359211854013721      -0.520648692982415       0.537250517368331     
  -1.26040086116351       0.633073991558310      -0.237350738602343     
  0.777277838600438      -7.656377909013166E-002 -0.493717823734869     
 -0.165941359902089      -6.164383411228724E-002  0.821768785307121     
 -0.317080881448066       0.578332200199135      -0.662968921478893     
  4.338985164483979E-003  0.740784060944460       0.282278391628118     
 -7.852246531715797E-002  2.642020707397863E-002 -0.682627584315302     
  3.999525029019857E-002 -0.317873896587684      -0.244537659037325     
   1.17379165229111      -0.294599768691748      -0.329324232061093     
  -1.15730606113397      -0.392008067012039      -0.219110899674929     
  0.265806254261766       0.954788577744947       0.659691501971457     
  0.764370125596070      -0.643700707672840      -5.496806708902944E-002
  0.258188355028501      -0.331608672855450      -4.766508825982239E-002
  0.823837009605986      -0.545741771275526       0.676964123604219     
  -1.76652308907768       0.183299652933546       0.439260413396103     
  0.101373578851396       2.099361490071035E-002  -1.23732205637530     
  0.181940753062801        1.20216353880114      -0.784034252189450     
  4.941463672631381E-002   1.38615913411158      -0.640130062381307     
 -0.230691752355989      -2.335555417803957E-002 -0.989552793646425     
   1.12012262338178       0.662140277520125      -0.105821309664266     
  6.453084693072800E-002  0.227510690895181      -0.187666822443443     
  3.545703250605487E-002 -0.785500454545750      -0.797208908050869     
  4.391776069237577E-002 -0.436825028456961      -0.150555820198012     
  1.719758283309667E-002 -0.533818711773466       0.231986705951097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.87067942172979        13.2373636316384        22.6207824153858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.75851563365757       -4.65017640297402       -2.46780284531522     
**************************************************
     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
--------------------------------------------------
  4.123296585553018E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64884521503625       4.412847575128883E-002  8.897612606415378E-002
  4.952265134752800E-002   7.75530362482084      -0.117281632221272     
 -4.136102853562425E-002 -4.504928384869029E-002   7.96115020649865     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.46246719742409        3.96665414425132        7.47097000137523     
   5.31003504032991        3.91992561654387        7.92358721296629     
   1.58262692488689       4.649332769889260E-002   7.71491679024727     
   1.53514862109408        3.78681486955463        3.58483510499083     
   5.36975965642665       0.185760633727272        7.75456337508179     
   5.37311409314588        4.04324805130996        3.89333237542341     
   1.62717539138441        7.60762468505463        3.52971714276875     
   5.39448889827677       4.042049327304290E-002   3.89321665655471     
   3.56035429257333        5.96678737572988        1.61962094752466     
   7.25976890724132        5.96575924081057        1.70070048400676     
   3.45920621767215        2.06765744843036        1.81704753055403     
   7.33656106261466        2.02364108263762        1.76824130314640     
   3.41798515678475        5.84550997692322        5.58863824480528     
   7.23615516198626        5.87850022938725        5.62293371684606     
   3.46973524407912        1.92034449535967        5.62814239755481     
   7.25590693451384        1.95174560166587        5.73156933536585     
   3.28533762134387        5.61243221648424        7.58962013108268     
   3.70798007608326        3.92493720139591        1.98962116612833     
   1.55851371731401        5.67433079068323        1.84816245496334     
   7.59109686091994        5.75997875062505        7.61060465232322     
   7.05609184616045        3.95906551465773        1.92837160963826     
   5.34040270602430        6.10074255544424        1.40975295692506     
   3.73503095309182        2.22870277249706        7.61034232465933     
   3.16887525340637       0.102725683099883        1.49804940069454     
   1.59419468531392        2.22442539673820        1.47809508830607     
   7.10709399896684        2.02248949882259        7.74640520829799     
   7.42169632781557       8.034948688423954E-002   1.63247599790100     
   5.31613293422363        1.86351283619916        2.01290234968540     
   3.76111894735122        6.08623463220034        3.67278767178453     
   3.10590659622057        3.92567185622243        5.37937720080125     
   1.44907299936731        6.20425982943967        5.46261077321484     
   7.08304758442651        6.05927369210200        3.69184567078484     
  5.701895440083993E-002   3.84334266590595        5.43692051401512     
   5.30912613648868        5.52390474106326        5.84091916030890     
   3.05369900440264        1.76459977976463        3.72383906839189     
   3.72230882084238       7.339703594044568E-005   5.97132882561595     
   1.57406007664614        1.69377871511499        6.01200194547768     
   7.43034208334475        1.69725615101754        3.79906763971340     
   6.80253843094894        7.64359917853478        5.79427820093110     
   5.37054472508241        1.98483669948348        5.40289910198121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.837429878964     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.791857308756564      -0.635056899594596       0.138555690071709     
 -0.171168466884902       0.236958289836395      -0.215983368070567     
 -0.507639798726997      -0.457402558616688      -0.494097046355327     
 -3.493694011350792E-002  1.611346130632903E-002 -0.542861787771964     
 -0.343645247914522      -0.181948244565086       0.305727551524258     
 -0.102319351770506      -0.470726104157716      -0.586683010401037     
 -0.232256030207433       0.559021055433984      -0.120771171615364     
 -9.815224489663778E-002  0.723240946356364      -0.566938089888726     
  -2.01243695163168       -1.26372476068784       0.168004092667033     
  0.545581618198180       -1.03217262420205      -0.344320019106810     
  0.128874239481952      -0.659424146291468      -0.993103287630252     
 -0.708187122027382      -0.229817914629942       0.459509666075009     
  3.911805947059370E-002  0.155773970316689        1.06225849161121     
  0.480983219207464       -1.23631955964225       0.966374793462042     
 -0.767914681601660       0.507617252696590        1.06882088428608     
  0.740754620204356      -0.572265167247539       1.454454347695624E-002
 -0.330267003217463      -0.128293477299665       0.402980165143724     
  0.137348261129078        1.20966742906191       0.138904103613518     
  0.126904613009202       0.124147531550340       0.259978999372954     
 -0.914248234841194       9.265107162360081E-002  0.651827969850136     
 -0.179590332441271       0.201620594588696       1.156095041875951E-002
   1.68825945994836       0.119799725944801       2.775383871272487E-002
  0.107584485300996      -0.116713850296736       0.609511989095732     
  0.592054710122662      -0.137142114446601       0.276868967149358     
 -0.571934654076172       0.220134495775489      -0.323963827584394     
 -0.442738040623025       0.483191052432159      -0.397492040550545     
  0.419136178994390       0.430994278669154       2.285553664964541E-002
  0.729072145784060      -0.568650240130553      -3.630367076011486E-002
 -0.344422529355449       5.225396897596094E-002 -0.580519865909707     
  0.338976066891810      -0.285138313905480       7.429013693930187E-003
   1.23749756246178      -4.530181684511590E-002 -0.525260394656727     
 -8.366749241980707E-002 -0.233798321144745      -0.399088871315428     
  -1.06451035191931       7.794504441742899E-002  3.684881210795499E-002
  0.397601231532516      -0.837786320595320       0.169244498207264     
  0.240964208113862      -0.384665240807155      -8.121900999756897E-002
 -0.186850281444837       0.234650985334667      -0.181988610754635     
 -0.626089355051959       1.384837863096645E-002 -0.306472251278973     
  0.692441309555243       0.358579075751670      -7.348298139552911E-002
  0.555948545378462        2.05056283393676       5.303923934371673E-002
 -0.260695317905110        1.60459484805714      -7.972177916858837E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.4886321027986        12.1575965131744       -20.7295012250020     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.27497669976232        21.7202008428577       -6.79495525453734     
**************************************************
     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
--------------------------------------------------
  4.123296585553018E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77062416368718      -2.052980650480770E-003 -3.787490111922948E-004
  4.861272343814077E-002   7.81012814738281       0.126094638418970     
 -4.096860681729993E-002 -4.462186900922022E-002   7.88561706930426     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.516211661375389        3.80328026862513       0.821873530292867     
   4.49848288256321        3.75257345719864       0.764663991920668     
  0.452824414162772        7.67212746911612       0.745271955337160     
  0.528691343968691        3.87244562405799        4.64358418416814     
   4.25940794745621        7.70144529563904       0.665504800492667     
   4.40614867684934        3.72893056871493        4.60923163324980     
  0.224836075227008      -8.775001735476434E-003   4.46468134393461     
   4.22123087955398        7.73283990122031        4.53961177523059     
   2.37259442775344        5.68892097841946        2.71768072302248     
   6.31786212903433        5.77052681826405        2.66162342499263     
   2.34748523998248        1.85434814537417        2.80657020162217     
   6.33955973298710        1.86229402621385        2.67661920944161     
   2.37924669801987        5.79934889519605        6.61560142853581     
   6.22069875897102        5.72240742367395        6.60272198182106     
   2.37422216189192        1.80659600862107        6.63430275849110     
   6.26056014964511        1.77944643056505        6.56042648558954     
   2.16713079615433        6.09215700695865       0.847666435871473     
   2.57995237526157        3.79015804213710        2.33674073237306     
  0.425304880597866        5.52456608519527        2.99360170609651     
   6.52688789060537        5.46319867453829       0.687741077273527     
   6.18708801088939        3.77618810839895        2.81640240079996     
   4.35590514543070        5.87479586797096        2.28733049353255     
   2.19393364351146        1.54924196925396       0.643835700640623     
   2.23834216507419        7.74234928365507        3.12481302602883     
  0.416925199891203        2.05346202441662        3.07200102125867     
   6.85343365715094        2.10536076228848       0.650536839707525     
   6.56425473908429        7.71793192123752        2.48016903597326     
   4.32618208659973        1.48711401992500        2.38759094002388     
   2.58235204998498        5.50325020338469        4.60273958747816     
   1.88974923485299        3.70133773067444        6.76549710494480     
  0.395267136937950        6.06257216380723        6.28798619411471     
   6.09305462325679        6.12857302949386        4.62179902058716     
   6.21777535252376        3.85223820344841        6.39609300017664     
   4.39766020878902        5.38028363105272        6.85384027185852     
   2.71909637681909        2.08487425701171        4.69692777475329     
   2.79078327834396        7.59126191028696        6.37471637991930     
  0.363054377924657        1.54716885843312        6.25937575416014     
   5.96277644138860        1.53237106687340        4.63240555337432     
   6.05183424785246        7.69116469816450        7.04721083958194     
   4.39119439228160        1.81018714481651        6.99957216883373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.264051460996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.481462475758768       0.360558474373932      -0.379279549134219     
  0.311949397952298       8.003915104046173E-002 -0.525786983841373     
 -0.845882427698579       0.527709388054613      -0.849703981453269     
 -0.493351255491161      -0.259697265452622        1.50224325958267     
  0.265645156023273      -0.216102899100741       0.214947754114061     
  0.547168033650093       0.906254164469869       0.668015170670156     
  0.108177330516332      -0.809928463469685       0.536490965471355     
  0.756386135066488      -0.706515025530171      -2.240564278883397E-002
  0.464083750715043        1.18598877723821      -0.208572231924638     
 -0.658783414276932       9.921522564667040E-002  3.821188216802227E-002
  0.899783152619615      -0.407652674699687       -2.25893694481628     
  -1.04701959121023      -0.787620359690601      -0.829946999202791     
 -0.370894017642333       -1.55142565115197       9.018553278259631E-002
  0.941267506184373       0.847865331067848       5.896375162370186E-002
 -0.649754455025703      -0.237304955502856      -0.307147156967593     
  0.400315636943566       0.425014080870832       0.981883801690356     
  1.064066507565181E-002 -0.333912017936059       -1.37483464431403     
 -3.189108423536417E-002 -0.705455687328525       0.619628679740778     
  0.612816401102043       0.350561561330731      -0.618589432291717     
  0.379021459576174       1.409989986147018E-002  0.250454758932705     
 -0.919603654452294       2.354949622725029E-002  0.386926697140869     
  0.246038576446745      -0.213120387648579       0.938768368854895     
 -0.485723909407628       2.033401116804052E-003  0.481075868170140     
 -0.453108503649302      -6.626014686018816E-002 -0.322382146827375     
  0.870950881106922       0.412310420492042      -2.625713533351467E-002
  -1.49459513328165      -0.516753379605258       0.657542254548641     
  0.234659424754056       0.154390356143440       0.122433914386042     
  0.166739871156761        1.02642048073094       0.273589995824008     
  0.676145494736048       -1.00265635459364       0.423840188716885     
  0.901737828554249       0.895451321285444       0.228591857502314     
  0.880316462055051      -0.517113761436400       0.634316333733536     
 -0.635101080723004      -0.508008968641708       2.050002029261538E-002
   1.03724826442699       -1.90109591342757       -1.09463753954332     
  -2.57963201792989       0.418263223153615       7.324301052603667E-002
 -0.190803741180212       0.207982331499621      -7.607047862970726E-002
 -0.540668694397991        1.15306478676629       0.798994826429889     
   1.01156786321455      -3.125673798576981E-002 -3.500044507508679E-002
 -0.482651044172990       0.601570256541430      -0.626956958472226     
  0.626523768494215      -0.567345351024361      -0.209377860570797     
 -0.959248034763812        1.64965232513057      -0.233065260899636     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.553992108309425       0.142731702045297       -22.1086512810396     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.97950399760084       -5.67892726244548       0.287473049144716     
**************************************************
     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
--------------------------------------------------
  4.123296585553018E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69898128473967      -3.998411893955326E-002  7.010154650976182E-002
  4.883400053339096E-002   7.80105310985539       7.211459340000309E-002
 -4.114100709156859E-002 -4.480964260108397E-002   7.91880058837312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.524380540586422        3.75150723049536       0.866115642931363     
   4.50778325324904        3.73542876548731       0.756676079914314     
  0.444729379048187        7.67484051606341       0.719348608727706     
  0.503320333267712        3.88755014111687        4.66754218069574     
   4.20821208419210        7.69001224559419       0.620692929090480     
   4.34531542801194        3.72715701487148        4.64369928274985     
  0.276045994541601        7.73740919083291        4.63188364214982     
   4.19651953312189        7.63799860836983        4.52190436024356     
   2.33020477202299        5.72842972342606        2.70788687367338     
   6.20096788962800        5.78322028138063        2.62196336957801     
   2.41069412969550        1.76833682117086        2.73547629853045     
   6.17724493040819        1.84154270018747        2.70495369005890     
   2.32948279822642        5.66904894535619        6.66005948671185     
   6.30508826662174        5.76468529567797        6.66210673603022     
   2.28088416370310        1.75910010809019        6.67169038128951     
   6.13542922001174        1.75756393566752        6.73525492574996     
   2.02516524223113        5.96782256381912       0.639230570061261     
   2.53478290728017        3.71152437283660        2.52789502055696     
  0.467538029742192        5.54643104444559        2.94998100126085     
   6.44850971459928        5.46918344099106       0.753625789547626     
   6.13706123299513        3.83559155038900        2.97039646790956     
   4.24888396086009        5.86636612557014        2.47852486178936     
   2.22686917343517        1.58783841593785       0.774633266393762     
   2.14855772755965        7.55764006306858        3.09264761088468     
  0.499958638816666        2.05743485595562        2.88184338816628     
   6.41431624013309        2.12149417191516       0.824547160207777     
   6.44094752728993        7.72110546207226        2.53818741085604     
   4.29556234497693        1.73386212957112        2.49351320611215     
   2.58868039903471        5.27437341205549        4.72891091817960     
   1.96375952751754        3.84427413518839        6.85617365253063     
  0.444285934475278        5.95169198702320        6.25446929958650     
   5.86080409652773        6.04529116273542        4.72197234097881     
   6.30051207242990        3.64845158912211        6.27782992703033     
   4.09986926626350        5.30365054124188        6.88164470575895     
   2.60343252512181        2.07520913323910        4.70029596752513     
   2.71968022471544        7.70704055334648        6.57403737091078     
  0.468526292096278        1.56117663578639        6.36387002016713     
   5.86916428891823        1.50618945726844        4.69476557918968     
   6.29151299182482        7.61208776937350        7.22145442011807     
   4.22973152684012        1.97953184355427        7.02002054392121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.406571860440     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.876524898997928       0.243675169912457       9.339796460107068E-002
  -1.05500062811611       0.268315798831131       8.738012915612814E-002
  0.248753728969887       0.460498767884762       0.150451592785393     
  0.304031141755681       -1.14590249435131       0.437884147446553     
  2.189383059411269E-002 -7.149820209218076E-002  0.159249330269519     
  0.160490045608912       8.436937336907822E-002  0.596979297710236     
  1.939678020334905E-002  0.541454906662062      -0.284194873981898     
 -0.566059091441858       0.152647752943156       0.398069808054012     
  0.842805674980431       -1.66104134668409      -7.217524236455450E-002
 -0.110507054205746      -0.490367024000143        1.71484404028988     
 -0.838947276992536       0.766577783191265      -0.123104577082050     
  0.838551926361128       7.472739050897166E-002  0.994747012716968     
 -0.611550867977216       0.768833531593145      -0.719607232247989     
  -1.37462544797734       -1.39892217839734       4.225762673576421E-003
   1.36671530709226        1.40064999665116      -0.182245869498782     
  0.815926656218801       0.344982830594274       -1.05608914707375     
  0.332434502885494       0.191382390736730        1.16507937147257     
  4.926445434588496E-002  0.839003939366231      -0.670475230583225     
 -0.803131925677814       0.532414996864368      -0.307946693888559     
  0.288398918524757      -0.567586037627771      -0.774785966749745     
 -0.433946566756000      -0.231231680345033      -0.358227462234092     
  0.397965684846319       0.577052527019901      -0.608216129364671     
 -0.621690658658641      -0.471724447078931      -0.354043607383943     
  0.288425410224060        1.35949706316300      -0.161595248005882     
 -0.902169093770784      -0.342934407459098       0.121317532521669     
  0.319921811908244       0.184436968530868      -0.941380948510008     
  4.188362341150870E-002 -0.466130046221889      -3.134510302266395E-002
  9.391518557313877E-002 -0.842475831631799       9.618662587225765E-002
 -0.288437364266882        1.05451015481977      -0.694423094538815     
 -0.479907569822913       -2.11239660232321       0.315077659908673     
 -0.311832678613207       2.114057650313561E-002  0.268683754389158     
  0.930269904958368      -0.130667491881771       7.137401315911705E-002
  0.106214908918480       0.846732027144242       0.554037360813501     
   2.53108493068233       0.730377075474669       0.808177276644269     
 -0.201468718800429      -0.531596968496415      -9.399434049749342E-002
  0.100320059991890       -1.04156586485350      -0.450589523236599     
  -1.53970981799786      -7.196649418849253E-002  0.255185749376565     
  0.273806085329802      -0.351089167601862       0.201275736378854     
  -1.59326071182273       0.565034506574350      -0.581762280943140     
  0.482775436772728      -7.566241798600185E-002 -3.558537081079530E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1102047588299        4.17647975065218       -23.0669090907631     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.11072015330130      -0.486527428785694       -2.10972921646771     
**************************************************
     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
--------------------------------------------------
  4.123296585553018E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03778361603176       7.106486859519807E-002 -1.486062856861018E-002
  4.717032952670001E-002   7.68465163858204       0.252253124123706     
 -3.990877019256762E-002 -4.346752438517074E-002   7.68162024278140     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.465285639490932        3.75378375802055       0.986524301350927     
   4.48782536333205        3.58185158984912        1.09510968818542     
  0.281917977739017        7.54982817074730       0.791853881997966     
  0.568488921035767        3.73440596937862        4.81149590834827     
   4.24354833919340        7.47552902401569        1.02752769178931     
   4.54109681351265        3.62728693667859        4.95226595957252     
  0.369184891366196        7.47054903802985        4.70082656599229     
   4.33717991690372        7.44517488341128        4.79757459265091     
   2.39583139630138        5.53803866986445        2.86370789554729     
   6.42462457688149        5.58736965119024        2.83639988578878     
   2.40759820888341        1.82871402425213        2.68796589761196     
   6.46340652617735        1.71360431837313        2.72216748700014     
   2.38369092253308        5.64091371270181        6.74056317386886     
   6.38839178292870        5.54151476322820        6.72299074157138     
   2.32249947269398        1.95994582473996        6.53401212876835     
   6.31736148369828        1.79670967234201        6.58824322361578     
   2.12577577985136        5.99956200002024       0.992361860545468     
   2.41952497742965        3.72627129839682        2.43522551924857     
  0.473047821453427        5.55865765054222        2.88901717995832     
   6.60039513214949        5.50155574250571       0.972516562926712     
   6.34166797317983        3.63460328044958        3.18919422311961     
   4.36780204097798        5.54901009460936        2.69972553549266     
   2.42742004124540        1.69007165026792       0.665506021174865     
   2.34695156963915        7.52480915015133        3.12193165160136     
  0.489972097376116        1.88688940526610        2.84323440633775     
   6.71288899543546        2.09710846933255       0.793509806762503     
   6.47566003871936        7.52950074498088        2.64930301145380     
   4.39908261962712        1.64541828684196        2.33785830802757     
   2.56224229109332        5.24597119571432        4.78731257111768     
   1.94041699551266        3.74395983726840        6.80358714086962     
  0.357310701528777        5.74290761402708        6.46090166641070     
   6.09488592459627        5.76235751838491        4.73180992175124     
   6.67810263084242        3.63577863083158        6.29532439214678     
   4.36690272505064        5.22860743045411        6.93006986350572     
   2.71576402170712        2.14775849231006        4.62458255479437     
   2.79230346983756        7.50063322932095        6.69408229181607     
  0.378454731326198        1.38181221499450        6.38554072111049     
   6.22797137253041        1.52015768371901        4.60430802262514     
   6.06359089898022        7.46495056774927        6.87196986326943     
   4.35223333668866        2.26615910509660        6.74668535965721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.780910275629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.451256790155109       3.592078496960775E-002  5.104057328607495E-002
  6.020788415570034E-002  0.778116527615865      -0.520441924886140     
  0.395446954886154      -0.248012877484706       0.543567680077882     
 -0.908248818884006      -0.384538125613408      -0.744193268781964     
  0.227992997986933      -5.473717141583876E-003 -0.389774477977882     
  0.121489855692929        1.67979498972660       -1.42489791032654     
 -0.318630511336376       0.369797312464471      -0.132858700059690     
  0.470090872925306      -2.129449978605043E-002  4.658955161507185E-002
  0.209434967774324        1.31051082320757      -0.136121998143099     
 -0.480078996804728      -6.536323577155928E-002  0.902352342091810     
  0.597942035421859      -0.826335930172751      -5.754036760917070E-002
 -0.309606915801137       0.976951325873151      -0.303199796238140     
  7.468733301767536E-002 -0.864535203641902       0.107197739427429     
 -0.815383055771707       0.522616384034941      -0.877102927447446     
   1.11892758198071       -2.23926588205897      -8.102509027629184E-002
   1.09843907889693      -0.564876886034804      -0.765386707146351     
  0.400804756464566      -0.210308007045137       -1.05408134698548     
 -6.004396242997290E-003 -0.611475753834309       7.660603086672806E-002
  -1.13964915358676      -0.360064769787927        1.15371436655352     
  0.514894773222856      -0.945928123016633      -0.989138558445680     
  0.202465010186399       0.378269582495487       -1.24580436812461     
  0.346226341505840       0.745068414654257      -0.367291966376980     
  -1.17569504974321      -0.486565961462746        1.37705281918896     
  0.393889555673893       0.334817695039015       0.682308631519506     
 -0.951008937792692      -0.232760744012869       0.296734757049839     
 -3.937796220219122E-002 -0.338629261914498       0.163966846645071     
  0.462415358024680      -1.668532354351211E-002  0.295558601200498     
  0.476349146620578      -0.590221295348956        1.15479247556924     
  8.285924459366163E-002  0.420513118986542       0.175693671498683     
 -4.594496893742644E-002  0.373935299918398       0.389257856960974     
 -0.106146883473305       0.856770297513457      -6.283612312042058E-003
  0.360941753562392       0.724255489290053       0.777429633398678     
  0.316154354803236       0.617254575111401       0.533236463324978     
  7.904826139097584E-002  0.360860145905202       7.304621068367349E-002
 -0.992152453317426      -0.939435204513224      -0.136270700151471     
 -4.603832709859235E-002  0.685653372173630       -1.15470640495791     
 -0.145484956155650       3.640146293637372E-002 -0.466422864090346     
 -0.582935552567732      -0.876604442194509       0.793054139228678     
  2.798468072635170E-002  0.547445368316896       0.821602914291921     
  0.480816159024339      -0.927381764259566       0.433922365804985     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.9866461843002        15.2875443242507        23.9986017352489     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0263839055414       -26.2003822983590        9.56003183842118     
**************************************************
     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
--------------------------------------------------
  4.136558295781546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74308082880891      -0.102373437785843       0.143514519133715     
  5.059117325970597E-002   7.88722740772520      -0.163097906773511     
 -4.052465584963188E-002 -4.413832994213610E-002   7.80016560781703     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.392193278180505        3.63002049615762       0.924833142558823     
   4.36558397053026        3.75100636226639       0.751857466050516     
  0.271465605038850        7.64125268648363       0.593634181905460     
  0.544578916110019        3.68649613904787        4.75225126724881     
   4.08599374150783        7.66011753873430       0.619185053954949     
   4.23498855861785        3.68144336750264        4.81822217241672     
  0.204966467995211        7.79033317802989        4.56863304826208     
   4.15070727573367        7.69493435598967        4.54851850221566     
   2.24874506558492        5.61833703067314        2.75905384573536     
   6.15526273077278        5.65255478393277        2.92375707552711     
   2.32091887920247        1.72950265320607        2.77403575983237     
   6.10794546337520        1.75046061310080        2.88388941034795     
   2.25417101902464        5.50476939203968        6.77215718854408     
   6.22710763880280        5.49549578913562        6.70184107305631     
   2.32711373142177        1.71795512083096        6.73724820619421     
   6.07772997445737        1.66930397768285        6.86449532040301     
   2.11146462261771        6.04603409991002       0.850852502299723     
   2.48249793336625        3.73990592389176        2.48119311957880     
  0.322009786712576        5.30882634508400        3.08333277929455     
   6.35383190972312        5.33871486956205       0.837368356894682     
   5.86813478057712        3.72658127530162        3.07781234182533     
   4.26909825985560        6.02709677579669        2.60616154954491     
   1.98458489352808        1.50372212977819       0.924332179928858     
   2.04486251721667        7.64646912781350        2.98620228669253     
  0.333163029292847        1.99875768753907        2.97187641478290     
   6.30160020317953        1.90833789619592       0.991556056258602     
   6.41200830708932        7.58517064913508        2.45371648370123     
   4.13702991103860        1.52013687719094        2.73132739941710     
   2.53572028653254        5.05572512762828        4.80837875687080     
   2.00709779844488        3.60226952002742        7.05375298514139     
  0.365688793541748        5.80678811153705        6.26846635313147     
   5.96968907647575        5.88799366132891        4.86875605366791     
   6.30088392933783        3.48429547127560        6.64245697094997     
   4.08541823712834        5.31142171702547        6.98139253728839     
   2.47646703001655        2.03142635772939        4.74437978630550     
   2.62684642770503        7.60653809931335        6.42618945269389     
  0.322943702822109        1.53453031598749        6.56571602060503     
   5.84286170568875        1.42912478955627        4.88242881468063     
   6.05871274499275        7.45710501903847        7.03942565029635     
   4.12927260257356        1.94579598380453        7.08330795419980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.402557116737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.885614621321162E-002  0.251065041666094       0.266700758736117     
 -0.108997344416988      -6.637586444313560E-002   2.30721464470836     
  4.764279900613576E-002  0.201251940818535       0.242041932553962     
 -0.697620726625841      -0.370293928520436       0.597579531843702     
  0.517199707628972      -0.299904751378250       0.900261007431831     
   1.33591320416404      -0.643891067848637      -0.201200934626376     
  6.913091849407571E-002 -0.290492445702216       5.225725970997217E-003
 -0.249805177244200      -0.693552550165970      -0.465308815519085     
  0.911441043204406       0.567479425328027       0.510585666974537     
  0.156430011154793      -0.386833393414253       -1.06753966756512     
  -1.33466232484922       0.187419102267507       0.620202953982000     
 -0.292825893151382      -0.605701241328684       0.318007256515969     
 -0.665041506766873        1.18990450961892       -1.20245726025572     
 -0.618302488648471       0.587051824376992       0.492681698424459     
  -2.08297430119458      -0.584144599368373       0.386636646161212     
  0.435810941704084       -1.13008242903633      -0.388597437940046     
 -0.550041025469229      -0.252662319723584      -0.394123796246548     
  7.498204837689955E-002 -0.196615592839875      -0.230485603513324     
  0.188133888251690       0.963249098448074      -0.805005753615207     
  0.674730977805186      -0.393660107393839       0.619154703303157     
 -0.225883851433406      -0.654126395583154      -0.128419680468462     
 -0.739216791330763      -0.265096720343945       4.219220225287112E-002
  0.387494931506859      -0.474193953634836      -0.761548582843780     
 -1.441663007226628E-002 -0.483979255428416       0.584663557574909     
 -0.326527401549028       0.141148614779196       0.179509116492649     
  0.316511987799178       0.109772364613031      -9.193833761182155E-002
  0.300539964311906       0.363089498416656        1.02468456801837     
   1.36059526716175      -0.316940347063259      -0.178396459440957     
 -0.916217034844473        1.69818371562256      -0.326579175067093     
 -8.036626779301242E-002  0.168285932172426      -0.144524257373893     
  0.591002135662135       0.139521848178147       0.518611124173913     
 -0.580962459055992       0.368336326353803      -0.979580309725439     
 -0.102397436869553        1.60677801194327      -0.623187071739721     
   1.69399367914731       0.456149885650605      -0.383001397508361     
 -6.351533865919204E-002 -0.306792132490308       0.661809715354147     
 -0.224846929139763       4.368538624622775E-003 -0.421821957296219     
 -5.259591371087521E-002 -0.526636724789021      -0.428355753673717     
  0.302163404489091      -0.199230514396657      -1.902730317961538E-002
 -0.521147854513171       0.835320413643265      -0.454246293856302     
   1.09698104437372      -0.697871490003006      -0.576583662943034     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.88042659847358       -7.85324771482198       -1.87376909303164     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.41301361797100        18.0619668979336       -11.1953613505933     
**************************************************
     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
--------------------------------------------------
  4.136558295781546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84680103573076      -9.842194147573199E-002  0.101902763794634     
  4.916467602787551E-002   7.76972717731948      -3.026948086138501E-002
 -4.072212603601431E-002 -4.435340898619863E-002   7.83817457109363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.379666233436033        3.54991426598899        1.26379756368450     
   4.38755836671144        3.62145116964187        1.20298544162971     
  0.261387890941666        7.47600838494650       0.937287603613162     
  0.353433851417856        3.72929740017731        5.12809028765394     
   4.17247831082396        7.58564474858765       0.949331967955620     
   4.37460721456837        3.69493015746777        5.28502010652995     
  0.243007993996608      -1.888985094002855E-002   4.90513748746029     
   4.23794053591268        7.55804154869970        4.93473079064003     
   2.25438251073300        5.55306817090429        3.07982783676334     
   6.16137259709480        5.45043588811572        3.14499399925898     
   2.29171925604853        1.79452676456128        3.12299586669241     
   6.18211877372020        1.61367625556987        3.28214365579607     
   2.23978972832506        5.58459163825012        7.02391474171425     
   6.21791984675690        5.48434455017235        7.08909023837597     
   2.23438348721196        1.76310256128999        6.96644918733816     
   6.18227224673816        1.51736815127516        7.13163095139936     
   2.02438311650678        5.91471598316512        1.18303995981127     
   2.41031854858618        3.61143468883681        2.75339638132377     
  0.293110396616704        5.64116117061596        3.49911938401348     
   6.64932392189016        5.26491313270479        1.29293546932900     
   5.86529486492176        3.48117925341896        3.32542971059982     
   4.26428089419824        5.69566929779600        2.67928295768695     
   2.07180365609110        1.56912694015718        1.07748305838970     
   2.21442407379860        7.61273895847089        3.32098639845669     
  0.368724865348420        2.10901984614804        3.27983741825842     
   6.50089466127409        1.70743219850596        1.21368834502692     
   6.34889551996620        7.52226049556734        2.99562371905374     
   4.19218018660324        1.51412081887312        2.93163051372447     
   2.65532210311285        5.20657626585736        5.09457042580194     
   1.90838124334761        3.78816953380823        7.21957127828236     
  0.291706393999639        6.15301037351203        6.76566395666219     
   5.76292742696127        5.58982048922563        5.08569688062671     
   6.44000768348650        3.56652272772022        6.84196750221282     
   4.33903904533722        5.26381068651475        7.41499437249942     
   2.48389516342028        1.89558809864735        5.09738715085977     
   2.69005953293902        7.56645343256795        6.75089612373216     
  0.266304801140757        1.58373352950727        6.61150098256286     
   5.94898890850763        1.46775947987484        5.20302011294355     
   6.14828998869292        7.35552814350206        7.23736381298654     
   4.22219300669973        2.01451341576523        7.27675228779732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.479282030596     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.159390266866097       0.218408826976450      -0.267130764475611     
 -0.376646283940194      -0.311531772137404        1.01325605500636     
  0.223813825440415       0.360877091520591       0.801195042083454     
  0.342637651740215       4.228036065668612E-002 -8.765480620865043E-002
 -0.211649368741545      -3.915835026467849E-002   1.31976863372855     
 -0.249360184175705       -1.02313532595208      -0.141762723317062     
  0.180818219316166      -0.709427421633526      -0.262243640483728     
 -0.432702945381982      -0.418104034872536      -0.776639231207366     
  0.864790178686654       0.868215577597480       0.479158707843442     
  0.295536572570864       0.968695009955285       0.445270203143580     
  0.449189516431145       -1.11624909620866      -0.158677149606181     
 -0.324082777525565       0.403470878023278       -1.68650694243815     
  0.668001170383208       0.921672538656383      -0.309201080337677     
  0.332260240548623       0.180376583220321       0.116011832834834     
  0.491210698681685      -9.418695784612952E-002  0.573900672702857     
  0.161879129212878        1.19837155616803      -0.635312681613681     
 -0.110901590391958       0.130920782632442      -0.836001377297785     
  1.835172335729670E-003   1.41151641084577       0.157277001186919     
  0.209642781322575       -1.23060001739459      -8.699683737033785E-002
 -0.267730895531323      -8.400201771088908E-002 -0.901886051145913     
  0.816888932691987        1.14456946143443      -0.265107560150921     
 -0.163676580417800       0.133437676205706       0.311936555526576     
 -0.213827107008486      -0.524635589993360      -0.241020737347713     
 -0.224101816088366      -0.676030783621711       0.307823594200879     
  -1.11098474974345      -0.407510808661349       0.686603394730050     
 -0.196663447214048       0.396806706359207       1.261891123340342E-002
  0.423737801199600      -0.751348224674896       0.416490709361359     
  0.693214332996395      -0.521556061383950      -0.351392325198296     
 -0.944388187814938       0.825778693902357      -0.427315040343734     
 -0.369157098573674       -1.39863185602954      -2.988645859713095E-002
   1.08655651386068       -1.39864295645248      -0.622420988762053     
  0.311423648109487       0.832182621808382       0.218979489704390     
  6.090839606411094E-002  0.163742905180712       0.534744343782376     
 -0.975902566731895       0.390041204581193      -9.088810326931415E-002
  5.303966959567694E-002  0.672391766691789      -0.309739528844598     
 -0.289230899152671      -0.579783982284199       0.401900688434766     
  0.276886803727695      -0.193816199998579       0.765870847334997     
 -0.319101424721627      -0.434385469017666      -0.342685722869546     
  -1.39918786749843        1.18935525289318       0.305260197073831     
  7.824979240852785E-002 -0.534030529562792      -3.879039272727346E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.30843771156129       -6.18565534357325       -14.8875625052504     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.51335625056162        13.2197888896105       -5.90657683722221     
**************************************************
     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
--------------------------------------------------
  4.136558295781546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81242876024206      -6.399970298441453E-002  0.105682043005328     
  4.895814841432366E-002   7.76855370463167       8.323288299711670E-003
 -4.144739100061592E-002 -4.514334744788900E-002   7.97777321085495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.217628196711395        3.79170591612322        1.48212313725269     
   4.37252681829030        3.86118827531821        1.59426184684456     
  0.231958620500548        7.71288026279167        1.15128423375946     
  0.522973448496970        3.87106358304956        5.47043977132337     
   4.06022684579085       2.643514191605971E-003   1.21598865835871     
   4.43923803044553        3.66499367207158        5.36899984270018     
  0.222259476727384       1.536692040580115E-002   5.11907165243182     
   4.20470173022746        7.62675380327361        5.10133886062586     
   2.31451412322864        5.71797894280140        3.30703572504833     
   6.28253683496952        5.76713177006010        3.33949253121404     
   2.29867296821516        1.80492759476413        3.23688542788078     
   6.19642765437771        1.85811996028135        3.39308680059178     
   2.39840864948836        5.75289863608206        7.30424126661274     
   6.24913597197760        5.76781264328800        7.33004925178187     
   2.31320666377489        1.84372362070053        7.44328173446584     
   6.16156795034368        1.91724744135495        7.44437498763344     
   2.14475172542772        6.19189625247091        1.25698152694778     
   2.62129284521556        3.72865244100524        3.09548295775574     
  0.416179589232401        5.45252873894296        3.32070224070572     
   6.35089593399618        5.63823751124514        1.30947965463464     
   5.96129414684163        3.74160957947280        3.44759245849900     
   4.31921345298427        6.17303985052362        3.16218922020594     
   2.09956782925105        1.49655605061567        1.31219980828639     
   1.92328653386300        7.64163407582473        3.53144457514059     
  0.356672213344671        2.16836790477443        3.49220082828527     
   6.35050837488510        1.97247378894700        1.42580173231714     
   6.70078337447167        7.68902862192191        3.22694413354494     
   4.22818099271925        1.46400461510213        3.20303620361116     
   2.53866632470691        5.33974069079576        5.31167435295832     
   1.71247108833805        3.71742984995129        7.61712143766570     
  0.395164916467367        6.03657374693239        6.99778275367586     
   6.15522844555192        5.81898916556124        5.28456578669774     
   6.53141316834604        3.70229398196254        7.14319873881842     
   4.30504690674262        5.31026729118531        7.41172619725963     
   2.45649561710372        1.98301873523805        5.16616189390120     
   2.87173499565173      -3.028584833626872E-002   7.03345126079596     
  0.359193975718848        1.59307456249142        7.20775867438478     
   6.04329072591904        1.73687644020200        5.33819778357382     
   5.78571390013237       4.382811320561305E-002   7.45448746187130     
   4.21246623969282        2.29458002516165        7.76928142564304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.191711268919     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13732355403618      -3.449745214770399E-002 -0.384991124891464     
 -0.277555926485985      -2.669669241112322E-002  -1.43782628895121     
  0.279113392799767       7.738858214402904E-002 -6.855896721298320E-002
  9.973067868571529E-002 -0.732728387792000      -0.419012288755221     
  0.757988197634351      -6.611744483231481E-003 -0.142578448541795     
 -0.617407503054850       0.169877816432659       0.646562029696367     
 -4.854389953582871E-002  0.633180930538084       0.714656911366757     
  0.180737014893744       0.186068491794284       0.567664784536488     
  1.309679612056754E-002  0.122921411346901      -0.411781148746661     
  0.131810191128400       0.170694934917385       2.288247542410906E-002
 -0.548561688431983      -3.807010153850934E-002  0.974785605750222     
  0.386881604256106       -1.18757770945886      -9.555010889317940E-002
 -0.477437605356327      -0.378541860128147      -1.069438200649566E-002
 -0.826536323818863      -0.613947698675034      -0.702229842681572     
  -1.00303541255859       0.232481236222261       -1.43740913090188     
  0.278839646541516       -1.17815777914824      -0.629314086586628     
  0.616173351414259      -0.642305149947337      -1.350563715142743E-002
 -9.516747555308343E-003  0.897438945966626      -0.332836688995199     
 -0.360322227709294      -0.252620836157248       0.485536448082079     
  0.300269891814425      -0.310028618659835       0.519329285743935     
 -0.354373215599606        1.26884278122587      -0.240088874623774     
 -0.333007880049879      -0.932673297141984      -0.190556678560342     
  0.100946050241387       0.298747422603382       0.393556295540075     
  0.849141765207290      -5.818316439481994E-002  0.101319170693298     
 -0.379559771844951       0.589537855279169      -0.233166771262893     
  0.382458242112496       0.365299351164768       0.194438509211130     
 -0.534531268474540      -0.314592236368237       0.353633839761618     
  0.515842468878649       0.221104806012514      -0.204436471388902     
 -2.203318167844962E-002  0.387350501999615      -0.125078134430683     
   1.21247427380094       0.876350216040498      -0.169063620171847     
  0.159153612437672       0.545740592061636       0.146518634990334     
 -0.226017512703708       0.369190311754118       0.294713481644782     
 -0.240423888344935        1.55593405680138       0.239630301611881     
 -0.336993929795414       0.307072914460185       0.483667174167001     
  0.422529778485839       0.557827508364172        1.41426450244881     
 -0.946702691649616      -0.539678392750700       0.261097487391099     
 -0.360288246949162      -0.892351094942919      -0.464917899868172     
 -0.390351655889068      -0.302444782608815       0.175596421347435     
  0.508279200022488       -1.38352734708718       0.231347210427468     
 -3.964804312970047E-002 -1.735227003643556E-002 -0.508186575037773     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.0456907319865       -21.1010857313036       -40.1280164185808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.86747049847791        8.88514397781092       -9.37099378170658     
**************************************************
     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
--------------------------------------------------
  4.136558295781546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85788201073172      -0.107976503236027       0.104057911683889     
  4.781757272367246E-002   7.73576868926005       0.189300170078291     
 -4.095959543818288E-002 -4.461205406541655E-002   7.88388256354303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.538558476749962        3.84245603249707        1.57530519676771     
   4.46261742632209        3.80552315083681        1.36051280408461     
  0.227517370541938       0.129175892898203        1.21824429912097     
  0.351014728652319        3.77950079084019        5.17015349580767     
   4.21705706306185      -5.981522404593076E-002   1.25699809733363     
   4.21134681782850        3.89757847349369        5.37901374523069     
 -2.485674229305832E-004 -7.854952288430727E-003   5.15286850920534     
   4.02423423736186      -4.062993685866978E-003   5.12418462267546     
   2.24876709365046        5.73251048928603        3.35290503535738     
   6.09568816106912        5.67501469194052        3.44784326425949     
   2.31526676038419        1.82596547913476        3.42845842830528     
   6.20098596087003        1.84870555868785        3.34340792666586     
   2.21459527864339        5.71718700057345        7.37165624093464     
   6.29220038036140        5.76571819612386        7.32948679773078     
   2.27802502363950        1.86054229172500        7.33193897794260     
   6.24293502172051        1.84915361310984        7.27677507122692     
   2.21579024569484        6.18311060791709        1.39983010776552     
   2.61361953465409        3.80734949907150        3.11900329269181     
  0.287435995916134        5.58399836728938        3.29260236902166     
   6.40596776070095        5.34972609507065        1.50173196555661     
   6.00521028499952        3.74304642584265        3.70389168923669     
   4.23208933863569        6.08006806708555        3.36072632486807     
   1.90683518699082        1.85721754818003        1.50238312249308     
   1.92201073993012        7.65078916776518        3.72093084712324     
  0.410625231258506        2.13965496368125        3.52477398159024     
   6.38191994102823        2.21528198490500        1.41369919811209     
   6.50807071376981      -6.275003711880926E-002   2.92964931747562     
   4.27460130081040        1.61624056182980        3.16612755703670     
   2.48915640017779        5.42523407202619        5.30000539626950     
   2.54124168553919        3.74053355118406        7.72715556499059     
  0.230034922910436        5.74591902331132        7.10282534702551     
   5.98938072924975        6.23816731701724        5.40667726833719     
   6.09920719986898        3.87515171233623        6.84098236395638     
   4.19046398395432        5.85255765235841        7.51591684012815     
   2.48213372669446        2.31388703426056        5.38956023031030     
   2.17916417104068       6.290252940976136E-002   6.79452737970525     
  0.262024841806596        1.98725836579955        7.07861421833602     
   6.02512374777506        1.48805400280324        5.28376408155784     
   6.08364175740113      -7.686719238433000E-002   7.65922961634542     
   4.26885928671354        1.83546630123809        7.54808975030299     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.963741398846     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.233951530194184       0.573367810337839       -1.03214921632956     
 -0.120275055356188      -0.238709669694980      -0.184333693289544     
  0.494255816556017      -0.601788598619407      -7.586199979656552E-002
 -0.346426664620665       0.279218857399339        1.25841684224908     
  0.112756410331850       0.120636867694521      -0.419718633065201     
  0.583643874942475      -0.305031089275399       0.275665269874851     
  0.983255671153006       0.346390553407006      -0.289695679434772     
 -0.153621589944447      -0.290376156825713       0.728202538694435     
  0.737180642869410       0.785929938977336       0.260564913548026     
   1.66518737732507       0.837341195541756      -0.734553027530575     
 -0.220735777898410       0.940679949774291      -0.994026696959941     
 -1.034322949084907E-002 -0.204399130987836       0.274170180642418     
  0.755298446631147       0.872192245841101      -0.750637672776901     
  -2.02616484579668      -0.469342371998223       0.837431799358292     
  0.216806448798815        1.02582037138443      -0.106360506145706     
  -1.24659145402224       0.423066597594633       0.221118928991048     
 -0.493923664088063      -0.318195810780303       0.127872760483840     
 -0.338635558349484       0.345303908175555      -3.860734918636244E-002
  0.180949181831348      -0.766866506897772        1.30821139147563     
 -0.666868461157187       5.122543911535874E-002 -0.432950673578348     
 -7.834864071862030E-002  0.538729800529834      -3.101346795238471E-002
 -0.215434429141253      -0.241607694792193      -0.440704952242850     
  0.856975054458982       -1.52077847581532       -1.12170297645258     
  0.413169102949698       0.380686854351271       0.306176821944053     
  -1.25766531699415       0.286466929632035       0.287360145734127     
  0.476801441552062       0.105991949152989      -8.180257093429388E-002
 -0.738773551328019      -0.115244170189207       0.749423717345984     
 -0.458168740348029      -0.463814715372190      -5.176433419373044E-002
  -1.18673257767004       0.378627613616816       0.761854567709014     
  -1.16236570193377       0.895032001320485      -2.856837538530431E-002
   1.88553056591539       4.679567892047271E-002  0.163535142292679     
  0.342635200349228      -0.705971258305188      -0.226514668399942     
  0.284893250715282      -0.757632630442058       3.539710367048857E-002
  9.981096883744509E-002 -0.321118070061722      -0.124135993128540     
 -0.330408753409111      -0.783067212832294      -0.476421086969686     
 -0.313103892987378       -1.07235603045022       0.245445759503167     
  0.378047292225079       8.622318569853812E-002 -0.432772923307207     
  0.122721446647359      -1.794692824337667E-003  9.931010150563913E-002
   1.08211192103963       6.207693411595957E-002 -3.473276347201399E-002
 -7.891877591505676E-002 -0.212289438858569       0.172049844118073     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.4011615900887       -3.64036480430416       -29.8853237854951     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.11679569993136       -4.99430286958047       -8.76201945383011     
**************************************************
     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
--------------------------------------------------
  4.136558295781546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83044371620588      -0.333383021650245       2.556313671420681E-002
  4.870653318424958E-002   7.77525494292200       6.528126039626984E-002
 -4.067100899661208E-002 -4.429773372608728E-002   7.82833558874449     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.441609853404827        4.54798760805321       0.336003079538279     
   4.34126544211367        4.33155186334717       0.385828224042005     
  0.415803255426732       0.619399353966235       0.185173468259998     
  0.109723301255730        4.81666315973226        4.22943476911220     
   4.34359320473559       0.579681293662736       0.354792193711556     
   4.11874338198103        4.70574623491210        4.12235906657548     
  8.715188864401555E-002  0.854261815656862        4.20294669701393     
   3.99343993115647       0.752902824613092        4.13355388302604     
   2.30691314612120        6.51266791995975        2.26656295396467     
   6.26070891339980        6.31259354144314        2.21825462081011     
   2.19236952946171        2.70281913536395        2.39700357166503     
   6.16632218406005        2.43065720214818        2.27268157995895     
   2.31918856484022        6.67869037601331        6.18713423385667     
   6.06628169020524        6.36757781709547        6.20912678230825     
   2.20862819405009        2.69099279176045        6.22238968968339     
   6.07436222272602        2.50343515997696        6.15435754962819     
   2.33303991279676        6.92709194970030       0.276315257276559     
   2.60115965783194        4.66539167325487        1.94196674051001     
  0.266859431227428        6.26040346583479        1.92594853132577     
   5.98890205354141        6.18130441348338       0.366002210883066     
   5.92769528825093        4.28005055721328        2.57125954579725     
   4.22804301372395        6.58703674835115        2.58890651437924     
   1.95755475888277        2.42004041239859       0.303331272687917     
   1.85772007523075       0.667650934984116        2.59488554306935     
  0.294736740540903        3.05109117461287        2.43806094876947     
   6.24160234029566        2.63126671707473       0.403728352006913     
   6.58437537438675       0.518550067641778        2.04265917743098     
   4.08235851345212        1.97583168135146        2.06729508653823     
   2.00978548859910        6.17679804363870        4.28834689340906     
   2.34599473541672        4.55095531409837        6.62347326924104     
  0.198559494831966        6.54296327737031        6.37747859118570     
   6.42116343869683        6.36679481133582        4.13550477637181     
   5.73820618556677        4.43884572996466        5.89915753087970     
   4.21163867607443        6.87656886489218        5.88150513759974     
   2.36195404094334        2.90051432252174        4.33093009712667     
   2.02425630888904       0.764195590640111        5.69481435998237     
  0.217302126755234        3.04802416888945        5.85455580871177     
   5.97012391715559        2.18293663812191        4.23231993104964     
   6.35039708152226       0.578859757561674        6.38086352357837     
   4.10323796944412        2.33707013202743        6.49980013624936     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.191970396540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.164295176530765      -7.413865060293791E-002 -0.373316144413040     
 -0.148910841070857      -0.391330806323915      -0.966102686415238     
 -0.836946057149359       0.433629264836237       0.641174611290607     
 -0.140511430579831      -0.727986148520946       0.209569620141898     
  0.593516381682270      -0.358434110991324       -1.09420817439653     
 -1.674013672139151E-002  8.967074886955638E-002   1.05596530288437     
  0.111658410701185       0.465000037846048       0.166419172136338     
 -0.517354268021715       0.135425271550845       0.372199929695733     
  -1.43684513143119       0.974653102066386       0.208738456303882     
 -0.751241520138964       0.607584961696362        1.01724150630590     
 -0.279353207427893       -1.29463934808845      -0.846926473725331     
  0.195924926836772      -0.745344206771025       0.604373783925806     
 -0.864831991290381       -1.71764435006711      -0.348828806042605     
  0.786437153553294       0.167757346040812      -9.634823090357905E-002
 -0.489384460338831      -0.322386004947094      -0.533523220094079     
  8.594934191417067E-002 -0.719521480008704       0.413368107941463     
   1.12188185225817       0.194553935687990       0.460260478393130     
 -0.389676135210921       -1.24788516141304       0.384779752383132     
   1.18427076792237       5.880167575034577E-002  0.331005971240457     
 -0.751274746266207      -0.280452445143712      -0.952829513377715     
 -0.745593123717993       0.962622227201128      -0.725090146518375     
  0.263834326839545       0.903321761648432      -0.360671662468092     
  0.113029323015104       0.205896272280315       0.464861370896609     
  0.309099918772039      -5.773839371616969E-002 -0.204944939890980     
  0.214237894773870       0.406210874303628       2.037645240850044E-002
  0.282164042482823       0.758935849876584       -1.03555269569945     
 -0.631996484379432      -0.685217992445721       4.749118682601592E-002
  0.297208537538040        1.93182057500530       0.491877138267611     
  0.653072844947973       0.267292384194818      -0.674666527614819     
  0.693684745799864       0.927434083704951       8.518528011510017E-002
  0.353879334921224      -0.524303455248912      -0.189403070151464     
 -5.048787162572266E-002  0.681887117591266       0.757829515233513     
  0.152437243724087       0.418859633573583       0.322949385664808     
 -0.140122907313785       -1.29764602182693       0.758572270665002     
   1.01079514139491       0.608487329601354       -1.54124718831226     
 -0.369074038316035       0.117969078568568       0.528798088757576     
 -0.577423055975621      -0.139183934659564       0.787260139396299     
 -0.308816418601116      -0.117539614484755      -0.507645215803742     
 -0.130047962674461      -0.456623885541567       0.184247534489968     
  0.991602137917247      -0.171832593740071       0.144259391290538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7466282962310        14.7563947745429        7.08367675071421     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6978331043763        3.27809500372118        3.93050697418426     
**************************************************
     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
--------------------------------------------------
  4.134923546783095E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84230359716205      -0.146015264541513       6.216457986516116E-002
  4.950846110787092E-002   7.84857345706678      -5.103087828702765E-004
 -3.993201960069481E-002 -4.349284699535048E-002   7.68609527729568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.391581060718151        4.78688188309221        7.65986044688084     
   4.24476705782559        4.80050015908215        7.69289463697577     
  0.427036493893744       0.803943884963114        7.65395942884213     
  0.371751139480883        5.01379702060989        3.69088763826728     
   4.54170223125653       0.904813540271691        7.69929891286401     
   4.30311781871649        4.87279148047927        3.79280716155849     
  0.351647530565486        1.21650719246421        3.87132239565144     
   4.09003360986425       0.864301868989946        3.97572910807407     
   2.38075788404031        6.90200601711738        1.90486235612192     
   6.25362502725759        6.83607475774639        2.09427861551832     
   2.33907786025141        2.90115578788074        1.95977760823080     
   6.32947225531934        2.87541814140207        1.98235886830600     
   2.35636432326440        6.84440179885849        5.74331890740129     
   6.35555072307411        6.72364903804039        5.84857664375635     
   2.31904540309417        2.91347420150993        5.86364172440629     
   6.15782680635053        2.84845615983780        5.72192844434896     
   2.73451045558226        7.04309714659891       0.112391362375745     
   2.40344664378982        4.87600016034025        1.78551119829009     
  0.384561363228522        6.69998479260442        1.67433904581937     
   6.01167769539302        6.55340785307724       5.983284581769407E-002
   6.22283414684929        4.83820445299792        2.41894336704878     
   4.43365578139841        7.02492700154501        2.29775357772683     
   1.89593479604880        2.83007849084476       0.189910317725205     
   2.23950702167395       0.971121312099654        2.21496789029207     
  0.352628040623996        3.04851408336986        2.34471718592506     
   6.40415090103863        3.35815506598900       7.304732639154859E-002
   6.43402542650809       0.928568662067641        1.71011058913747     
   4.25638832296397        2.72017315102883        1.56115572270072     
   2.05770525822939        6.78896968806893        3.90507744937230     
   2.59187236624091        4.95550035764823        5.89807629443423     
  0.355380623233442        6.71544278232213        6.00161468166695     
   6.63135295710620        7.16350596891361        3.87770984499740     
   6.33827948552282        4.73343042709971        5.46437212633012     
   4.36013649638581        6.97310666820145        5.49604046084612     
   2.79487589956841        2.99919322021755        3.86662078449164     
   2.04590989676826       0.945827408821971        5.65874775668833     
  0.454711488773302        3.07883871178970        5.34281181523429     
   6.00484285050937        2.57842932457386        3.89638437102071     
   6.59323046186333        1.10809954539560        6.22199906675147     
   4.20031451879949        2.73180212717824        6.19291677994968     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.543023117221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.134067099972205       0.665982035366036      -2.558323360909475E-002
  0.348575637060601      -0.488584193384175       0.179146975822788     
  0.531209209708189      -0.171461855264650       0.797051894928641     
  1.356080559375362E-002  0.227556794177256       0.941697066802084     
 -0.353644544584425      -0.214277181795006       0.929270738427977     
 -0.105154280336693       0.107029202240890       0.651620232263844     
 -0.101650465973221      -0.603259470081531      -2.054887814981654E-004
  0.292324394228101       0.889509615692495       -1.02881144975200     
 -0.131284447211341      -0.145816039997929        1.48156017289345     
   1.62881995111930       4.201108787527517E-002  -1.63908281647913     
  0.132109001405867      -3.047260238751440E-002   1.09655302204462     
  -1.21952373819038      -0.309607477738981       2.189424467799290E-002
 -0.213431730610007       0.149810947052052        1.07083257775269     
 -0.578372482846070       0.120534591273252      -0.775178755955472     
 -0.258646786151957       0.248144534027120      -0.818225476355053     
   1.16787444554445        1.24255123764411       0.955867699549384     
  2.988484974679499E-002  0.142267966752840       -1.42104885096814     
  0.688536536624301       0.388166504938713       0.154263204990187     
  0.208404365151985       6.661358183436587E-002 -0.607966607717522     
 -2.333191244835582E-002  4.642807105096940E-002 -0.234728804374408     
 -0.562049358828612       0.112460891040063      -0.369803038992746     
  -1.58491932998623      -0.644601930971833      -4.725676407589960E-002
 -0.248709817944556      -9.427794483150820E-002  -2.66453606920510     
 -0.332302665863002      -8.287771486034538E-002 -0.371973431781601     
  0.611276379857030       0.299593931016792      -0.611947375738170     
  0.130418817462552      -0.286016265541743       0.167801843421465     
  0.154022695154385       0.148925946043162      -0.494143463008988     
  0.670732484472745       0.667214679552123       0.172771863167242     
  0.458943538419039      -0.344625072397783      -0.943110920028060     
 -0.164257648864217       -1.02183579639679       0.364772646083297     
  0.893357818371324      -0.405260729643286       0.588256714873779     
 -0.448197502492714      -0.289568729412710        1.74584821057276     
 -0.799929228617509       0.896849088381979       2.736041766848465E-002
  0.242708807472394      -0.220850427372839       0.375464345813236     
 -0.113242839074613       0.295787011946447       0.584651479742549     
  0.712768080475243       0.203144471330893       0.224215624699160     
 -2.335723889990337E-002  0.912109901499336       0.582584010695167     
  -1.02601757538253      -0.561941850038734      -0.499248427106236     
  -1.00895454763748       -1.75819946408680      -0.193476769572755     
  0.516979519349753      -0.208019648596704      -0.374382629229669     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.5754053417076        6.23519324290984        24.8338564927879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.64930837913241        9.21817405033945        6.56292895819616     
**************************************************
     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
--------------------------------------------------
  4.134923546783095E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92631849705296       3.108470866588927E-002  0.206255750906160     
  4.916936682232573E-002   7.88995527290181       0.115798600060482     
 -3.999810409792194E-002 -4.356482439467559E-002   7.69881518845774     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.449426166863207        4.92289001857835        7.62859580158970     
   4.50167027773160        4.65140483359899       0.193056082826758     
  0.535203287231820       0.941099454188420       3.541211864022861E-002
  0.266333234543243        5.00488166760043        3.88947901506956     
   4.42051098462722       0.823031352393416        7.76067171339279     
   4.25415105769884        5.04700505898239        4.16711417918420     
  0.303487308646258        1.09830308132409        3.90310324913754     
   4.25929712930770        1.17443254031325        3.87974330973337     
   2.29894416437228        6.88048426448288        1.99258355642187     
   6.30465988416260        6.97154426148772        2.27259738489227     
   2.48395309687015        2.95495615937426        2.04952240373376     
   6.41591571137378        2.98682179101202        2.10252803099156     
   2.43040744221912        6.92935721978475        5.82859859525882     
   6.39097112273510        6.90408469515548        6.03943000251678     
   2.40373698502419        2.93003309811704        5.88308986496040     
   6.45950936962446        2.92064437553968        5.99188280947895     
   2.47198077532580        7.48307981919693        7.69673262176381     
   2.69776776938566        5.07454930543793        1.58018934670648     
  0.339601659305725        6.54430608892561        1.72703865850743     
   6.03252501552439        6.83823054640947       0.287433418161352     
   6.00199477847155        4.90224664385043        2.19407368370380     
   4.41742218494784        7.10804994639700        2.52352955521311     
   2.29214427630925        2.62114711550558        7.79032020791433     
   2.10611384651760       0.973434868236351        2.31447973820475     
  0.508428965250777        3.32575959911550        2.21297544814184     
   6.54713530516277        3.13408591530460        7.83177166206642     
   6.79468677714327        1.09163585385353        1.96857458336291     
   4.35418563414909        2.71777836204410        1.90474574909763     
   2.02448201879212        6.52288322152127        3.79434532373004     
   2.59224970705525        4.81051890209830        6.11801303559857     
  0.401716594218718        6.71856382709406        6.09168939757622     
   6.71405731289074        7.09480555635153        4.21927722450001     
   6.26724669727017        4.96028200458710        5.68233426885824     
   4.34201915232221        7.05236696242987        5.69529184046843     
   2.61289449647206        3.27207015744964        3.89773177085161     
   2.37764232288042       0.892600643412429        5.33451460243588     
  0.473915138683311        3.19266683452555        5.73922860149921     
   6.28813335306627        2.65826796788462        4.08243292078679     
   6.49637515362190        1.03046445283107        6.29135436170709     
   4.39157109250728        2.54318755844036        6.16323709494204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.267003065092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.418366666030873      -0.625430650425707        1.00251808788622     
  0.171932136543261       0.527390088976057      -0.145538632386012     
 -0.523056454492028       0.224440219829796      -2.733490197798559E-002
 -6.687362523647412E-002 -0.496234891683801      -0.504994393189524     
  7.370375275709687E-002  0.108676789039389       0.244527341365225     
  0.301416502704427       0.671321298350326      -0.915179422598876     
  0.336053768412606      -7.548752435876613E-002 -8.369265357500499E-002
  0.107845039976622      -0.721371322081642       0.342702517126127     
  0.964776124708632       0.793919081405030       0.311261190324774     
  0.871688326819185      -0.724383683146440       -1.06268363738821     
  -1.67100449732897       0.356642825953140       -1.20676612453331     
  0.279782124707413       0.296148876373309       0.237428735304698     
 -0.548797569027669      -0.104705962255259      -5.821085680546356E-002
 -0.487347671729121       0.374276374451799       0.641875386258060     
  0.282988909138000      -0.981058673455811      -0.104541405982870     
  -1.13001021651294       6.366355409244061E-002 -0.336221940294297     
  0.242658132783647       -1.27971936043459        1.03072326425536     
 -0.213702333730485      -0.790143418488383      -5.712172578483399E-002
 -1.193100755615329E-002  0.368387318302749      -0.249860747989590     
  5.435693176698248E-003 -0.558351111222462      -0.394525216177460     
  2.799099810057746E-002  0.217816219661504       0.993878605144111     
 -0.472041838177469       0.448416720225410       3.481925887263335E-002
 -0.468645326344988      -3.174825694208649E-002 -0.141237181451684     
  8.406877024752255E-002  0.110411502913999      -0.438537066487750     
 -0.308583865024672      -0.298915505798974      -0.412521483531391     
  0.140848784441545       0.503623637681688        1.54078779710070     
 -0.604163743674912      -0.729365918388001       0.204256174044601     
   1.18949601243678      -0.417247449602103      -0.317502969415806     
  0.610474271415040      -3.447596447136739E-002   1.48746888759465     
  0.266860165274097        1.52886520503605       0.358943435752313     
  0.538962951605548       0.260925165139100       5.645402620265793E-002
 -0.191406403458479       0.439160135305397       -1.32277380891784     
 -0.550580475335389      -0.609061057514863       0.464831301789612     
  0.538297085806288      -0.227593050232085      -0.237692003562302     
  0.341233392976872      -0.101079038620059        1.13238842566960     
  -1.20328670951413       0.986747527349750       0.127059001351467     
 -6.084601779898925E-002 -0.286956382663562      -0.536016744741373     
 -0.214077100925706       0.471015544595731      -0.604541743596364     
  0.779032063627960       -1.01200216332657      -0.331492898922462     
  0.151818645755333        1.35593244043031      -0.724810840948789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4705428093318       -24.1911675359535       -11.6666455495503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.9981116491490        3.40167061132468       -14.6685509574738     
**************************************************
     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
--------------------------------------------------
  4.134923546783095E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85221578365406      -0.266646717478225       8.900552297598444E-002
  4.975237678951429E-002   7.88004310246109      -9.312638575750737E-003
 -4.058726577852401E-002 -4.420652293795634E-002   7.81221673575837     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.537987900361847        4.65015419644480        7.76453890209204     
   4.40798939822103        4.66493305675118        7.68378636515850     
  0.499587419087221       0.699681230421419        7.78068630453460     
  0.287542998401349        4.84109770380711        3.98477675611640     
   4.44815433309669       0.766088606831786       5.358369162041873E-002
   4.27155357949848        4.75640732831250        3.86893913320512     
  0.227282478337608        1.01411259621492        3.85638535695814     
   4.21947413639417       0.975810923775820        3.99012279964281     
   2.43248977805101        6.69554094281101        1.94105982429676     
   6.38312650576787        6.63966006587822        1.95598291987428     
   2.44266773058932        2.81419566368539        1.88751303369405     
   6.26642360665599        2.73220995889391        1.99677079848935     
   2.37291110814267        6.70443518937896        5.89203797532565     
   6.25902971759769        6.62358205511450        5.83531167997575     
   2.34323422216815        2.77503312558120        5.83837075420056     
   6.32580148208689        2.67808104124736        6.01339563327624     
   2.56129943310852        7.05418453216996        7.72121140994991     
   2.69075657301291        4.76910106304918        1.38830119187640     
  0.558532556907481        6.43675398473696        1.70505246143923     
   6.05650257022760        6.63053267177884       6.173815801317863E-002
   5.98262811475016        4.73357075422971        2.20776234549725     
   4.21109210042004        7.31942302920533        2.25865422818163     
   2.21495869762482        2.52216385398751        7.74554210399646     
   1.95406232197476       0.873690747650233        2.06894137137776     
  0.373095773267919        3.18665643603403        2.16078641855432     
   6.54630315211118        2.99620566885411       0.125979853646221     
   6.49494169213082       0.641280742080878        1.78353337816345     
   4.36289339574713        2.41082687425654        1.86050370646550     
   2.25589207616596        6.29568288489628        3.88001221896198     
   2.55000347339724        4.60582407763459        6.09475534883142     
  0.340055068937532        6.40659412432644        6.12748237999772     
   6.61177241061062        6.84436537087156        3.91960061579081     
   5.89607842666210        4.67768855749015        5.68868333109687     
   4.33757334430327        6.89803942508099        5.58804071831128     
   2.58953655693493        3.11914723260961        3.81697421027175     
   2.12577730201319       0.705655264208251        5.54729094729202     
  0.410967448965014        3.09956025143353        5.64815315044421     
   6.24778414073663        2.45668142125070        4.09462990231786     
   6.59007084005155       0.675793414998756        6.24762322897690     
   4.41163265382698        2.57103024125004        6.10193004257728     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.477173814848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.811807665280757       0.545341597861271       0.898636025866993     
  0.343666767074363      -0.185512975067310      -0.138294119394972     
 -0.126790997321903      -0.323696082126719       0.222835155764579     
  0.193236481300392       0.364758703659629      -0.876913068251122     
  0.197841117849115      -0.296734671599091       0.218042519212090     
 -0.274284776973302        1.21384172858054       0.569851484595226     
  0.792431039510878       0.492301127010685      -9.589433492277551E-002
 -0.252766520635974      -0.684773281452483      -0.157127401893839     
 -0.456935614429495        1.10908360564742      -0.541723577489244     
 -0.659627437192568       9.638611613456810E-002  0.738749159678628     
 -0.955922498509250      -0.132034992619851      -0.204637506814498     
  0.944658149725494      -0.185970272372912       0.339687783838502     
  0.146325252365634      -0.614979501701567       -1.53797275949838     
  0.647073346596760       2.577918843164596E-002  0.933875628578411     
  0.373329135393462      -0.604488228963190       8.640794661154798E-003
 -0.146438529386590      -0.237936600753433      -0.525814257240797     
  0.350658085934519      -0.195330882784939        1.12791834892362     
  0.124174120970304      -0.291508552823700        1.12031666254160     
  -1.24529224889627       4.750890300778690E-002 -0.171703256690179     
 -0.555424201805657       -1.04040062808921      -0.660783192850614     
 -5.030317652324716E-002 -0.293969154336706      -0.113781564307715     
   1.05063061300198       -1.34799288745970      -0.444750721945501     
 -0.342625136914164      -0.532002090541314       6.802816541094660E-002
 -8.436643054811979E-002  0.336795174243014       0.674537589091552     
  0.407583571270824       0.116690853528167       5.127760962184925E-002
 -0.672808407794966      -0.278687800616361      -0.458145306343223     
  0.916016987592402        1.07384613889991       9.779253059548644E-002
 -0.158622447918796       0.515547255429802       5.682904536450698E-002
 -0.271435201527643      -0.310697210244646       0.192912996522140     
  0.197483166019977        1.71807439792992       0.197798489132072     
  0.501033154463362       0.409397040702198      -0.404927234437139     
 -0.106704494734807      -0.511948752019533       0.196196172053694     
  0.589602606599598      -0.123543112921380      -0.383677366312515     
 -0.100981636342492       0.256739709337789       0.177994938801333     
 -5.920520743559456E-002 -0.747484018074476       0.571404788466856     
 -0.355408624830203        1.17893248340724      -0.420127004696666     
  4.440939577169312E-002 -0.112619018631043       0.302753471732131     
 -0.687875722602675      -0.136828289686107       -1.35241307521448     
 -0.266824363763039       0.414686082037214      -0.381476547820329     
 -0.792234946206252      -0.717308285758624       0.112668539889939     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2138096408669       -27.1663370654661       -37.8992352258822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.6843964988485        14.8427495751030        2.80842734426654     
**************************************************
     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
--------------------------------------------------
  4.134923546783095E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84416697725390      -0.307661966258165       0.118852690925807     
  4.967240394197112E-002   7.89508510823439       2.457562613281580E-002
 -4.053794065979063E-002 -4.415279938819480E-002   7.80272266143072     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.501795946482228        4.66157729920017        7.74181420464081     
   4.37981868022889        4.62604130729626        7.68247805498221     
  0.514683811142912       0.678966430280189        7.76753395544570     
  0.297911396232896        4.84230286443474        4.01610266766769     
   4.45613953431612       0.815517246350924       0.124395382145443     
   4.28314178583943        4.70779934022766        3.88707986707206     
  0.213251803810572        1.05645183746561        3.83049723315891     
   4.22118366312426       0.957313551342961        3.98359394364356     
   2.41166041679171        6.73933134071695        1.95082781379127     
   6.42654833448319        6.60320772014834        1.99903402872085     
   2.41167416802515        2.76940321538988        1.93531742671964     
   6.29507139969243        2.71591613270164        2.02833208889421     
   2.42491367046701        6.68569877584351        5.84454473765331     
   6.31382859515526        6.61753334725720        5.96882590078593     
   2.23070769799565        2.74345793648291        5.86455018449954     
   6.30011355280677        2.63148479758722        6.13300456924992     
   2.54717257253058        6.98592435047517        7.85378395492824     
   2.57322702831721        4.77220146326547        1.58922793251505     
  0.459489116003860        6.41111378578269        1.68634057787177     
   5.93219540446887        6.45505259712814        7.85779549008594     
   5.90436054923741        4.63852323515450        2.22896928725201     
   4.17977834375576        7.21329396978025        2.27378978505727     
   2.26906298535605        2.51133684105778        7.83374155015250     
   1.94537876076625       0.893937997414468        2.12140276997901     
  0.331134075389297        3.04909867891334        2.15470762571385     
   6.48169329879822        2.91990632695752       0.109749871064409     
   6.59058183752651       0.714835783960770        1.82644479502500     
   4.35561818745348        2.42850960143103        1.86770981959261     
   2.29451168521674        6.23433720580095        4.09601931821436     
   2.60481451542897        4.72240132145986        6.03804122908257     
  0.453735560994931        6.48234421933755        6.12581770598030     
   6.63312770249329        6.82527893601983        3.89600355452206     
   6.02180024618817        4.61965775332119        5.69450589942428     
   4.46557073902324        6.95941340737702        5.78006204748963     
   2.61498994102678        2.93971662614060        3.90675521340172     
   2.16301111685887       0.922814074916319        5.61169474288586     
  0.387937899765899        3.16625800346139        5.65177273296780     
   6.05944709564698        2.49143115820248        4.07381146120541     
   6.55997046076305       0.615099670096526        6.26731763511158     
   4.31004105300111        2.54853654347889        6.15839747464377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.075679879315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.17252246813359       0.597535181139519        1.03098765641300     
 -0.531682499446112      -8.261078327173593E-002  0.300494926495083     
  0.373166882933038      -0.197415790320425       0.340741922858435     
  7.052093527000050E-003  0.666885198309564       -1.14611285848828     
 -0.221592918125623      -0.968917203875344      -0.345926231654933     
 -0.388767502200903       0.474560863617544       0.717255731765744     
  0.323172623184821       0.524400653627842       2.146115994834378E-002
 -0.331181232737333      -0.466669067474546       0.222324851595214     
 -0.763422964380155      -0.187873406892250      -0.104026186583247     
  -1.42131311908886       0.313440972725774       0.278251336611242     
  -1.06782797129374       0.591245993449885       0.223256866132701     
 -0.247231267819039      -0.507792660646338       0.358397650647644     
  0.144602939493687       0.414833130410484        1.57539256889807     
  0.130424564148425      -0.356117539492154      -9.023893179530701E-004
   2.58087631759666        1.16147338457141       0.293321021506545     
 -0.863113475126216       4.580279679644773E-002  -3.10106215598020     
  0.185444530458192       0.303410620795797      -0.601481058818749     
  0.724107067398913      -0.298873440675136       0.241659047523329     
 -0.199184307132510       0.311202248468986       0.108643975404665     
  0.620393500505099      -0.182802674960910       0.891630049467008     
  0.742486948578966       0.605257177005301      -0.376506650234251     
   1.29137579756759      -0.574565205583198       0.133880904067369     
 -0.930453152155173      -0.148883493988200      -0.277846521218934     
  1.531178047453638E-002 -0.768220245858816       0.379827932108231     
  0.992382608233648       0.867784448037813       0.432091634494947     
 -0.139968300942511       7.102808938675720E-002  0.932506803752015     
  1.412762234865893E-002 -0.849260439170230      -0.287835282326860     
 -4.083206105878323E-002  0.239420040385323       0.116269138154322     
 -0.298947990616090       0.623336411616131       -2.27507266096352     
 -3.142328356315222E-002 -0.449368770720946       0.823425052551356     
 -0.304310781565433       0.147911091308501      -0.184661111459800     
  9.370195780854763E-002 -0.486412354960724       0.692005653505255     
  0.238601024559756       0.330523646163950       4.004343163568196E-002
  -1.34791469350474       0.137865650101835      -0.787399740400782     
 -0.239738034255681       0.269381569433541      -0.285403659434512     
 -0.673441929671610       -1.78010519908876      -0.401572788136596     
 -0.601306536539483      -0.496984792932466       0.365806519168178     
  0.474361230961054      -0.259951171331359      -0.347601401940050     
  0.254346128150997       0.731181566480065      -0.130089877650279     
  0.268343218551995      -0.364184038786301       0.136349329387653     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.2991917695994       -32.2250519827494       -19.9762530332141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.4170403668694        8.68055225408759       0.231496266568780     
**************************************************
     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
--------------------------------------------------
  4.134923546783095E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92055627019541       1.106535798658846E-002 -6.451093405206934E-002
  4.975984847174143E-002   7.91661869744478       3.395243364806292E-002
 -4.005755088673792E-002 -4.362957218594813E-002   7.71025747677598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.625376889282775        4.75880087622605       0.132175709540739     
   4.55039295815422        4.73222455089825       3.630747151040903E-002
  0.457794449504454       0.859134617107784        7.68108809365586     
  0.239656362101169        5.01563048611495        3.90397713991995     
   4.51178722105778       0.801855073272427        7.57204060486645     
   4.28063087078868        5.05789353621093        3.93044733615287     
  0.233468283422880        1.18192316406420        3.87375402068885     
   4.15678800239070        1.14516947950884        3.85262536705693     
   2.45926716378918        6.88365765007350        1.99843557546183     
   6.44384972823879        6.89027817155344        1.98831549665778     
   2.37548223444582        2.93852070709149        2.05783678530002     
   6.27116397935452        2.91839284190532        1.88161655768436     
   2.48233984861433        6.86214870232973        5.78999310606628     
   6.45928384971030        6.84369627676244        5.77187210921436     
   2.34221618480908        2.97286134885081        5.82329346417966     
   6.35431578773346        2.91393662102401        5.70903487617224     
   2.63110470825129        7.34856853132990       6.229659319234029E-002
   2.79553961571341        4.96744828591758        1.70984802817073     
  0.271302964884538        6.38054782446508        1.81102395752024     
   5.99435725191098        6.62294272334790        7.62162168278797     
   5.85553872290961        4.90388635421296        2.13460189299649     
   4.35737892363580        7.18324711150341        2.23439229774713     
   2.02341081240552        2.70635580950248       6.180216650895975E-003
   1.95341874904373        1.07672111111072        2.37423376358041     
  0.347968131636358        3.19969464598602        2.32858753220047     
   6.62062414431443        3.19126595727742        7.64702126474257     
   6.55652833797859       0.838343063483166        1.50286130635324     
   4.27893636071653        2.52433414928253        1.58096945665144     
   2.28507131778287        6.45386575316264        3.78802200473190     
   2.62046494129075        4.91457026156138        6.12438386512762     
  0.474074882572343        6.53291199245178        6.01718016151386     
   6.66861488807694        7.11139915787053        3.95809220614397     
   6.06195899540930        4.89968529157225        5.48184374935200     
   4.41181630459355        7.21077261025585        5.45059876765154     
   2.71556529211352        3.18401575055800        3.95729603567778     
   2.13416856075595        1.06203920962884        5.51683685368605     
  0.441613147413588        3.28231423622313        5.34214356329695     
   5.88652381192811        2.69585407897089        3.80516208903887     
   6.74945156532349       0.958723076611815        5.93310312215393     
   4.42458045434595        2.57258831377515        6.03353008713099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.606648461275     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.129461601755216       0.540842100526499      -0.805229969291390     
 -0.221652830690663       0.208142544350043      -0.238196601704389     
  0.328254010518382      -0.647275852126507      -2.955003361038111E-002
  0.221302494971175       0.571660586871990       5.828501888846164E-002
 -4.210061825615215E-002 -0.439708868905825       0.800626056901741     
  9.284264403062549E-002  0.327722838398325      -0.290196269710757     
 -6.563574341596705E-002 -0.101870426026821       0.646393817856208     
 -0.507317842251231      -0.989565613910740      -0.402119548031534     
  0.218195110239935       0.303494912484293      -0.767985734511251     
  -2.59613608212864      -0.140445139708618      -0.274410471921620     
 -0.117392863568652       0.553446841280840      -0.813697272207964     
 -0.213053886838205      -1.276415330950023E-002  0.159548427399871     
  -1.16863929554217       0.631860430936426       2.264216536778584E-002
 -0.875195339942522       6.824354278554705E-002  0.370999296558396     
  0.718246019395163      -0.287270484008738      -0.486594417952008     
 -0.124130182349275       0.540370295075546      -4.737812821703576E-002
 -0.371310828473425      -0.393283790943304      -0.162413595486187     
 -0.540562316650322      -0.976821982836931      -0.418028962447866     
   1.84276041342452       0.433367436472678      -0.511032444248073     
  0.452556094487085      -2.374455115478957E-002  0.604395367263751     
  0.984290395249968      -0.414333924340271      -5.942243306190399E-002
  0.334998158980591       0.305924345928755       1.535795786053632E-002
 -0.107656429698071       0.452138672167245       0.646327570238100     
  0.726331617905282       -1.07799161275628      -0.813913163185669     
 -0.198767578291681       0.138655285510631      -0.463260333453932     
  5.398069896733262E-002 -0.313231818680061       0.441438869752448     
  0.504531024020420        1.19957715136707       0.608382802125764     
  0.465256346285141       0.374693468365284       5.537545360203960E-002
 -0.682294482753849       0.632304410483919        1.57477073772203     
  0.490150880843319      -0.176157227219456       0.368117772791871     
  0.339855502682775      -1.799752142353433E-002  0.529160471176537     
  0.295374665320143       0.104929163294434       -1.71607738838356     
  0.206753289616295      -0.386417569103874       0.280066065554164     
 -0.202716519247017      -0.266163735448423       0.621916433037106     
  3.796132830496347E-002  0.327994874828635      -0.851331374031286     
 -0.329013379462534       -1.05993403454252      -0.168066212308850     
 -0.800610741248961       -1.05817387203352        1.29003485240774     
   1.25591626912250       9.388811028572580E-002 -0.235050706683210     
 -0.216745284280339       0.309574351326231       0.269563453622988     
 -0.314662356430176       0.638767250670458       0.175289949488351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.3973066618219       -17.8099006038735       -6.58210463401607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2747129497885        2.69961924694202        10.3265838577170     
**************************************************
     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
--------------------------------------------------
  4.150917748512861E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93433936094803      -1.414832738952032E-003 -5.112989182148978E-002
  4.980265372809933E-002   7.88331608016479      -1.505569173048869E-002
 -4.038203900160402E-002 -4.398299563091804E-002   7.77271478778034     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.664098217887178        4.78505419967227      -2.558804282102835E-003
   4.55308220176349        4.68549380900976       3.308612298394992E-002
  0.504477068019651       0.912237875946489       1.460402766595438E-003
  0.248439729390515        4.94382007142756        4.00523977235652     
   4.45176775337154       0.797699854777148        7.64643880215633     
   4.25878409051322        5.02113906077489        4.00615449996215     
  0.160268791597975        1.11695583300712        3.88480638727760     
   4.22816544778817        1.20130588881300        3.81132810301391     
   2.51608654936261        6.84670860464704        2.06394786768985     
   6.40031172251262        6.70660496538640        1.85737869202242     
   2.34711208071754        2.98648525394022        1.93000996314306     
   6.37226620634372        2.86904419798844        1.91924218101397     
   2.41903560566218        6.95310127297078        5.83638791853754     
   6.36785407121159        6.80550951545713        5.84089344696186     
   2.41984483724184        2.99757585618614        5.85116942559617     
   6.40910078067548        2.89738780744437        5.85753803858640     
   2.62377509215898        7.24507663309503       5.117244603257859E-002
   2.77927880287850        4.85594403580284        1.64659330627756     
  0.711239184430256        6.41152913175900        1.80014402562443     
   6.11489419223721        6.69316647829483       2.848882191315010E-002
   6.12125999388102        4.83169415739941        2.12269636930268     
   4.46788869009579        7.25588811042600        2.27252901434778     
   2.19406207762345        2.73329702747566       0.129144847350727     
   2.22436589599613       0.859865112513134        2.23202897624794     
  0.395053052966441        3.16237575011570        2.20482344828428     
   6.62273285446717        3.04639260934734       1.861238995144908E-002
   6.85507516830183       0.936321861297171        1.78220098932057     
   4.37689373274119        2.62276776455006        1.73669732524957     
   2.22125701147179        6.54969540350883        4.03956936340412     
   2.74806969364628        4.86869152503765        6.22012018935113     
  0.374749655868099        6.55571664557497        6.23091529329631     
   6.84500539629644        6.95062711953254        3.65234769620913     
   6.19268897070686        4.85787060202600        5.61730542832061     
   4.43985052769825        7.13793559682269        5.66962756285996     
   2.60983579070560        3.30050051908522        3.88589152048964     
   2.16470102605675       0.974235402417938        5.46445363996766     
  0.481759593540035        3.09729113843244        5.86959395440454     
   6.25688636545244        2.72331823173689        3.91511319871600     
   6.64620788935259       0.903944642482440        5.95369403931184     
   4.30789402053396        2.81946640895180        6.15347097776083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.077174670740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.179498207259134       0.388561131065767       0.949983509835798     
 -0.199112358541543       4.510612030704200E-002  0.257883480205856     
  0.603007904574821      -0.457431725755898       0.228051641990944     
  0.521629913223967       0.108454527478255      -0.990162609844198     
 -0.335066920025208       0.168181556249071        1.11039420080748     
  7.853262741215855E-002  0.510878460052998      -0.366500113625797     
   1.49693090112269      -0.645751606884105      -7.607039210429014E-005
 -0.747533934985991      -0.629155400633361      -0.170568222523531     
 -0.352782112929738      -8.327871970646722E-002 -0.651439011382496     
  0.526474424213345        1.27364877586569       0.815301972252124     
  0.996102004115872      -0.808040858742328        1.37443126356461     
  0.375831661792511       0.428456737374120       6.560844240035899E-002
  0.138932034184311      -0.733188540978134        1.16350321805534     
  0.612330743573951       0.392773360154064       0.362488392564036     
 -0.476912716132814      -0.850270527834286       0.199620379597102     
 -0.125957240109406      -7.044498281682485E-002  0.364422246071573     
  0.299079633478334       0.166318616677115      -0.753229947621972     
  0.402902209895022       0.446941409388930       0.407562969137762     
  -1.89209386224676      -0.162237723590932      -0.449483651496384     
  2.586719095951551E-002  5.162204843851961E-002  -1.10882123442317     
 -0.481570369685666       9.006873817608053E-003  7.206980492691366E-002
  0.507782974038979      -0.607994194506330      -0.122005249544802     
 -0.171066048173333      -0.523692461056163       -1.77164099184811     
 -0.705586006614297        1.55827876954825       0.693481122788462     
  0.129700523782478       0.244024823059793       0.288052469057262     
 -0.128645171220638       0.155731457226472      -0.483883564525071     
 -0.908258838054770      -0.297432216086090      -0.566974221047359     
  0.578277953825311      -0.248577953778864      -8.598866783235641E-002
  0.114748136115864      -0.602101470872843      -0.895926842268471     
 -0.520559507441112       0.879179523384724      -0.240275326988863     
  0.193541296521582       0.252354238064458      -0.744496348492755     
 -0.342695166039686      -4.017214355840077E-002   2.32088334724395     
 -0.254553046699564      -0.173622476883231      -0.249610614819529     
 -0.211729272306249       0.245905247095042      -0.706166904478521     
  8.524443967198371E-002 -0.137787976821019       0.525092866969590     
  0.233912572740624       0.231285360243609       0.407776817455936     
 -0.524944959394822       0.322678104574287      -0.905394242722657     
 -0.558516495700433      -2.378873619895878E-002 -3.792794627106903E-002
 -0.344845411725636       0.148096013438744       0.219064680220182     
   1.19039153181366      -0.946094981117690      -0.519534940384759     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.4819129149828       -33.7193971021908       -31.5211233328110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6609035188803        18.3572129361189        18.4668034626239     
**************************************************
     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
--------------------------------------------------
  4.150917748512861E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81870117107854      -0.235532408514624       0.172977660882221     
  4.891908858076641E-002   7.80567091327983       6.126879549413380E-002
 -4.074751460331930E-002 -4.438106150854632E-002   7.84306134987626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.591581202278290        4.74162069409398       0.208786862782821     
   4.48454845153322        4.68776795214159       0.171467814049080     
  0.548742262899342       0.833101050538931       7.805170197570745E-002
  0.267064452689047        4.81059125875803        3.97565766871569     
   4.51214143333094       0.769157382585822       0.269971968180614     
   4.30688595977659        4.98239394683772        4.10832485367104     
  0.446471515633035        1.02547334176800        4.08777525878748     
   4.22264707163576       0.938785864265235        4.24670351520120     
   2.40385472830106        6.76774755460122        2.26396776384902     
   6.45360409614594        6.54270201478246        2.17721791722689     
   2.40123303887821        2.84042702935024        2.17282228651936     
   6.24871786381197        2.59050208791940        2.21451005760042     
   2.46803901190449        6.74940884753058        6.15966733528253     
   6.43470370296518        6.63161835791380        6.05783804389038     
   2.38871907950948        2.92601352600108        6.11422329993628     
   6.38231043753759        2.65258265018684        6.18535503855285     
   2.67763383419108        7.06942881226486       0.317313572755864     
   2.46290556210835        4.84585646820685        1.99891450780378     
  0.505911832820718        6.76995143000120        1.94416230705158     
   6.21033208179668        6.24814024593704       0.446956928735023     
   6.19840804356947        4.57165320816980        2.55118658557281     
   4.28165539877110        6.77531911371625        2.44557557410253     
   2.11900736251812        2.62555294238548       0.192520816109165     
   2.25817601498587       0.854831697569610        2.46346398473843     
  0.507806339485804        3.07192774745889        2.44602294439953     
   6.63809383628339        3.01472131960322       0.293025618430300     
   6.40968975046643       0.729396581762658        1.75745320987616     
   4.34686754245856        2.56314368718327        1.81288355457758     
   2.25361995545128        6.48277666351062        4.12543433755024     
   2.71591737128221        4.80471195616731        6.46297292265913     
  0.439412934255246        6.58160645374617        6.21565887935481     
   6.54652513331893        7.01832091521192        4.15334959440426     
   5.95325186843745        4.70072356492136        5.79308728493198     
   4.50401144763849        6.90993380545391        5.94220303060862     
   2.92191508036159        3.00617410087207        4.07075446212530     
   2.07327898509133        1.04374834746314        5.95923975112628     
  0.471903006892159        3.22116354154851        5.68308689179575     
   6.03084384127591        2.43888666060644        4.20397269075377     
   6.64212134783546       0.737739540097877        6.39251959865426     
   4.32273973160241        2.46851806459159        6.40673492583570     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.296206536834     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.507520171093726       0.567353099706838       0.159408182164607     
  1.943608013061501E-002 -0.704591592602455       0.576761193863258     
  0.232046826354528      -0.150953158219976       0.423210115713232     
  0.159806631590023       0.856392961353337      -3.082444951710360E-002
 -0.266180588015845       3.582277694492111E-003 -8.970826943193361E-002
 -9.566067759840666E-002 -0.558335853984435       5.084173666119330E-004
 -0.202349918299542       0.211204836302532      -0.143666451682674     
  5.204369354983437E-002 -2.513648376316920E-002 -0.565877403089579     
  0.254888466387251      -0.141092605659205      -0.759264122318531     
  -1.23055121759623        1.19259716712412        2.67450222588176     
  0.892647569235345      -0.167862856549100      -6.866872468291912E-002
  0.810270521127853        1.20768130597487       0.606977953867863     
 -0.562145780280057       0.246317100106944      -0.339903807779074     
  -1.03419797511960      -0.303257698552240       0.219604370798129     
  0.877885872426815      -0.806128840639085      -0.343161387360723     
  -1.27929508223602       0.997680723016914      -0.884918737828227     
 -0.316772376450176      -0.220227675396411       -1.16543324758371     
  0.305502533497365       -1.10481075892158      -0.655172564826872     
 -0.337830467647194      -0.358779716227646      -0.351712803106792     
 -4.109879011715111E-002 -0.128635336403256       -2.92809566688645     
  0.144145565394726       0.329850491454315      -0.106073805709623     
   2.03650272179828       0.236572937519779       0.104976652587431     
 -0.444544666147574       0.753445898783726       0.170871060804281     
 -0.178388016365587        1.08457596016962       0.174399356968768     
 -0.871272820357703      -0.714754676829970       4.002765362315704E-002
 -0.166729541791349      -0.275965072213313      -0.432947807486021     
  0.328458514883982      -4.889720030256674E-002  0.211882980333587     
 -5.255211050944940E-003  0.439867651554238      -0.152800764604680     
 -0.414522569350108       0.171674957932486        1.51014479544158     
 -0.407683488664967       0.419440377388912      -0.328842322882413     
   1.26128706084203      -0.598233545735868       0.471333537109774     
  0.120241164524052      -0.742857071843826       0.391227080710407     
  0.879187991182393      -0.423569805700803       0.407056929521427     
  -1.24457796477459       0.480372881735099       0.339667023177917     
 -0.982834364843278       0.255442687165012       0.954059142489019     
  6.472959649233906E-002  -1.76363622200884       -1.07348952339014     
  1.273122057722085E-002 -5.693822352686387E-002  0.548660901232173     
  0.498141189530928      -0.527458409696867      -0.163078857017169     
 -0.189559472219973       0.304084997893679       0.288986003585809     
  0.811927517110052       7.234660881640204E-002  0.303566283794097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.23209452935056       -6.30539848271007       -21.4399578581286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.0980526717482        7.14252435732017        3.06540213610956     
**************************************************
     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
--------------------------------------------------
  4.150917748512861E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90462675294563      -0.137293242428160       0.113105735576038     
  4.951599498993077E-002   7.80251051113977      -5.828178170095083E-002
 -4.028322188259312E-002 -4.387536676904063E-002   7.75369451793102     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.409786366367227        4.08109945525493       0.307186351857222     
   4.28826369058219        3.81268279027994       6.962361644040943E-002
  0.213317041635792       7.044121504543775E-002  0.153896706388193     
  0.129155468522057        4.23520628845915        4.07741259549974     
   4.29755006576194        7.71505843103271       6.292919000767609E-002
   3.93889830101907        4.01668073360437        3.96626816945094     
  0.165252949044012       0.432248588528301        4.03779538741610     
   3.86315088770461       0.254067577248439        4.19479371211139     
   2.23974153002235        5.96524385035491        2.05521619488739     
   6.05690105272334        5.98864944890355        2.14328496412071     
   2.17355990690243        2.00058423413083        2.04556325189514     
   6.02601947674143        2.03687633289146        2.15763989789582     
   2.08559527235375        5.97459073436550        5.99024881173168     
   6.17520093523317        5.79160031075898        6.00074216563605     
   2.10677443064396        2.06016979338661        6.04038881824655     
   6.02675838402322        1.93917081143448        5.98822400201352     
   2.32404494007127        6.49061728960660       0.133250159361637     
   2.62089447379528        4.00684019000523        1.74766525318546     
  0.143223437265309        5.94731060107186        1.87193875988824     
   5.83246479406740        5.67810059969122       0.159495496549098     
   5.97276060567834        3.94822616385821        2.56498670318747     
   4.03179465150126        6.39437102091795        2.52401108556696     
   1.85967633396079        1.94503478184080       0.157375292660025     
   1.95020750620981       0.121695369450164        2.53477942214909     
  0.274779508210347        2.40167133010410        2.33234195914697     
   6.28259364024729        2.33072014961468       0.255118029082123     
   6.41974668048010       4.137195963290095E-002   1.82633690390970     
   4.06971115176306        1.70158117835682        1.89122751967414     
   1.94819493309752        5.57603922100251        4.04244508991734     
   2.53600022596669        4.01590114267432        6.23008088040130     
  0.211067660711401        5.66012396463731        6.42992864469569     
   6.62728652687189        6.08582624855850        4.05132964618367     
   6.00595183792953        3.95078809592717        5.74737677066466     
   4.00784757922677        6.19959510037917        5.79649977158237     
   2.35869277924075        2.17457295253251        4.07143873432420     
   1.80607435963679       2.294788113531682E-002   5.62452618896756     
  9.968978330660931E-002   2.26493147702054        5.83488704340798     
   5.66133213518550        1.78171975371592        4.16605324442822     
   6.19781223824879      -1.098876069864861E-002   6.24529210558449     
   4.01330867584665        1.68210071635265        6.41600108598329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.957222948033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.619854267419654       -1.01708197162663      -9.968478744863922E-002
  0.288139978111506      -0.293329725334810       9.729706594050351E-002
  6.433311795778855E-002  0.156022605887170      -0.389014033441728     
 -0.996658985914506      -0.958897439374864      -0.486491991096017     
  0.552043042154074       0.292717682616141        1.02810314088064     
  0.627251232552762       0.794706060162558       0.498833286218896     
 -0.921624261675679      -0.411365150047949      -0.472969879154583     
  0.181643124076708       -1.14271303091848      -0.410294944150174     
  -1.06730496572760        1.18745289259943       0.481463653572740     
   1.30966758814620      -0.691965107327403       0.628649017551968     
  4.498056132673228E-002  0.389474223000263       0.425389578179957     
  0.640433398623843      -0.493598872056834       0.231822680548585     
  0.984206483874399      -0.589803445953780      -6.328582130614101E-003
 -0.460919789516120        1.22440992911704      -0.302834619811687     
 -0.699234805971679      -0.185615598565542       3.126432106882536E-002
  0.398156420615347       0.450517488280604        1.55689416639542     
 -5.897363397473186E-002 -0.805428082245969       0.971807343386661     
 -0.605858036627981       0.490287753915755       0.410125748050606     
  0.990229542603909      -0.994040234299717      -0.813656416005482     
 -0.401444363736798       0.120172281180402       0.668150367636698     
 -0.777590706169076       0.580724620033847      -0.669297727792268     
   1.70016521318869       -1.41223777064376      -0.900881032179441     
 -0.240147038301261      -0.687012832966312      -8.811569493155957E-002
 -0.625287698246022      -7.334453557490027E-002 -0.727507259811081     
 -0.594326211131148       2.930457487029691E-002  0.210792497105198     
  0.308934903799468       1.357944350633245E-002  0.199918214087309     
  -1.15398989662466       0.782683689603962       0.682494989898767     
  0.525067271451897       0.516438180713278       4.759284806875125E-002
  0.309566983841268       3.805518525839811E-002 -0.540301273451409     
 -0.697650911457879      -0.275854048854981      -3.140781528954616E-002
 -0.342581920194652       0.468960733416212       -1.14345257709913     
 -0.841298980644644       0.242572674012681        1.05798862037776     
 -0.941821234852825      -0.471035847558071      -0.137059958502471     
  0.819720412203860      -0.237378611006422      -0.423033551457633     
  0.158475462433860       0.870646114665854       0.440525970610228     
 -0.171280532756300       0.929968652923995       0.664758917977085     
  0.551925045998220       0.354861939030338      -0.768027992510532     
  0.816006542588696      -1.716034107794452E-002  -1.27074813694214     
  0.415432563154484       7.363629451662776E-002  0.353488381027230     
  0.531314453711456       0.758085740628988       -1.01200815353574     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.160594627482003      -0.906343582249276       -1.44687348041722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.04622640062605        18.4249635137607       -4.57410531398544     
**************************************************
     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
--------------------------------------------------
  4.150917748512861E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92697455246877      -0.184351316018220       0.127199372645030     
  4.959408673587598E-002   7.82839321195872      -4.177557211234101E-002
 -4.036970655528085E-002 -4.396956347318703E-002   7.77034104472646     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.370496085103451        4.08506534648452       0.338424408552667     
   4.25703787675252        3.75928877854828       9.088837231987133E-002
  0.170436297528517       4.648679465573351E-002  0.163788293210623     
  0.133293078675185        4.26960305075389        4.12496295631175     
   4.29748133977232      -7.027993309590951E-002  0.141670176223729     
   3.99590010081756        3.99933492566058        4.00520426918252     
  0.169044379275273       0.410934605300120        4.02127579723864     
   3.85039158621598       0.243230485776427        4.20601826023713     
   2.16160693370889        6.06364643562977        2.03200783249428     
   5.92612251283833        5.88243636879984        2.26077834614848     
   2.28953439563004        2.01217558693931        2.06576415482207     
   6.05504379678031        2.00663608981511        2.16309152406411     
   2.07604326565397        5.93016766804883        5.97840848783566     
   6.16549652436853        5.74730671515492        6.06921890093677     
   2.09745333680154        2.13036390296511        6.02313594679947     
   6.05117163782570        1.90555347542393        6.01288097863504     
   2.35869434421264        6.37365414841426       0.185365255711190     
   2.50846402776224        4.07380919525209        1.78537816060596     
  0.239094058118111        5.81522412657875        1.85063870958300     
   5.89946497436698        5.61212389292753       0.290971469226875     
   5.90496103000407        3.93126840844762        2.46688396999825     
   4.20475801811159        6.40538770198108        2.38050081547912     
   1.85717690232248        1.94082275555824       0.126615895670077     
   1.96695545452992       0.138165873886888        2.53980235165438     
  0.220494933014420        2.38569735223242        2.35962741311828     
   6.47502346774654        2.34710841837951       0.272208185991190     
   6.37092792902512       0.117888760047721        1.95673173597126     
   4.17079362156054        1.67915404161983        1.90793385836677     
   1.97052271149186        5.69591717075155        3.96661309017922     
   2.41737785758579        3.99739443638281        6.35072403661253     
  0.155621136595842        5.69209355488087        6.21773636749088     
   6.48199445442200        6.11697855816411        4.08979156479137     
   5.96260796868770        3.86782968249981        5.63202472203071     
   4.11204409497878        6.11771617473788        5.77332938355872     
   2.47237675298118        2.31948409838352        4.04411008686441     
   1.74645926161175       5.987167291363252E-002   5.66932754587305     
  0.102739025658230        2.34992206991006        5.76081422757546     
   5.55132311099816        1.85226396111619        4.12412341386769     
   6.23536765267534      -0.115981036159141        6.40353648049543     
   4.03286637347601        1.82069176265324        6.42269089742069     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.147014352515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.129251763468987      -0.977134002408648      -0.441401414241998     
  0.438616263388461       0.450293423552702       0.731200386578359     
 -9.486930841855133E-002  0.479643973544743      -7.674497773099450E-003
  -1.01352952509292       -1.01365927890396       -1.28626169845419     
  0.223579833613400      -0.210497788676557       0.820817535671212     
   1.08604397163762        1.32602235013973       0.332529260494228     
  -1.39738967955854      -0.119191415538979      -0.461189155166564     
  0.365583459882344       -1.39895542944073      -0.629460504429315     
  0.885798795190640      -0.446640995520016        1.14107501965863     
   2.76106599948917       0.116449877961659      -0.930980103633487     
  -1.48889458169515        1.11510501746900      -0.103989868236566     
   1.44310614249964       2.455345397312338E-002  0.505841590157521     
   1.24600923111203       0.588655415538058       0.178511109732627     
 -0.946143768295394       0.914815548125175      -0.590187410698085     
 -0.907880260823798      -0.834467974837950       0.357432739796275     
  0.543554192853354       0.953481739562575       0.827875358587589     
 -0.158012639792570       0.145217798427956      -0.613157281938764     
  0.281012060722853      -0.523573414970777       4.339016741145787E-002
 -0.302954281059457       0.365872856974851      -4.224261160224509E-002
 -0.257373304410837       0.207887108866012      -0.453293923113644     
 -0.601902145165849       0.252161371952312       3.436742633851312E-002
  -1.49884046107878      -0.339043507069994       2.941711887103921E-002
 -8.125276468861785E-002 -0.960186987236673       0.297101878607406     
 -0.361170820222504       0.178935184537328      -0.678892068059600     
  0.279232383446384      -2.189673304585025E-002  0.465103767339515     
 -0.854810534550363      -0.624714141388407      -0.473107263840765     
  6.948384246743325E-002 -0.483628385763597      -0.191877939954202     
 -0.980149634514215       0.548267374302474      -0.603867347761117     
  0.243723274699819      -0.161133447313750       0.709728967530618     
 -0.450681679033845       0.675365853837082      -0.622598220203368     
  0.470493179692596      -7.689064415317386E-002  0.259869458950436     
 -0.145494109707542       7.164311642950516E-003  0.892989300543772     
 -0.696634564697868       0.285446789027374       0.664244594120614     
 -0.282762290070793       5.594477209295080E-002  0.138792476976939     
 -0.592892546616063      -0.541879254633725       0.707965332308737     
  0.535348268281000       0.440612709758669       0.489517892377346     
  0.372219600305354      -0.125317982214782      -0.851999054705898     
  0.945517109281544      -0.791509027999853       4.263925473634089E-002
  0.222450342911591        1.00933061503388      -1.809116331545301E-002
  0.838948751541629      -0.496928598762339      -0.664113250151378     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5387199385333       -12.2172577968202       -28.2516340703939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1955868746877        20.5755002990582       -2.36358587943467     
**************************************************
     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
--------------------------------------------------
  4.150917748512861E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78915060760392      -9.513372532547290E-002 -5.974249606445158E-002
  4.949284270491477E-002   7.80320152131561      -5.294986363794378E-002
 -4.021111358440059E-002 -4.379682841284502E-002   7.73981514855480     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.170342202098753        4.30236315377444       0.224426831430268     
   3.90616232560153        4.03637343609455       0.115204471420492     
  3.065179383317046E-002  0.256051124551835       0.429664710788400     
   7.62409258405169        4.18088728550274        4.10397730631231     
   3.92134044662005       0.295716818433383       0.137420125043175     
   3.79641593138879        4.34870900370767        4.08877983193357     
 -1.080507317440869E-002  0.323912173428790        4.21347420854573     
   3.86360551639861       0.349994808413574        4.12283914548269     
   1.94249710905862        6.16977915032415        2.19498407778873     
   5.82067210397045        6.18123383967380        2.12304288495162     
   1.86091721955789        2.21263490085110        2.12941404958095     
   5.74529196899111        2.21031680936674        2.21929035592214     
   1.93586786521074        6.17117828304906        5.96304375385765     
   5.78940302260545        6.01151069265767        6.08702297706191     
   1.93758719898393        2.15802007982943        6.01761453525487     
   5.89204702320241        2.22078705961817        6.11749482553050     
   2.05074519595059        6.57058689065241       0.117289984561840     
   2.15665713399395        4.22387444438583        1.74844277866745     
   7.79312095001912        5.95236376032811        1.68278703190081     
   5.42963854651655        5.88007446492148       0.163847322107734     
   5.63887847208096        4.23870995429699        2.38277680378326     
   3.86651750129345        6.41795878426548        2.60848532959144     
   1.61748476420261        1.97242202349982       0.147619148440836     
   1.68388321695468       0.316959372952672        2.57039706343771     
   7.68673563755386        2.37199700863796        2.64878896926171     
   6.33767264014415        2.41393828552382       0.324510116016544     
   5.85752940153101       0.303799883767587        1.95422648810151     
   3.74898558256960        2.12564234409158        1.69907202405212     
   1.67932496746939        5.86441895112978        4.06860135640897     
   2.07531433510012        4.17356316215446        6.33232344346159     
   7.78776686024028        5.78715277791712        6.31313289614291     
   6.19893222423471        6.28932952991291        4.01826588055188     
   5.75217661143081        4.07945276210109        5.98581990882210     
   3.88829209701309        6.12404242344137        5.72371443038548     
   2.30324537910184        2.50339372186676        4.15333884721566     
   1.86523703206783       0.327841611450844        5.75154469065584     
   7.72157975010000        2.22823725124467        5.39979351905589     
   5.27965419055726        2.03496920188216        4.20108198576245     
   5.88347040391487       0.141435359816388        6.31559707857157     
   3.88542883595163        2.10944174132748        6.35316043472191     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.415097508208     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.233458691429545E-002  -1.05061668030325       0.414027974772381     
  0.287517061482293       0.225705549431942       0.483273015026844     
 -0.925494126776841      -9.499315119018453E-003  -1.10309090358271     
 -1.143673326778919E-002 -0.255224339020134      -0.282316984072101     
  6.003642826647954E-002 -0.379496986730549       0.299207506841309     
  0.327333488837818      -0.685649865469776      -3.837524931280544E-002
 -0.535698941089831       0.687991465693093       4.723567778565782E-002
 -0.811912748926935      -9.354102583939561E-002  0.537955892357594     
  0.171005500730879      -8.995898756813600E-003 -0.783486282666906     
 -0.332595948091181      -0.842226171369030      -0.331248206664915     
  0.433834548265246        1.07256998374672        1.03177337515293     
  0.351988845685361       0.835151404897293      -0.334812850258485     
 -0.236923653288392      -0.593700074809705       0.864839265794602     
  0.889456120001291       0.465840542902807      -0.535552807413900     
 -0.435435182890543        1.86826825439202      -0.441862725814176     
 -0.815224135124968      -0.889457995701612      -0.630754324355751     
   1.09714907973810       3.867794194012559E-002   1.35251049329983     
 -0.451195429725948       4.559270588151192E-002  0.732218695804922     
 -0.351250794805731       0.342150697763779       0.852056043915713     
  0.193753676761176       0.796745363112295        1.08835055883407     
 -0.197348420964041      -0.541378000914477       0.120887275742629     
  1.431755095910033E-002 -0.826487277732559       -1.03672871211836     
 -0.423535099194164       9.240793717146889E-002  0.637339198669120     
 -3.568473970936064E-002  0.131588916871078      -0.746531519607730     
  0.797839794840209      -0.768060443834627      -0.870046314984866     
 -0.678816525067871      -0.277865321902226      -0.321857999120777     
  0.391559759265381      -0.358910515501043       0.185913216794788     
  0.747412651091317      -0.391798760855977       0.432057054782365     
 -0.172953488559060      -0.222783330180329      -0.327549168216159     
 -0.392261903555992       0.168222020950367      -0.309722064087363     
 -0.458927445198735        1.14267305642620       -1.08386825131317     
 -0.236205190548993      -0.106925776345234       0.883695974829672     
  0.172966773792727       0.226756045898927      -0.889151379303520     
 -0.448540243195330       0.713424699643057      -0.257005539215106     
 -0.215663652009052       1.781921705202241E-002 -0.697025128702221     
  0.113698850827653       -1.51681067755143      -0.161661583125968     
  0.291097150849893      -0.128716433258951        1.66118236534553     
   1.41618187183664       0.909374075335540       -1.12794649525556     
  0.199242907600094       0.773699035832560       3.909606282660119E-002
  0.228320997707612      -0.604254438936480       0.654313707870749     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1012190796041        27.4618449802557        18.6133964497109     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3433212609373        23.5974215375464        11.2051150086644     
**************************************************
     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
--------------------------------------------------
  4.162995687129823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93173252378942      -7.650206978343445E-002  6.019136489959832E-002
  4.783179240419191E-002   7.76563082406201       0.223050292427046     
 -4.016732751699207E-002 -4.374913784393562E-002   7.73138722807579     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.227873291623742E-002   4.13937505187721       0.516112223807314     
   3.95434457111223        4.16145594029275       0.524371525039542     
   7.91507595710084       0.436334200531510       0.266919704093516     
   7.84322991191180        4.11467576773463        4.45582123112051     
   3.83913782063903       0.286766332347764       0.425269995571498     
   3.95208036362000        4.38264586599975        4.19496758172337     
   7.82196332589753       0.427915237485954        4.31271599589487     
   3.83470307757536       0.425767081408763        4.18250836869027     
   1.85469817324377        6.17459088714146        2.49723023877796     
   5.99642942156689        6.14822522307780        2.48615155081977     
   2.10627134402444        2.36946488488803        2.39127800746197     
   6.04001033220413        2.17370803725060        2.38586846459564     
   1.92581007391713        6.12252495571993        6.33930981733363     
   5.83761964505175        6.23989868183789        6.30298847049172     
   1.96305563033973        2.30183744707145        6.33295541765778     
   5.88175071118861        2.20826951079803        6.29136086301122     
   2.04271507290950        6.52361798016992       0.580190636710676     
   2.18807622072309        4.25760279151916        2.12171732157736     
   7.93460318583102        5.73462403663051        2.36549930621886     
   5.66735589628430        6.09409901940992       0.672727581537047     
   5.80692845321123        4.05929088673466        2.53029912587715     
   4.01312190855374        6.36913918432022        2.65843518464714     
   1.98064139351725        2.01899115360621       0.455626089339450     
   1.75857918553332       0.352852203919409        2.59922270391402     
  8.362942684330037E-002   2.63042621859350        2.52266512512210     
   6.14334925016505        2.34887123722061       0.490826769635391     
   6.16516410795134       0.303553065685907        2.12895851351295     
   3.99972620651109        2.11003477974084        2.19354432830657     
   1.67682288773258        5.73567092237299        4.38079517116301     
   2.04809014098639        4.15334349168780        6.68572670096338     
   7.83190412370489        6.16783210998268        6.68787617256394     
   5.95867086075821        6.28121336968976        4.46401832987832     
   5.82702426218148        4.19814078671510        6.03847150675210     
   3.87528129537752        6.12284682014584        6.24422613835199     
   2.28342020076399        2.59996765862036        4.29680753552550     
   1.83236293730214       0.295249320051154        5.92491092593163     
   7.81726984908805        2.25550104111971        6.12131217560080     
   6.02448928217362        1.89020753758102        4.34134251852822     
   6.01330824302542       0.371866356226652        6.26142641744083     
   3.98790329455187        2.13213180605479        6.49149454061151     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.989352541248     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234241425839362        1.25072480427683       0.413908316529870     
   1.02219936448062       0.114265960367061      -0.730541923481748     
 -9.758463159415921E-002  -1.34272904989482       0.329562095181815     
 -0.798115031258268       0.147352662842165      -0.508013312837474     
  0.634493216598341      -6.501170976840671E-002 -9.790141524623801E-002
  0.392191462546391       1.208056430702931E-002   1.03316879028109     
  0.234667624483233      -0.777608864996967      -0.104985269320260     
  0.169886909508555       2.775436380027857E-003  0.404376009294548     
  0.852380579269280       0.207203811073981      -0.380644192540563     
 -5.877730446821038E-002 -0.117165702256166       0.432371980286000     
  -1.46657089713115      -0.904797084591217       5.090269956836671E-002
 -0.728650850697167       0.585292983656038       3.448855238407307E-002
 -0.548495225188474       0.158697294482774       0.525137654941484     
  0.592825079585910       -1.60828240828929        1.32841041709514     
  0.740523521242101      -0.413776388077536       -1.69561593547793     
 -8.131923678931044E-002   1.02563881341937      -0.602930956186308     
  0.340907783024782      -5.455807475161736E-002  0.145631943556833     
  0.537299818862383      -0.110170469917690      -0.215568249835012     
 -0.724762459011807       0.107128892523241      -0.178357158448950     
  2.986937700636777E-002 -0.579035782430941       -1.77241098152968     
 -0.580200389238297        1.22360478213419       0.637568416128637     
  -1.11880293328186       0.187353837157657       0.576630550249214     
  -1.09674795688705      -0.106227918971085       5.855850996418379E-002
 -1.974651743412768E-002  0.409942826633353       0.389930279812286     
  0.172717364343984      -0.510839968927749      -1.577270087125270E-002
  0.584789635775361       0.492792887585352      -0.299524138100437     
  0.554611411764308      -0.285337144558870       0.377204420583250     
  0.285089570175544      -0.392437774528455       0.341837734154013     
  0.859550993807237       0.524644294924023       0.351092100926967     
 -0.726420786176927       0.641064161255465      -3.843797070939430E-002
  0.451805381916367      -0.525161434866046      -0.429499212793489     
  0.868040258974281       0.318777255912539      -0.876639640595379     
  1.295624339523313E-003 -0.295974332422952       0.212196453905128     
 -0.260517511956054       0.547494286749739      -0.402653422577073     
 -0.222101215505852      -0.224539529102687       0.729352895357347     
  0.294819638146491       0.723993622958379      -0.482928298193541     
   1.95661865007950       0.315500003965654       0.587896950012159     
  -1.30578003028750       0.704603268573247      -0.966687979011271     
 -0.477732398826068       -1.21601274934930       0.842958741575609     
  -1.04055819733328      -0.171044440572050       7.139224236987078E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.6369736883491       -5.80766979736140       -12.5731186655963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.23112007406166       -10.3920632384397        1.09742674324945     
**************************************************
     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
--------------------------------------------------
  4.162995687129823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93782260556482       3.002118416740055E-003  8.206676561109161E-002
  4.731693075578366E-002   7.72938208604520       0.278522555622509     
 -4.026767604475378E-002 -4.385843467415523E-002   7.75070226280400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88703686085497        4.22919596787930       0.690623615214755     
   4.06247640174071        4.30107319124363       0.634142176445768     
   7.86505840190988       0.448060484944940       0.217805488198810     
   7.83577443020156        4.21998291320783        4.50350663753848     
   3.91735757008352       0.298323883596909       0.486573506468489     
   4.00995125526231        4.50395314306324        4.39241000799238     
   7.82061996631728       0.427431300988443        4.37171737872124     
   3.79100556446544       0.425666382809809        4.29421566217193     
   2.04227383025246        6.26293914794047        2.63990931319051     
   6.06678001454442        6.24059286712280        2.49431668979270     
   1.85403300824081        2.25075060580427        2.46778004732202     
   5.85941008872880        2.29855646335514        2.37914167649853     
   1.87738655267188        6.13632158864538        6.52232858081498     
   5.95692088905647        6.11025498854624        6.42119826604844     
   1.98695106629666        2.33472494832085        6.23719046802448     
   5.81203819945720        2.33763286159914        6.28059449855636     
   2.08260622276507        6.47777325352954       0.609664383141087     
   2.46046226388059        4.31118656366203        2.43449253512854     
  0.154805312764845        5.77610554664313        2.36550619322085     
   5.67568150979101        5.85191694586575       0.717702377143190     
   5.56586373320933        4.37580610429082        2.70197504094404     
   4.00307909991074        6.59058068302768        2.81807838009532     
   1.73231191273696        2.00217014347234       0.555169196589873     
   1.52994562323667       0.408741492544102        2.79443416248743     
   7.71744629149659        2.64958044400380        2.62949328854749     
   6.04079664002845        2.77199586862438       0.516423800657266     
   6.41002385948622       0.410338014835962        2.06667505375027     
   3.94953154675188        1.78229890651470        2.27565510884072     
   1.91219065236260        5.93662460669281        4.54978741418853     
   1.99481573517335        4.27708825194287        7.03093660582326     
   7.85483822569519        6.02872528705930        6.60963968132038     
   6.35926876706091        6.39041260436586        4.40754367061728     
   5.76455286880134        4.29407780134110        6.09498130208585     
   4.02792297048780        6.27350895773920        6.15679017612597     
   2.06685086584005        2.74168292978520        4.32596182751710     
   1.81760372128858       0.404653360545438        5.75905419701422     
   7.77215530144430        2.32074869809959        6.30586068916610     
   5.57320299186366        2.15812239868054        4.46255994225952     
   5.85307518783636       0.389562157986208        6.53588198125118     
   3.91903558682518        2.27693280844021        6.53816977486318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.578768842839     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.856612886851217       0.113714213524624      -0.189555819824289     
  -1.29755509040380       -1.32042098145287      -0.407460184554805     
  0.522691928179237      -0.132713223339721       0.496682449313049     
  0.236556690595439       0.518914750218328      -0.345978969745786     
  0.244343711615784       0.640985963753932      -0.679268607954226     
 -0.957228023366992      -0.933985826985099       0.555926237001631     
 -0.754451405406958       0.246481362326886       0.212021804807649     
  0.161962095577199       0.463385650301221       0.599551233174265     
 -0.824768088365588       -1.09290405747254      -0.432609761863286     
  8.853408881101917E-002  0.159381829052096        1.58275577464327     
  0.710151288599935        1.09644476477159      -0.517563337583705     
  0.129974882401570       0.196475208976592        1.04990438597400     
  0.864977890410836      -4.535784095778796E-002  -1.50167417350531     
 -0.917370351993562        1.67815722697519       9.394952124813720E-002
 -0.353927957941870       0.518602012199340        1.00214098571197     
 -0.257126809195298       0.224530088578255        1.33287275799817     
  0.474168601903451        1.14291305227518        1.21240061073630     
 -0.298412974390309      -0.212772600151684       -1.05572951727851     
 -0.974618512202929      -6.772758292738938E-002 -1.938057135735637E-002
   1.01296987811483        1.56416531997431       -2.03993908787723     
  0.619043375335270       -1.12663033817443       0.186146200559625     
  0.311108580352300      -2.695633221849177E-003 -0.288990038522066     
  1.839169912028493E-002 -4.709116568610806E-002 -0.340707166470906     
  0.909816049714590       0.172829613984694      -0.987213126350327     
   1.44475077462413       0.324854622986922       0.643093867836567     
 -0.405469564380040      -0.951026962489355       9.264062564606200E-002
 -0.626053418687291      -0.183151634002527      -0.115256982353764     
 -0.533464327366663       0.663263176661302      -0.293402930709955     
 -0.637364667822451      -0.378238566272001       4.072544858390257E-002
 -0.185258655575006      -0.728644530225418       -1.37673121259975     
  0.688316683370283       7.323232031948428E-002  0.489406016273081     
 -0.816508098949940      -0.308723458178358       0.961422831366686     
  0.749650751796832      -0.907597505670271      -0.301589563231791     
 -0.745244448545768      -9.517019656083399E-002  0.627075358804054     
 -2.546233299425926E-002 -0.487325790777297        1.35950917927943     
 -0.123453237578829       0.240157668874565       0.931681516070951     
   1.11987054425431       0.197312711653222      -0.734815784775623     
  0.437229934373317      -0.440306689902899       -2.15146250002702     
  0.323178786840931      -0.426797161835593       0.203180410787047     
  -1.19008081823634      -0.344562822942797       0.100647077239273     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.48873563355556        12.4017592422938        4.77863982241364     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.97883890250019       -8.45379763357427        2.66364812436675     
**************************************************
     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
--------------------------------------------------
  4.162995687129823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83322733125273       0.123152466792493      -1.114579473280844E-002
  4.801986952936278E-002   7.73883335050456       0.153839330288397     
 -4.063288048566461E-002 -4.425620521089584E-002   7.82099663200102     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.85600010589044        4.48500403210283       0.506987684375767     
   3.90822872295407        4.30595973495872       0.424348053383531     
  6.788792116512288E-002  0.351649530349421       0.410915095321913     
   7.74417006902019        4.51789305305604        4.40650392359580     
   4.10782894751129       0.547584747727159       0.407348153216565     
   3.78088177458981        4.42503717063797        4.51816083986101     
   7.63979080110677       0.537267134155487        4.30803417991110     
   3.62869518398220       0.607736059783546        4.45501436799363     
   1.91585990078363        6.32407959932632        2.44014425900695     
   5.65780726343787        6.36366377987667        2.54048576619792     
   1.89929211627102        2.48491849594102        2.38392389339575     
   5.84101310768714        2.43177359450539        2.46691563608898     
   1.87589037980617        6.32730966395700        6.45129647140089     
   5.78664354947199        6.38865592154701        6.46986222710168     
   1.77475661132703        2.33644432435317        6.37042698783632     
   5.89828010948061        2.48061433042523        6.39927465277394     
   2.01027831666371        6.62003513628959       0.565178839257166     
   1.89238458340228        4.35469906144094        1.94522106222010     
   7.77959957647230        6.32201966059211        2.35624175844636     
   5.51095471806565        6.08786705324332       0.598537360416173     
   5.82990080038891        4.32671463553151        2.99809821345189     
   3.74971620146250        6.38513816084479        2.75884752489293     
   1.35436569240490        2.20831638209741       0.469527790222241     
   1.76080701820993       0.548163700593875        2.80400673601537     
   7.67209561803227        2.64507215954987        2.79719022458736     
   6.26985499393651        2.69561566956870       0.437291876607049     
   5.74618781088389       0.460131173023086        2.05953183104861     
   3.87194332425864        2.46165084571759        2.01740001520092     
   1.90815055160514        6.03833001401400        4.60539532782970     
   1.93667203607422        4.26439228977574        6.66836958393349     
   7.76284151912272        6.46193200256766        6.30747137797107     
   5.86684880349468        6.69870072462428        4.44193714678603     
   5.82027841075223        4.36209048771317        6.24780517244986     
   3.76269470468228        6.27646280457767        6.42882257334625     
   2.30256675306370        2.74746911939429        4.29447416937121     
   1.80886188940811       0.493274871089701        6.04876378896282     
   7.78585320431326        2.56073307165628        5.85616539161496     
   5.55773870757261        2.15095986393373        4.33325517133070     
   5.77052852061898       0.529669360622745        6.72928368538578     
   3.72149867114532        2.32941462774647        6.88149309932318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.795979555383     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.212955433821624      -0.306052662918955      -3.707353704357438E-002
 -0.491013724738613       0.205779432028554       0.297225870838497     
  -1.09935890676953       0.488906610753242       0.358094660700967     
 -8.937926271122140E-002 -0.257151937905749      -9.126453625050081E-002
  -2.01820561099418      -0.464282901701565        1.23946433492358     
   1.14154764479110       0.668209711795738      -5.864138218337191E-002
 -4.623941482292272E-002  0.629377280760509      -0.145268973530450     
  0.778309539687144      -0.668978238512280      -0.918503487701743     
 -0.252816940543810      -0.114734057110692       0.617663072440948     
  0.712815944426668       -1.12238270445410       0.286113418775106     
 -0.252698622536997      -0.689225344735470       1.762381204348303E-002
 -0.881212232339372       0.711511209415615      -0.518425367330698     
  3.423954782971970E-002 -0.904539344239513       0.325780881031830     
 -0.419002793944338       -1.24044309109044      -0.610976220064049     
  0.527179145245413        1.30474291983662       0.420523913594879     
 -0.616847508574446      -0.421929025020770      -0.636015744190004     
  1.304890023385833E-002  9.474679444879111E-002  0.344621268024463     
  0.461509692183159       0.268383496063305       0.765619439226782     
 -0.303712575598113       0.163506587055324       6.194509749399338E-002
   1.02091126342930       1.230576225324133E-002 -0.383544540640714     
 -0.975610606092309        1.40901089085555      -0.637503742651225     
  0.965252286664076      -0.375814404413546      -0.183685961874861     
  0.332630728663450      -3.960099752119083E-002  1.577609529515255E-002
 -3.374024958639150E-003 -4.338991676195894E-003 -0.455601594307179     
   1.79305707505295      -0.511766542281631      -2.463727760246447E-002
 -0.384345530744493       0.169060262471034       0.900224391597307     
   1.04408012484111        1.09382324164954       0.126397017869289     
 -0.214948245713308      -0.215538299874277       0.238663177775978     
 -0.789059989976878      -0.351418030106480       -1.85515373080623     
 -0.495407838272274       0.621148200039024       7.061757989599612E-002
 -0.476640521254924      -0.309043942874667       0.986353089713403     
 -6.247357905931790E-002 -0.100139637774505        1.19322673693767     
 -0.126030056186851       0.570050007122308      -0.644369281653613     
   1.59861032171148       0.317445364170761      -0.389555492389973     
 -0.417210023700451      -0.445015501859508       0.703801462749928     
 -0.147839808212565      -7.544068134232863E-003 -0.263360607234310     
 -0.335947845622606      -0.147604881340906       8.007283485765747E-002
 -0.833961410508521      -0.618626317137557        1.40510573240084     
  0.813495646619770       0.289703795296917       -1.23116491021583     
  0.706663883610429       0.306403416363376       -1.36609697179347     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4509206892651        13.6810097463582      -0.244540533818897     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.2090483694166       -5.40856904791187        11.2115158768166     
**************************************************
     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
--------------------------------------------------
  4.162995687129823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77198048130951      -1.517356170337589E-002 -6.145790677313250E-002
  4.944774757873959E-002   7.81261422411928      -3.270303118347432E-002
 -4.122440426099717E-002 -4.490047648268760E-002   7.93485283415214     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68542394514437        4.40215884777170       0.458349846817174     
   3.85186529198583        4.49874179418297       0.498545580656319     
   7.72448207204422       0.571314906777451       0.432063369086030     
   7.69410188138397        4.42059738213293        4.44220834874829     
   3.82302221069421       0.575243890634815       0.529414484435810     
   3.79367907322879        4.52095207416217        4.36972060242553     
 -1.394164673665775E-002  0.690932658933933        4.53050429532437     
   3.85411640074738       0.498598088398380        4.42845800019148     
   1.87615597008370        6.54843023067127        2.40830789716151     
   5.81845300180059        6.35704160940088        2.37921031168074     
   1.76313613599079        2.48272134804429        2.46081689172819     
   5.75750454025625        2.46473638178227        2.48127055779901     
   2.01798001691691        6.41938308738472        6.33848903754086     
   5.87838412157782        6.44965442998617        6.38368771868605     
   1.87335554886016        2.52913562129418        6.42374274942378     
   5.70953945680943        2.48200195006554        6.51604693516151     
   2.28045501945048        6.84244931363830       0.415832850626424     
   2.02466375500385        4.58388046470582        2.32523524481264     
  4.453530748604050E-002   6.55798174364053        1.89929928012891     
   5.31129093184384        6.31334726568179       0.392162275276275     
   5.63303408843371        4.48578323593517        2.72941871230052     
   3.80772803474869        6.47575063272128        2.83365904687795     
   1.67228284803167        2.38893071222314       0.477858132943897     
   1.63912240381394       0.639517348773540        2.72491011115762     
   7.57915937415830        2.78293432329367        2.49668918015605     
   5.83158107631214        2.96156919891143       0.402709642764494     
   5.95112908438189       0.512127947305899        2.16153616079282     
   3.85721113282532        2.01355838338478        2.29932598794841     
   1.82634809768428        6.09280117991080        4.56274698706017     
   2.03627509677581        4.40913131226860        6.74670154324223     
   7.75840266863970        6.15130157233030        6.77577222397144     
   6.34820297248000        6.59278461045816        4.24295553760583     
   5.58913721920845        4.53737813015989        6.20731377236184     
   3.98325725081210        6.68680999161287        6.04138763382234     
   1.75878162176203        2.90956808056542        4.38504826304855     
   1.67371861970024       0.542944769505696        6.11682128627714     
   7.64242948251126        2.66839779190352        6.22615102719496     
   5.72186197500078        2.09306600396232        4.43840380730033     
   5.98921129381171       0.520436768835090        6.73689012830707     
   3.82908748478223        2.13778742713099        6.60814879471737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.570050126968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.863991533691166       0.734862362576455      -0.210991064292512     
 -0.451806403339686      -0.103753931124869      -0.150676445264508     
  8.673115113620755E-002 -0.399387362733592      -0.241056958171664     
 -0.369834963012546       0.371961194483310       0.266411512831016     
   1.31725112833135       0.166901079951848      -0.730940893584331     
 -0.325535365899626       0.357321366343135       0.424522655208395     
  -1.04284744932369      -0.121135761143212      -0.296132259688929     
  0.137892860534002       0.466230621842733      -0.229321254568058     
  0.813743676558401      -0.838408326853874      -0.117596633849594     
  0.366080356229399        1.84459676000844      -0.251383356913140     
  0.885816261840110        1.01693394066439      -0.231472748270057     
 -0.603617827001965      -0.120199622798361      -0.264360475494878     
 -0.966336821124530      -0.151512578048905        2.09450035197669     
 -0.428708568458039      -0.502324228080106       0.168662626157295     
 -0.331370679488129      -0.567080543453738       0.282382355259131     
  0.347326717978022       0.225997165859527       -1.95007570467270     
 -0.716163918227949       -1.14461507983539       0.317746300627395     
  0.148930608166506       -1.02941971554108      -0.880296614945222     
 -0.653714275488106       -1.54811485071635       0.566419237092088     
  0.663692678777120      -0.601698661906020       0.787190725166882     
 -0.380016118568268      -0.549793833643411      -0.210779726833570     
  0.748364610803405       0.266807960531959      -5.723757245468668E-002
 -0.118073818239718      -0.231661282345247       0.329089632814087     
 -7.585578718167285E-002 -0.160370962582675       0.370874530017629     
   1.27664382266510      -0.189322215648501      -0.121418996469901     
 -0.301120316253673      -0.500509874863681        1.36730548654685     
 -6.683834573406250E-002  6.465364083329803E-002 -0.194005995228761     
 -0.565107064113883        1.80261275538122       0.888661147548367     
 -0.912378157250830       5.727511667836639E-002  -1.75985894011702     
  0.717076958753188       0.546945277749687      -0.147527782875292     
  0.415437348335922       0.220370813649045      -0.577567274289983     
 -0.269706975605295       8.539585721851692E-002   1.22633576693689     
 -0.250194301075830      -0.887670138294308      -0.672323162275778     
 -0.779636744682916      -0.378924130819947      -0.310018176235595     
   1.18561606562258      -0.512099161270384       0.651909351518350     
  0.416977426273557       0.459508555978201       3.848508456032792E-002
  0.467796184270204       0.347021827427768       0.203465604909155     
 -0.526528144974858       0.478731810126669       3.575702087676252E-003
 -0.104244834233182       0.495482348039083      -5.843150024392432E-002
 -0.622097538565567       0.531379018234625      -0.327069731882570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.23370821611568       -10.0882256540899       -34.3469943625959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.05021228658562        10.6393936618757        20.7055487484512     
**************************************************
     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
--------------------------------------------------
  4.162995687129823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96018472413683      -0.106086584710535       1.412608597249035E-002
  4.940219686212898E-002   7.80779991570455      -2.976022763150311E-002
 -4.020044191631374E-002 -4.378520512830664E-002   7.73776107119097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.274894554962414        4.74735913988469       0.371276024568618     
   4.20148804936805        4.42033374002555       0.407252287699920     
  0.197972468766250       0.852350957293343       0.559311721247854     
   7.74524077677803        4.57862396902829        4.42784205838093     
   4.13313003197189       0.614845743632431       0.497770500878533     
   3.93935039902162        4.74624400405580        4.38618709169627     
   7.80172276592327       0.771147834388028        4.22400362608676     
   3.74730821515246       0.784912048915207        4.31485474654585     
   1.97832295134893        6.51936502757203        2.41199228978486     
   5.96184875712323        6.70075159643770        2.36244748919286     
   2.14134141272190        2.76915542963566        2.44102367305724     
   6.01755409627414        2.62992792294493        2.38808585488421     
   2.06129015483953        6.74383059621365        6.21250654506512     
   5.96447536902439        6.60929664999517        6.32029939554476     
   1.98895514872835        2.66026726452026        6.36930930408364     
   6.05565475133797        2.55347994143997        6.42973362087287     
   2.10922507676864        7.06441128631195       0.347959969706425     
   2.41932691696893        4.65932838470721        2.17941906358355     
  4.660507248675997E-002   6.48850478578151        1.98807039632220     
   5.55652973098246        6.46620344761693       0.460504078270438     
   5.47243201707186        4.56769744899259        2.61177810452140     
   3.97819090429182        6.93525675753937        2.43859052417052     
   1.79891982363055        2.83836627571871       0.482699278427599     
   1.73826263683201       0.900380993162013        2.59835423047606     
  0.117803947043417        3.24580055846660        2.60274103623138     
   6.31239151612802        2.85272531545358       0.428373454327824     
   6.33757363844018       0.744533674841925        2.17246252172313     
   4.07643025141972        2.35014697827592        2.18827612763985     
   1.96720151809409        6.44731320831529        4.35138100048947     
   2.42583136877797        4.70791658652324        6.49749890085483     
   7.93540108157312        6.09478445010671        6.31500432315343     
   6.01443613680464        6.86924976681020        4.22364536306460     
   5.77501794726074        4.68901010271017        6.07844719102549     
   3.93824932396645        7.17551829969472        6.11765671848000     
   2.37605703189786        2.76915775286877        4.35689681821180     
   1.54323124276730       0.807045172634433        6.12968352662076     
  8.416108374899416E-002   3.08082559431791        6.12663754662773     
   5.82583910662254        2.36250973645659        4.31228638488804     
   6.38079210802242       0.703559116569339        6.58869079562452     
   3.92516257480896        2.40581104326507        6.52604776143073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.665757997427     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.131441525478192      -0.241961048243662       0.473822773318521     
 -0.597891742762445       8.545842475098420E-002  0.561683224965636     
  0.369926545254099      -0.104468026463468      -0.831804465046583     
  1.000542633548776E-002  0.456260580660519      -0.451915822353360     
 -0.612698421637667       0.481057427878973       0.241736061245946     
 -0.197008489497529      -0.252563748684966       1.695349628974410E-002
  0.232673647092641       0.308167678980717        1.14784770170289     
  0.607240033724224       0.565365080201739      -0.501101983567610     
   1.41464020271363        1.72930087809932      -0.354419368293315     
 -0.472887847168417       -1.62288819894708      -0.613151015157216     
 -0.817420928812579       0.920457961617896      -0.317841906766146     
 -0.322222693873127        1.48062712067357       0.143919407222643     
  -1.04023187640555      -0.952665548170535       0.444004938923309     
  0.116148272352415       8.314088106086734E-002 -0.653609207646602     
  0.660379990753001        1.16013302439353       -1.35512779635614     
 -0.552984688979953       0.721977625910153       -3.08617288828471     
 -9.666448887069003E-002 -0.887218509626227        1.03127262978295     
  3.073989371568510E-002  0.310062813909876       0.294988689039415     
 -0.764382162893016       3.492511768526067E-002  0.896463041673719     
   1.16464287417781      -0.289154857736483      -0.433784532920743     
   1.29244811107682       0.474568542149847      -1.360609226990081E-002
 -0.348345072588872       9.276482843075767E-002  0.689551971613211     
 -0.203032176860726       -1.40953838056049       0.407206089502574     
 -0.642837082949733       -1.18488003335597       6.081919529102901E-002
 -0.676839249483875      -0.907847367770518       0.171792134414202     
 -2.106269548350152E-002  0.506502687129448        2.27367755641223     
  0.181046247795913      -6.788086843813042E-002  7.858869071141127E-003
 -4.458616192181131E-002 -6.026625163789104E-002 -0.334002206808769     
 -0.547642577227346      -0.192320263405010       -1.07685690127362     
 -4.338035006248501E-002  0.256761605836554      -0.101324799551407     
  0.149817102574324       0.906588917382997       0.192655535975448     
  0.891176067352414      -7.883322142709927E-002   1.28156733296016     
 -0.777397961819080      -0.836592346028651      -0.339341718832646     
  0.952752026748352       -1.05901425748733      -0.113161551780637     
 -0.199732015791013       0.821942638575252       0.404321023818362     
 -0.169046654063220      -0.108498631599132      -0.792317536936218     
 -0.621592543599195      -0.233097184785734      -0.341786413875732     
  0.519788050867692       5.149587632451589E-002  0.797228405178761     
 -0.223436249262973      -0.628173986072512      -0.194430873456894     
   1.26643766258085      -0.327915850328040       0.362841358675564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.0616700019805        3.75277202923271        8.12106970791170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.67971337962686        18.5509818519924        5.69524896515519     
**************************************************
     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
--------------------------------------------------
  4.117974642498145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93346195181911      -0.167487949003836       4.769571537610630E-003
  4.945098183720960E-002   7.83348126618885      -7.820191487664475E-003
 -4.018043942555678E-002 -4.376341897076197E-002   7.73391100171627     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.254071574231140        4.78198694602771       0.326646237593167     
   4.23504599286790        4.41819006351061       0.438250325142980     
  0.215258890880424       0.893443310166299       0.493693019637168     
   7.77156086515318        4.60544193775828        4.42405280694016     
   4.12658792779214       0.579150457004174       0.480321398896417     
   3.92647541778696        4.76968633294316        4.38102420836309     
   7.75952289354119       0.770555072716545        4.23772709626312     
   3.70424322919223       0.791840668781899        4.31326634063673     
   2.00016730816199        6.60020221916750        2.45219317259891     
   6.01431698816562        6.65339183150791        2.35894817709644     
   2.10892356971345        2.83810862173206        2.46806384956204     
   6.05025539400131        2.65224589344694        2.35531673790531     
   1.99866392130193        6.67733078209040        6.30461407291146     
   5.98935802015789        6.55561649122963        6.29752948681614     
   1.97805760571564        2.69580972506870        6.29803460134364     
   5.99109788528713        2.56822197328411        6.34959296989380     
   2.04128736503192        7.04645506837650       0.615888191429915     
   2.47145341663425        4.77821203563891        2.25172829293048     
   7.95943758352685        6.33837470024203        1.91412891594560     
   5.73553176182431        6.38154618316938       0.416378830990594     
   5.52786875834403        4.63446360073818        2.58643596355685     
   3.93483559303882        7.01033716020916        2.52847687452973     
   1.69880259756950        2.77424498219862       0.524588453427184     
   1.56697244012947       0.771145598633126        2.59310909411609     
  0.110444348966594        3.09090551164452        2.63404890480771     
   6.12474979474166        2.82824021793282       0.572869428387444     
   6.36108432441634       0.720200815646017        2.20139026925857     
   4.02166620955027        2.37650296733929        2.20049353319976     
   1.88001307406030        6.34710096168462        4.35925450459299     
   2.36224938759150        4.68900768385546        6.52514913837023     
   7.79060854619596        6.09357781142344        6.18818446582847     
   6.05704800702170        6.80627301328242        4.26754548438598     
   5.65332598976171        4.53596917764274        6.12120148932830     
   3.93599888349974        6.99838774307682        6.21868649896875     
   2.47469184914395        2.96764944206670        4.42282050454969     
   1.61890173870568       0.806551687924288        6.05185742173540     
  3.561440968133721E-002   3.07504296594101        6.01745665152827     
   6.04637213253001        2.22658523510623        4.46560023256496     
   6.35078810235996       0.637808639614415        6.55210732442348     
   3.94628588727926        2.39342073090866        6.60119870094819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.049265826121     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.973892503787692E-002 -0.165691371238778       0.942706773492251     
 -0.959592996792184       0.212293418921572       0.362252755706868     
 -0.321812420700371      -0.451269074573222       0.161892339923807     
 -0.141010120341422      -0.126336256772054       -1.41812787124708     
  0.132618333610134       0.203624532174639       0.333360268101335     
  0.130922877779116       0.836584613138019       6.563267984915049E-002
  0.759085556665092      -0.571162863577121       0.993431051952201     
  0.578046130109896      -9.424340544336353E-002 -5.060653292292272E-002
 -0.236911706809581        1.16560830393597      -0.398516865395461     
 -0.619793563622200      -0.828629076956930      -0.289946368549118     
 -0.809989355570008      -0.123195936801848      -0.361227723788275     
 -0.649016039678788       7.266659401706231E-002   1.78544416151857     
 -0.381660172931142      -8.043409861512074E-002 -0.244575368097691     
  -1.53622549016445       3.221744634214983E-002 -0.657050726132866     
  0.814042165953129       0.950261790929193       0.351647706267037     
 -0.147468504697929      -0.321056253695541      -0.147102644696528     
  0.634277519337615      -0.508374028234886       -2.48457360226993     
 -0.160592668468631       -1.11076333900221      -0.362620733254405     
 -0.672168444030528      -0.601725195940383        1.30866964495465     
  0.217169003563447       0.188211546193740       0.506031508431361     
   1.08275140790847      -0.176175546551441       0.251492142467570     
  0.652821055675194       0.233862715916627       0.466362088943391     
  0.184261602096702      -0.401989458750919      -0.480424998571720     
  0.885167911895821       0.768799046278505       0.923519174429440     
 -0.102307975624427       0.255172934241629       0.174662006457082     
  0.921752195485505       0.468981215244536       -1.73820264383856     
 -0.291940596661237      -0.100852931327525      -0.326996632649635     
 -0.158693327775696      -8.454732134226647E-002  0.243683235280764     
 -1.366855753545522E-002  0.163206249846648       0.261613366596352     
 -0.511200981820234       0.402380935736031       0.309314925956564     
   2.03540641966419       0.429128746438685        1.29524456870347     
  0.290653132259245      -0.256800060740261       0.527248019036977     
  0.149399906228873       7.799272660662920E-002 -0.497012672880356     
  0.185203313790610      -0.155474153879604      -0.652091423042931     
 -0.840365507790950      -0.799333458043161      -0.637401991511290     
  0.305077834509769      -0.504640725057626      -0.174383125390574     
  0.290992280823159       0.122504122279208       0.584460790314888     
  -1.89767475952799        1.22910795238546       -1.17725253481242     
 -0.150394125457197       0.190130503650042       0.335231729943061     
  0.258695369900750      -0.534063781312052      -8.007421268123063E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1009940041930       -9.35466529051759       -1.75616440324768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.47048893854856        14.2785059018222        6.80962656649452     
**************************************************
     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
--------------------------------------------------
  4.117974642498145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85051711489366      -0.262439230507808       1.762313787780780E-002
  4.928627834939702E-002   7.83930394047800       3.121929632134144E-002
 -4.006960632770824E-002 -4.364270263797942E-002   7.71257790215204     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.195528281423794        4.79845328789407       0.333886552902347     
   4.21647837829875        4.40935170433335       0.573675183189048     
  0.152256507281281       0.897185876531884       0.348745174536135     
   7.82951834181667        4.69489819086051        4.30748832232498     
   4.14367826467561       0.555397430485916       0.450263780421083     
   3.91132813239961        4.88087476824606        4.31917752000466     
   7.70195273612804       0.793349582566343        4.39009659445741     
   3.65583292089581       0.869910940721904        4.36031071777332     
   2.04830041665114        6.75310129409221        2.44673691811488     
   6.04806143249755        6.43903835119970        2.45852436241961     
   1.93876723702188        2.81178531907692        2.40221026970337     
   5.93433891569679        2.64224937776026        2.46314048416235     
   2.07786164491776        6.55197226433652        6.23988695774496     
   5.90081238656388        6.43474655930656        6.25840200981859     
   2.04593542710595        2.77727598181901        6.23731640819627     
   5.86171257300422        2.57542855772855        6.17929600358576     
   2.34877482224814        6.97226165270515       0.597776831486095     
   2.42520498409472        4.80325345385462        2.04268296312526     
  0.291022115875711        6.26850530091004        2.41587379466470     
   5.79721488360898        6.15407565745740       0.515797892640149     
   5.76813454308775        4.52409980563660        2.80855748471288     
   4.11481996460946        6.81904429384729        2.64778023897043     
   1.84493519500034        2.55148038851058       0.449939034770351     
   1.82310667776545       0.911537296232986        2.76020355818654     
   7.85438181438193        2.84847034811107        2.74960924872516     
   6.34510651550876        2.99377946714205       0.391108040649761     
   6.26241965275138       0.612153780344468        2.01963621714506     
   3.98408079319464        2.48533756758683        2.05472585325094     
   1.92489250105364        6.41756179351159        4.38367176358963     
   2.21801363785806        4.67126233545535        6.64954428373337     
   7.76681529538976        6.35883197818944        6.64005263012834     
   6.35887222122850        6.63975481509410        4.30314785330105     
   5.66773860801449        4.59951963878592        5.92929202857749     
   3.94707276939192        6.67312065042695        5.96493215292046     
   2.15330500237263        3.07016648041769        4.33643882730850     
   1.77441020577276       0.802026563818539        5.91234902776542     
  4.037936016345682E-003   2.99199442799377        5.98474946946851     
   5.32213685534685        2.45689078592951        4.38445489914043     
   6.09918406879339       0.663247315628844        6.50750423542179     
   3.93297174835964        2.31205949157818        6.46491066835175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.887743741827     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.604411022999407      -0.163326904323878        1.04373467523098     
 -0.853761376098498      -0.139458633203436      -0.694255422690695     
 -0.101039374314542      -0.181825951945131      -6.685488668751961E-002
  2.543889919116082E-002  -1.28862191215797       0.610809070127065     
  0.228489850495028       0.533008963396342       0.707086595136461     
 -9.186601821232236E-002 -0.930231454774540      -0.260911464623913     
  0.532150676431820       0.369754302068521      -0.293816253322864     
 -2.162856275244040E-002 -0.610670420584993      -0.599116193129584     
   2.02769925362211      -0.598126148647772      -0.202864747356165     
  9.050454815375471E-002  0.726602486857763      -0.976670670370763     
   1.24608641510654       0.645482476483216      -0.313513116155892     
 -0.368996646957695      -0.432106608849766      -0.537639693427630     
 -0.797476671173605       0.987742922391236        1.80642270830652     
  7.074641208389279E-002  0.979751150545989       0.190199380429390     
 -0.590120603811204      -0.598238297848284       8.145439621364144E-002
 -0.232623451428090       0.843514492219405        1.04470764287696     
 -0.857143742910236       0.507893080591067       -1.21489818420698     
 -0.695733700893566       -1.06836483600093       0.910141162693301     
  -2.41347606736210       0.663498829375247       -1.68405877646034     
 -4.795293164680693E-002  0.578724984779710      -5.710384855828109E-003
 -0.170889968325920       0.339462092190421      -0.608954125478243     
 -5.981289481070079E-002  0.417428542761609       0.448469379553768     
 -0.658350955396713       3.525484364386549E-002  0.218194645252539     
  -1.02840043715145      -0.380679535347407      -0.132934104001371     
 -6.510980161297070E-002 -0.557708186380950      -4.841280532129999E-002
 -0.799074207675762      -0.667315057199233       0.744848391640652     
 -7.889724119960896E-002  0.256447646840145       0.590728601373487     
  0.490994928112183      -0.467522661407563       1.246903739324415E-002
 -0.188254169533759      -0.246734884222148      -0.594850252091141     
 -0.140754899046704       0.614510772918097      -0.549836315904517     
   1.98093044363855      -0.272509477984859      -0.542734263301908     
 -0.552687818077596       0.805418703684964        1.13461092508328     
  0.370076801939572       -1.07637481446964       0.171766087805963     
  0.895535822247256        1.06817904882454       0.389895680451124     
  0.720807937418634       0.207752745672285       0.120693410743702     
 -0.249569651249691      -0.454182099586518       0.198358658087833     
  0.239692783935308       0.132502004213834      -0.292428143122912     
   1.70878120365006      -0.377690182252224       -1.15287778985720     
 -0.160779340052207      -0.514031024401178      -0.185913562428685     
  1.950634856296518E-003  0.318333806971723       0.537938870224357     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0536402398522        2.78751221526113        13.5377935437938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.6163856435729        10.3086178986097        4.32240329219932     
**************************************************
     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
--------------------------------------------------
  4.117974642498145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79792326420211      -0.154432692664618       9.257815046340524E-003
  4.908100836701051E-002   7.84446898165695       7.731706953357627E-002
 -4.040222642840521E-002 -4.400498321610680E-002   7.77660045374526     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.217168233712196        4.75855286362111       0.507654307545122     
   3.97069603527972        4.57691969165311       0.543448532767703     
  9.138686557476358E-002  0.758811045322594       0.321580810421338     
  0.129748332093344        4.96200232903365        4.23558343361400     
   4.33490811607288       0.756557643902266       0.442554896909308     
   3.94473470490322        5.02175944997610        4.35383821159244     
   7.75889533060407        1.02763731475092        4.36653110077954     
   3.72778138949549        1.02267259426216        4.33832792425950     
   2.00547748215523        6.91740431937032        2.32798407558755     
   5.91839075382753        6.76643728884901        2.35104395949766     
   1.93493017028565        2.68524105457079        2.40696481370444     
   5.97733812903541        2.71716116657359        2.36974461739840     
   2.05403300714786        6.83599500313341        6.37566136638712     
   6.11637337757369        6.69268351346441        6.22921035202159     
   2.00472638828191        3.03854445697839        6.33475626837388     
   5.95288662595376        2.87555503447424        6.29234926580319     
   2.51639329040032        7.07016203359075       0.407096968011096     
   2.30815045291474        4.90579199130492        2.14467564513917     
  0.137196255307374        6.77231151532503        1.98234796987234     
   5.72295436749028        6.64113993406940       0.460630780776722     
   5.78493964779856        4.70195833736783        2.42837684687236     
   4.05817362163706        7.09835193208263        2.72011986643330     
   1.50796820808038        2.74560347702923       0.519779955016188     
   1.76831268361569       0.886397121235759        2.68965575406200     
  4.750785278499317E-002   3.02406870905605        2.62681995957053     
   6.11667205552148        3.04999478670076       0.556503875035207     
   6.18892029149996       0.841977551560489        2.06083427148695     
   4.03287209764480        2.51245649368164        2.25804394044191     
   1.91784432145533        6.46857917166574        4.40344950880817     
   2.35596188676333        4.89789367663719        6.61681375562165     
  8.084484695459460E-002   6.48577872643364        6.55417803826039     
   6.41800161182212        6.71110042040597        4.28493227770146     
   5.62012888275156        4.78301142268801        6.16699719956408     
   3.98857363041737        7.02571581061105        6.08106439120744     
   2.44531567277598        3.07408791274951        4.41691609602132     
   1.77012498164853       0.991650201822421        5.96443495900540     
  6.972133120703744E-002   3.29783832155379        5.97284035564353     
   5.77444036826483        2.43471433676023        4.48327653765552     
   6.26444239404077       0.801847612853749        6.48292414081638     
   3.99193190855245        2.62620479807796        6.70542581447578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.956564497093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.948384256488478       0.551053301821413       7.899874962271466E-002
   1.62572328054986       0.375758612328523      -0.198394374800928     
  0.793587990288624       0.556516455617925       8.537181033409569E-002
 -0.472460142640717       6.372709456658615E-002  7.276345255172019E-002
  -1.06400367405780       0.439940372461078      -0.570529801034349     
  0.407457976507628       0.138256852541752       0.102472610728969     
 -0.284611209300091      -0.680404496313334       0.245308039856719     
  0.705191425525598      -0.292351457372437       0.620249672865966     
   1.95517588180002       -1.27225515617131       0.383289701165513     
   1.30308778903046       -1.11212037066751       0.371720874714505     
   1.23606898808196        2.07664071265247      -0.106363659670560     
  -1.17272761828360       0.705427919206740       0.784606482428953     
  0.642455043140170      -6.691841487127197E-002  -1.13952894990255     
  -2.76996330266459      -0.514066466622627       0.284049564916157     
  0.409012295832347       -2.03994331481200      -0.215759105379601     
 -0.620341023102897      -0.381952999661180       0.967934891990838     
  -1.18593358050791       0.443007283199622        1.64574051885128     
 -0.954415346547750      -0.532605723921607       0.532375254563736     
  1.884549446984592E-002 -0.831843543251134       8.561599534120136E-002
  6.405650605288496E-002 -0.298222558460982      -0.502935062898443     
 -0.148219942698269        1.04884679791582        1.12469947887624     
 -0.538013318581040      -0.290508511027054       0.284517787920060     
   1.06424049684486      -0.116068330559980      -0.871310670367081     
 -0.391348293166579       3.599957378535048E-002  0.160204277947719     
  0.927100781859734       0.604039684812620       0.827544581863322     
  0.498684308181232      -0.374059043414705       -1.84689949881094     
  0.273501903089245      -0.435883477830016       0.539507859834252     
  -1.02096380660179       0.142172341470169      -0.407736967924809     
 -0.314864310025646       0.278879810726233      -0.616609373769663     
 -0.738465879429719      -0.189722515034595      -0.229356567733464     
   1.72892383563547      -0.159447802029934       0.362102600967320     
 -0.384033095292361       0.823613689549067       0.520060160597330     
  0.252862811799822      -0.236116084785555      -0.450807454306539     
  0.854693622307668       0.358392728960849      -0.733600047882154     
 -0.655150681561837       0.504650057117923      -0.309566562427520     
 -0.523995601622356      -0.263259446011507       0.146147837387135     
  0.572136906719795       0.303263318347792       4.487327392555069E-002
 -0.507250501721448       0.347716395519454       -1.59457043881274     
 -7.824185485844129E-002  0.459207328199909      -0.170361357912463     
 -0.557447825956864      -0.157261743436526      -0.311002950460003     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.3544938773848        11.0403820273985       0.341523375276405     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.59168043278475      -0.864253776537068        18.5960892613998     
**************************************************
     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
--------------------------------------------------
  4.117974642498145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81219758612942      -7.811534419250035E-002  3.105400673729540E-002
  4.932388202644898E-002   7.88709308002737       8.235286188796148E-002
 -4.059142659708410E-002 -4.421105478649967E-002   7.81301760813938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.183739559600210        4.77219258154392       0.493050042065069     
   3.97313347170403        4.71189411231416       0.481735708405547     
  0.158124291676323       0.724890044296252       0.386392767127980     
  0.152184552283462        4.98987015269441        4.24093124734402     
   4.34540442370140       0.893197494491427       0.408812283608770     
   4.00595833195951        5.12197028897738        4.43060778916274     
 -5.264557187605812E-003   1.16600318554655        4.30284152751924     
   3.83004648629240        1.06699257650013        4.31269225187256     
   2.02900721711165        7.03165146236091        2.51369495223455     
   5.99745356900252        6.81262535613099        2.35220470465109     
   2.07532527033971        2.94573123257528        2.42147880619075     
   5.96989225678124        3.00393864343685        2.48348052740063     
   2.03632087191693        6.81375593884701        6.31226613041574     
   5.97235805017737        6.78111598340144        6.22510654713285     
   2.10221839876253        3.02763382364335        6.32095658342512     
   6.00470719126408        3.00507995700348        6.34829184695436     
   2.38649402102748        7.24072162951744       0.519317560173460     
   2.27866025803053        4.87563136968170        2.28981081905037     
  0.141627485835354        6.59365151689412        2.12277903873911     
   5.80010179208328        6.66037521957529       0.389195285900268     
   5.77689421170266        4.97979593721589        2.71528980257447     
   3.94790322205033        7.20593153196220        2.69287033653073     
   1.78863267032167        2.80407003255952       0.444453706225992     
   1.73519749265862        1.03521261048487        2.62043013512753     
  0.144576363525208        3.20245363582621        2.77179189632541     
   6.21508552686438        3.20927376001581       0.335586795079765     
   6.27838493325415       0.939208427259531        2.12269826217332     
   4.02380044083180        2.66605746226432        2.15385260638262     
   1.95425475060548        6.66150629765728        4.37336267777375     
   2.19980930581886        4.91136357523494        6.61721328841876     
  0.176894639554711        6.61105872319489        6.69906020974505     
   6.50790734650396        6.99055381298156        4.34648936258456     
   5.44447898089362        4.84464455207907        6.17451435760254     
   4.23795423562554        7.21598965911811        5.92337295409680     
   2.26797675492971        3.27880440599512        4.34344086430613     
   1.62821044948392       0.970067229499318        6.03167351240382     
  0.123179684333776        3.47181777063410        5.96729091311081     
   5.65176987289996        2.76705962996150        4.31970395298430     
   6.43666136964281       0.932356208936573        6.34062524782691     
   3.94585560263006        2.58980354067600        6.55905625251551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.267825097690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.857384831675698       0.748631797539027      -0.223147769464209     
  0.141569082889591       0.261781547980481       0.305006533939620     
   1.05860350988547       0.383513231173319      -0.828328349792914     
  0.168799814049644       0.577575557328535       0.143729697682470     
  -1.06830572505754      -0.168117138014853       0.162156047949077     
 -0.694207191176902      -0.463251672038956      -0.979430104431697     
 -0.125421818611349       0.262222824424975       0.512028932484201     
 -0.201158506152003       0.618920225971863      -0.276311055366213     
  0.696396559380458       -1.54030506994876       -1.29391701223111     
  0.380587450330029       0.905849266439057       0.990567499254673     
 -0.181691365301920       0.350707906554228      -0.221557904133811     
 -9.722494545639387E-002 -0.704433361385415      -0.599084301519226     
  0.385796420463620        1.33891206253258       0.707512712880344     
   2.69323462462413       0.858677493077271       0.658009423635755     
  -1.72806568831569       -1.41036227035830      -0.475060549313612     
 -0.505098107105121      -0.826016039216637       -2.28194732833260     
  0.116943437404253      -0.100221570578771      -0.281222902389759     
  0.233566045779365       0.644952381947896      -0.683632856496278     
  3.684565164512948E-002  0.385857397048927      -0.327525692080852     
 -0.702617782848446       5.567468542916633E-002  0.305763899779784     
 -0.351122939291922       -1.03883777684315      -0.575603667845302     
   1.64399849610511       0.118694172422095       0.288970814155160     
 -0.125986843813170       0.105041391988324      -8.452097867774618E-002
  0.103947594483700       7.476256520146468E-002  0.253764098225096     
 -0.948449205723953       2.879417589555662E-002 -0.840746134352347     
 -0.355497151146159      -0.404622802089301        2.16028454988844     
 -0.497128853673687       0.102901409637874      -3.132436547193956E-002
  0.453490872446565      -2.639022102634925E-002 -0.615657080492977     
 -0.355093994708761       2.332656230367914E-002  0.581879624801800     
  0.986713119228086       0.730129657449904       0.151493042089358     
 -0.670302321309288      -0.578466731534346      -0.257145050709967     
 -0.963559078872485      -0.360224439889250       0.123353296008018     
  0.355215146644683       0.168961112334676       0.137706421780543     
  -2.25021163014462      -8.524833117818031E-002  0.432854885407316     
  0.940516014615113      -0.493239689626142       0.795443339097068     
  0.931624355448300       8.705903771370402E-002 -0.241280575586979     
 -0.486571329006107      -0.689902569998383       0.843176766843723     
  0.221986403752780      -0.120973814523750       0.511097753163062     
  -1.03749846074235       0.363162621245932       0.817338876305156     
  0.927138962963676      -0.184945478753032       0.239099967906604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.316957928693885       -20.0718413260983       -24.1542314474715     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46411829884789       0.752928139606593        9.84856438138135     
**************************************************
     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
--------------------------------------------------
  4.117974642498145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80630780538287      -1.694163207852318E-002  5.391046114571170E-002
  4.953759101400340E-002   7.91804843094440       7.877620374470212E-002
 -4.074406453522278E-002 -4.437730379060163E-002   7.84239728258303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.200455320763367        4.80509622912270       0.426026780007182     
   4.02076600655086        4.90209563738183       0.409729840266345     
  0.300603266673474       0.732633474100252       0.422347606529959     
  0.168482364033515        5.06437920422137        4.24832621061775     
   4.27484053048926        1.01495168836512       0.364715487738546     
   4.03342248399639        5.20741413494169        4.44578977965217     
  2.230648633290929E-002   1.16839070423404        4.24935189932501     
   3.93689327438301        1.15847605317968        4.26383378975802     
   2.24465536114173        6.97074523564050        2.46830612560680     
   6.07327480636173        6.95240775442159        2.52942889527494     
   2.19809147978844        3.20659514502986        2.38950105632800     
   5.92634086841590        3.13858171309598        2.44474535043164     
   2.08786481975902        7.01435156667585        6.32870441387220     
   5.99139804181527        6.94664722140646        6.36414369773498     
   1.99213825379147        2.79862894281194        6.28003675818819     
   5.94528750300365        3.00426340270525        6.20929250546677     
   2.27191246509675        7.29831627243516       0.492586869859456     
   2.35241275841486        5.20334477681673        2.18657673917146     
  0.128424511975449        6.56822654764227        2.20387218282299     
   5.55429750777958        6.80093894702588       0.508057306226265     
   5.60937932343747        5.06945874412250        2.68654908882884     
   4.21435262260783        7.30036938415489        2.73893922152228     
   1.98041215388577        2.86308916629645       0.400741956886140     
   1.80108621308792        1.07248681773387        2.64616215400188     
  8.524101397743360E-002   3.41826409041056        2.59786546608243     
   6.15686468527615        3.20198780184248       0.633718513738459     
   6.23914684009168        1.02707486818002        2.21716123576321     
   4.09582346884610        2.88189048095992        1.99944084302323     
   1.72693451214724        6.85521814249137        4.43497688397589     
   2.50496456538422        5.06299359117539        6.51540050397212     
  5.337935243124037E-002   6.59010893281028        6.62296634171506     
   6.22200135409567        7.19903324320748        4.42074821106370     
   5.65448549458276        5.05050903266614        6.20274820142017     
   3.86828930678116        7.24821771100014        6.00262143459978     
   2.40152916040911        3.27269620406829        4.39388330652483     
   1.79195737739685       0.975370909099985        6.02765652900730     
  0.112519852244748        3.31049119050944        6.15530583094775     
   5.67345488046619        2.96186307760048        4.40141782726063     
   6.20014648465299        1.04077387494960        6.51835618672724     
   4.05252586477958        2.60320734155366        6.48229496406457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.531186466003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.807214124174263E-002  7.447699861696247E-002 -0.204357304554125     
   1.08470312708594      -8.011589691476612E-002 -0.177588326449006     
 -0.754036360074718       0.729567106951118       0.171961348036451     
 -0.597256252053570       0.322707103819767       0.797041319836394     
 -0.127301354795228       1.865007662798132E-002  0.552241658564820     
 -3.358200424038318E-002 -1.271566857727959E-003  0.584231134999388     
 -9.828442378906893E-002 -0.195551164886728       5.418710662812953E-002
  8.509273221342243E-003 -0.175127575977628       3.135652913858131E-002
  -1.36067533799366        2.13460476391379       0.130969352281579     
 -0.994724257790130       0.398826423956110       -1.01255081199609     
 -0.897405110289822       -1.19832463318587      -0.151695626588976     
  0.466982289998144      -0.369617469135284       0.543646560798865     
  -1.51502888123142      -0.976948762291214       0.549028125173598     
 -0.609021255366598      -0.150757422507173       7.717206302320585E-002
   1.93547368316716        2.22491451777402       0.615334147368992     
 -4.259534863373277E-002 -0.207420793405209        1.90137667038959     
  0.706478237430390       0.106558931780706       0.424957819698322     
  0.553142577233128       -2.77739915369062       0.177296788538708     
  0.536879663755287       0.439064370081342      -0.502562902915688     
  0.936578433155145       0.344466272694902      -0.637785188425562     
  0.492265754848413      -0.587716971471135      -0.104658794936841     
  -1.97691033358705       0.207703105233026       0.365347961123926     
  -1.03672988185571       6.398430261511512E-003  0.142850164319046     
  0.423667603560782       0.412712749414100      -0.188500220113658     
   1.22071410950084      -0.208701614294181       0.429099092755687     
  0.478504771424089       0.562434976268456       -2.11690321450460     
  0.546228861358467       2.331250302644854E-002  0.139575492252686     
  -1.56232034728276      -0.323846194679118       0.753762333868236     
  0.535866792401796      -0.380269267344615       -1.13556015192796     
  -1.04372288242397      -0.433461799794985      -8.660155269903597E-002
  0.824801354666860       0.397630174828554       0.363385415203591     
  0.751110443086407      -9.986900472554216E-005  0.818756955343756     
  8.004498366020163E-002 -0.819358035497028      -0.119917696438188     
   2.42852117795966       0.691781658375234      -0.252076638054838     
 -0.545288703994593      -0.104602810202085      -0.894333847150939     
 -0.679047076637077       0.333694453332978      -0.188034328486051     
 -0.410691305348488       0.153976920570976      -0.752591004521964     
  0.516861862191208      -0.493564032132315       -1.25761308130748     
  0.497083351659081      -0.258127288990872       0.133715363790159     
 -0.657584674708612       0.145896428596485       2.321707553438210E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.86052099780632       -35.1922827396888       -35.0262236766957     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.47197649369862        7.72351166287200        1.51578077771403     
**************************************************
     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
--------------------------------------------------
  4.119335286190972E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78098066560890       2.260332718544963E-002  9.287456309149064E-002
  4.914219314179215E-002   7.85691286195848       8.067126117752026E-002
 -4.042901960279084E-002 -4.403416559772985E-002   7.78175759063436     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.265280807796246        4.80257977545622       0.334490083729146     
   4.22175463814563        5.09604012571427       0.314632105073804     
  0.386492761553049       0.857499512889164       0.411735182220361     
  0.120058162002693        5.11099472349262        4.31768018653117     
   4.16657690549432        1.09895087328067       0.330043489134606     
   4.01613331544756        5.20679880662368        4.37236374650895     
  8.889768315291632E-002   1.14681701314512        4.14533394585973     
   4.02208447575546        1.28951609303512        4.20518633486039     
   2.07481504336970        7.02835266891512        2.34986333108886     
   5.95919579207657        7.07186922292928        2.48304222863517     
   2.09913799637485        2.95459207636307        2.27601729730393     
   6.06191237603142        3.07565601330839        2.30990806112361     
   2.09796140100392        6.93179973597475        6.23833049131270     
   6.03620603012357        7.04806137751909        6.47610813769448     
   2.07938077666638        3.07855436297974        6.14377744069563     
   6.01893821653158        2.95189636136897        6.27296326052697     
   2.69229740994268        7.17621400294464       0.467270466672162     
   2.52805058089446        5.02366115159417        2.06651642581278     
  0.250272265768515        6.78772642141469        1.88784282821127     
   5.73464213359833        6.91049012711151       0.570738354518217     
   5.85660089782107        5.02597956693284        2.57946771201516     
   4.16286813863363        7.22596225869325        2.85213909251620     
   1.69294635920298        2.87128372401242       0.278539267639833     
   1.89315803408024        1.09142825395829        2.37684847114746     
  0.123001319037481        3.41468459282323        2.50277632690980     
   6.07263571547874        3.46377225879035       0.503541485522330     
   6.30960197149688        1.15834737426009        2.16499316687858     
   4.15454040912087        2.47440957772878        2.10573515168925     
   1.97459461264900        6.69279710880669        4.33106613302252     
   2.13487339820718        4.92211149320502        6.40503608606873     
  0.124260529005093        6.71277292862231        6.76453188065186     
   6.41547316758245        7.11103740261898        4.37184939508277     
   5.77114306063923        5.07688702610206        5.97067528464551     
   3.98998321450545        7.18342318514928        6.04906902874048     
   2.43161892294715        3.21506563771842        4.27137054503672     
   1.80550742748906       0.979699643877650        6.02980825002644     
  0.148209779905529        3.22619588200707        5.71333423312449     
   5.89402871857365        2.57503385957724        4.37790539682384     
   6.22545745884111        1.15095036148536        6.68244667706752     
   4.04070032520128        2.79689151989465        6.47594977649543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.746170230414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.236921730559717E-002  0.791645900288017        1.08943547592425     
 -0.618908229977977      -0.420918977694847       0.724816789261672     
  -1.20756379873990       0.232331777573714       -1.34042092311853     
 -0.499694730055964      -0.327584620266489      -0.906697907108286     
  0.182288865937877      -4.816781479756796E-003  8.425251206380165E-003
  7.658511488531301E-002  0.236697262214966      -0.994985860566786     
  0.111578683102164       0.521848334366578       0.764010593588345     
 -0.610985746689590       -1.01471589489468       0.414475224902079     
   2.61065275094137       -1.42364178953293       0.277305198599405     
   1.69810729375456      -0.963658487032671      -0.931409185174987     
  0.665193964865247        2.20401104743852      -0.103366463977663     
 -0.928848364792646      -0.447578850270527       0.944128127264004     
  0.274964160819865       0.148826442344457        1.41001038175353     
 -0.191087141695292      -0.569286864999454       -1.37080264257027     
 -0.375384616039449       -1.65542721739157       0.176149073713615     
 -0.577811399214139        1.19911077083108       2.439457422529147E-002
  -1.50774933142433      -0.276275505307582       0.123023504563464     
 -0.525071913339509      -0.865768603558355       0.238202449565610     
 -0.156762695503533      -0.375135934966004       0.827417747823641     
 -0.491463482682120      -7.630422693641628E-002 -0.705751244796544     
 -0.826378513353415       0.720299515807965       0.754130936453972     
  -1.18571077957028       2.594734005211808E-002 -3.137500428919017E-002
  0.859297723605296      -6.125095645452153E-002  0.553626035885915     
 -0.797740125763592      -0.178947684986008       0.777704111411123     
   1.62341665862226      -0.352606294773203       0.353100109308230     
  0.544018316119548      -0.105358154786152       -1.45850010913223     
  0.602490895119044      -0.714004042480957       1.894423168415724E-002
  -1.15808193711437        1.48761667838732       0.557566992134284     
  -1.05455992749357       9.876735159781486E-002  -1.10747741929442     
  0.560941298110282        1.30006973669618       9.206186557368619E-002
  0.676866188304377       8.660013698113465E-002  -1.10044105065986     
  0.297751566442300       0.839185591010486        1.05538638871393     
  0.447704657198012      -0.625510176897742       0.692601982088226     
   1.36568214915176      -9.769677541777619E-002 -0.334035511283940     
  0.184583398839537      -0.151979035384982      -0.800268056734437     
 -3.602726200417117E-002  0.529049423794380      -0.454994914497454     
  2.413964394606484E-002 -1.353967026274787E-002  0.880732740626617     
 -7.409045097768133E-002  0.804295878512931      -0.692502313442032     
  4.501062861921321E-002 -0.928666777346112      -0.205700897090715     
  4.237293297708775E-002  0.423079475649820      -0.215590518659686     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.0361883826478        13.5652397592827        3.97889959995085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.45978509622469        1.45557944158783      -0.308044468282212     
**************************************************
     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
--------------------------------------------------
  4.119335286190972E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01082049280918      -9.771738973476905E-002  1.663401960675277E-002
  4.847499863800540E-002   7.75780978520294       8.882873498906535E-002
 -4.028046774330933E-002 -4.387236703703198E-002   7.75316440258256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.636791520364330        5.14983744827715       0.249601607513162     
   4.48508148202520        4.81017297591418       0.169990337826420     
  0.354788818040470        1.23480563668205       0.104566424051517     
  0.149186863313063        5.08390087280103        4.09231830467220     
   4.43475712884949        1.12163739782674       0.232371787974682     
   4.25140949880359        5.05192602653476        3.93524584121500     
  0.337672961642339        1.34262554637827        4.06567786928315     
   4.43030400082066        1.03378480429103        4.04798632655237     
   2.27625491353727        7.03027518929110        2.30630579239875     
   6.44294296480340        6.98496498707518        2.18424510085242     
   2.22226492122051        3.13865018349461        2.13152496224719     
   6.29940317353103        3.12951253203155        2.12681677504651     
   2.27366074033767        6.98110090647145        6.11957317362307     
   6.24883193691644        6.77596505330957        5.98904865433754     
   2.30577099610446        3.18506909839646        6.02955495615482     
   6.20779173478699        3.14872395017197        6.02863055627908     
   2.48790581709443        7.44847196420395       0.251760294268462     
   2.65272751960431        5.09498135685304        1.87298870171460     
  0.256044380200144        6.79504434368288        1.86627203067301     
   6.08052310884431        6.75273539423580       0.321949279658928     
   6.36152914490983        5.05299655199752        2.56403966345092     
   4.29352563835580        7.08825091032357        2.64975803269529     
   1.94542342307232        2.92984386191676       0.193027967242550     
   2.11697998372245        1.18514022038005        2.27016246479375     
  0.364907927909894        3.27168638786832        2.42383246737837     
   6.63469728460813        3.58831883146071       0.191715141503721     
   6.51968884940855        1.15956852355528        1.80664654428133     
   4.34888117255001        3.12232336791935        1.82714976844799     
   1.85851864211896        6.63086390589332        4.15855462970274     
   2.64728224088939        5.05349858914957        6.34917838068643     
  0.371926164775485        6.67627566683386        6.29269265679086     
   6.55904649757495        7.27758696730867        4.21924862628690     
   5.98766413002418        4.94625708104193        5.57006791536396     
   4.38633637298373        7.12890055577082        5.75664430505081     
   2.56389207995271        3.33493731600671        4.05434888623387     
   1.97676178972908        1.11744668845282        5.64400233301663     
  0.264007971370273        3.35188744200604        5.67506518047819     
   6.24537438553347        2.68665831541494        4.00096036409691     
   6.45722122445193        1.15896452502098        6.19646776482065     
   4.32512405251688        2.85986434273394        6.33767234261010     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.009271089453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.607009298965536      -0.440130921568740       0.115319290082069     
  7.783369106002249E-004   1.39026197117586       1.709621471464855E-002
 -0.344331122127580      -0.773348773055388      -0.184150026221875     
 -2.636685439055665E-002 -0.235013373274875       8.293394919029185E-003
  0.157818502555250      -0.654776895718508      -0.220539530959774     
 -0.486467182649467       0.133244471410483       0.272661943311512     
 -0.816901581661248       0.198049363260258      -2.466946721455622E-002
 -0.228763298961045        1.30708160785979       0.584546319194695     
  0.139837790566121      -0.504755462007381      -0.811157810239650     
  -1.45398809518078      -5.651895600612942E-003  0.565687284689630     
   1.47664247411732      -0.320984848224641      -0.104191292515578     
   1.51473097196063       1.492573201658825E-002 -1.635575260548542E-002
  0.629031322487310      -0.168842797437265       -1.26441103705429     
   1.26572168303306        2.06843138375610        1.69996721367279     
 -0.323315781984431       -1.18412847633492       -1.01466684823089     
   2.15950944522061       -1.68287702993884      -0.653647766515711     
  0.366156838069675      -0.311211913248014       0.334473516475134     
 -0.899802053400549       0.175537200797838       0.112307789768068     
   1.57871601821712       0.648822641084715       0.121616540768471     
 -0.672367174585819      -0.416116795148858       -1.11444600781158     
  -1.25913386736982      -0.350296813424853      -0.335735140280585     
  0.229826612823524       0.212342442574215      -0.830837536512802     
  0.656840594257415       0.492963715185730      -0.459508029735342     
 -7.419970370552965E-002  0.189721152512858       0.688508358850135     
 -0.560588875426986       0.140382441240283      -0.293369237089814     
 -0.257515554211830      -0.598676247317886       0.187767039300291     
 -0.445233834171569       0.152957694738227      -0.308670438700589     
 -8.203903451953769E-002 -0.923784053456178       0.182333819572472     
   1.36290848427060       0.901581777999178      -0.541155631034001     
 -0.329442717310228      -1.262410705794380E-002  0.257327131212296     
  -1.20617755948042       0.199699639565084       0.107209401544549     
  0.446183854822031      -0.456538375930973       -1.41462183600187     
  0.281735629490588       0.151216678768589       0.416035224116778     
  -1.43190660814989       0.158328235940197       0.425116954124189     
  0.300444563935861       6.116868767212999E-002  0.609635860838242     
  0.642783716236934       0.569048201638836       0.795321116106987     
  0.308269492750437      -5.866124925135120E-002  0.679479161363114     
  -1.07966493671814       0.266470233767943       0.295163761717109     
 -9.296857008830053E-002 -4.681568018539550E-002  0.923147511268109     
 -0.841764933801885      -0.278393892718435       0.190804320493476     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.5146371194799        2.54866695253518       -6.65523949495892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.813315005734569      -0.843326728165346        10.8696667473795     
**************************************************
     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
--------------------------------------------------
  4.119335286190972E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75657493378859      -7.496612185603076E-002  1.423600975545710E-002
  4.956896164648913E-002   7.94030026275613       9.989879121423102E-002
 -4.079884088388131E-002 -4.443696466858060E-002   7.85294060693581     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.547825972252020        5.21028579652713        7.79659677717985     
   4.46254055895787        5.21735208415513       0.120385666548455     
  0.512093886028595        1.12377335785586        7.68173505112103     
  0.413936952575605        5.18322681442554        3.83739719644408     
   4.55771100063829        1.31289815681894        7.73215732332758     
   4.37848128023529        5.47004169443392        3.79049232736850     
  0.332177522433219        1.45419741433857        3.87890304794952     
   4.15141783470326        1.24584291521658        3.77062340239004     
   2.34290932468941        7.21258273209341        1.91116612449284     
   6.37929828692739        7.19036414886280        2.04011196316998     
   2.37515769862112        3.18980442768554        1.85934781084178     
   6.29040336653323        3.19305256073998        1.94838242114220     
   2.42411318238705        7.18608002736002        5.75313167961647     
   6.37698708474373        7.17851378031444        5.79197366635795     
   2.47585531677816        3.40411876921549        5.88287135762116     
   6.30049492658183        3.19850512803390        5.82204526167988     
   2.52272999907410        7.50426922095495        7.82808606708441     
   2.43792349087843        5.23240038884799        1.49664361902152     
  0.348346739823465        6.95843125536961        1.70731167284345     
   5.95508137141126        6.98476134881236        7.81645578375800     
   6.09692769949492        5.21119638110431        2.28255042800675     
   4.38627284941644        7.38672362069223        2.15028907990791     
   2.00524931409534        3.12414942452183        7.78885264719236     
   2.15336860961774        1.24332424318545        2.08197435908866     
  0.428848612320986        3.38286712029510        2.26250758963796     
   6.31848507021391        3.72074939446262        7.82677297516510     
   6.33509770692866        1.23353187393171        1.56005147561993     
   4.20102310200457        3.11678046254500        1.62389436790912     
   2.26257093949633        6.87427368088104        3.73204362320215     
   2.62048973255622        5.27908892533966        6.30010247052302     
  0.574884326269199        7.13732846698097        6.04624961151355     
   6.67051002280424        7.47381402608411        3.91988593506339     
   6.09598375829155        5.26582070232420        5.57947518736396     
   4.44674014964884        7.37302220778866        5.25294153669758     
   2.56228503471247        3.85252175957354        3.94543617591232     
   2.19484104956455        1.42063821525800        5.58646151366218     
  0.457389271172360        3.56341355900521        5.55567932895088     
   6.05022183705502        2.96228481521213        3.88045846942238     
   6.50172455783188        1.24466166017353        6.09601597473528     
   4.38561946929581        3.10780443365469        6.20492416882766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.055844958712     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.164383232286719       8.996887845320764E-002 -0.301399903490582     
 -0.474751815089285       0.247431993710301      -0.837084166393425     
  0.870720602970374      -3.449231019668979E-002  0.187446088553895     
  0.164115673609926       0.717278433087724      -6.854231574757154E-002
 -0.961052668988021      -0.919070597795974       0.360469709719235     
 -0.652798155106256      -0.938380594319278       0.963070851033671     
  0.695814835304255       0.102659507474783       0.128016833073221     
 -5.685801546865801E-002  0.599131539569660      -0.418377830801523     
  0.600440289202800      -0.112247949202961      -0.996671524192055     
  -2.12393463752860       0.736369861083067       -1.17247358274883     
 -0.951972618327081        1.50567598750754       0.369147689598336     
 -0.736245894572715       0.680385992261559      -0.274513808046121     
  0.592188486750545       0.372303013666013       0.708323288123267     
 -0.595817721783586      -8.994192885740146E-002  0.515435030482709     
 -0.601523422157246      -0.647924662501724      -0.378111334470767     
 -0.792779194765717        1.58098934024964       0.300897121869701     
  0.390625643167155       0.473394942302053      -0.130515781590409     
  0.292065127903710       4.607192780709189E-002  0.565430967014273     
   2.00169447846372       0.436080798347297      -0.481022141760448     
  0.454976096578147       0.344637600626165      -0.550733660489457     
  0.392205338839442      -0.394616597568903      -0.332879332870268     
 -0.148218061022396       1.052797015077973E-002  0.283121263208559     
 -0.283657099864071      -0.939878482863678      -0.151722797682191     
 -0.253693491708207       0.234792630292190       0.693576910435718     
  0.161422074373355      -0.249196297955906      -0.426176027124434     
  0.994350084022263       -1.38783499270048       0.617562941708273     
  0.752455405231092       0.536327843912408       9.243064870618135E-002
   1.52119476882919      -0.292320382994665       6.709746225635935E-002
 -0.610174707169168       0.193528654358588        1.53255446271357     
  4.349414808716858E-002  0.761935395608224      -0.535883207799808     
 -0.640082053227289      -0.489536755927508       0.255541893447284     
  4.340588285904371E-002  6.746896954787163E-002  0.155082528732954     
  0.377363031571913      -0.415528473808556      -0.401545889864770     
 -0.825557982568878       0.330227501862858        1.33303091711546     
  0.484678215591319       -1.12900962292442      -0.150199646892185     
  0.321991933121065      -0.818679518356116      -0.920141957127608     
 -0.139247148346047      -0.315580354682425       0.308730038458666     
 -0.309326840200198      -0.773654816370602      -0.309182810383910     
 -9.229708724265252E-002  0.157935635673802      -4.429176749571079E-002
 -7.501835904983302E-002 -0.286073592494131      -0.557307065993323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.355138178889327       -34.5600990151360       -28.4404022391867     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.47332199512234      -0.706473226882288        6.36810346369237     
**************************************************
     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
--------------------------------------------------
  4.119335286190972E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83623805122543      -7.801588541623699E-003  1.476153046202575E-002
  4.861842512755202E-002   7.76745864944816       7.282670853367609E-002
 -3.987841337630933E-002 -4.343446058382537E-002   7.67577717791685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.706912981084606        4.99630910449344        7.42463726185996     
   4.57207072361467        5.05298118113938        7.38142525228734     
  0.545777095112125        1.17497222496276        7.64093970451834     
  0.465612182993807        5.34225849499595        3.68984067807458     
   4.43584342990113        1.13682255490204        7.32962783742659     
   4.45194643554138        5.08586682432991        3.74757262405767     
  0.347863102107926        1.30127261645059        3.66014696833860     
   4.33500119686276        1.38122777135541        3.55553243209701     
   2.61851064074929        7.05362063141831        1.78344617095594     
   6.44103195529988        7.12590678695531        1.78592202279332     
   2.51386350694205        3.30884028617504        1.74142386490994     
   6.42192833763041        3.28944650116870        1.67086942824096     
   2.56658057077893        7.12831105388756        5.57230593789048     
   6.52962737180676        7.04786563542176        5.61285638513945     
   2.43634812261350        3.18903363569635        5.59837442000887     
   6.43990124721590        3.20761261214551        5.53526164270148     
   2.64987878970966        7.31742548076088        7.49175554002314     
   2.89668416096771        5.20000551332945        1.24945547548275     
  0.572546869601749        6.76356471176561        1.74034931279566     
   6.06708944819178        6.89804035753996        7.51822837046569     
   6.21150071072785        5.16152377329314        2.08205872406195     
   4.45907926731138        7.41544400083135        1.81525012621432     
   2.25719634902682        3.01064393082763        7.54622799444881     
   2.28667101643610        1.24527744693743        2.03107680042880     
  0.499227557362509        3.52663848669924        1.83023807529202     
   6.67029249989400        3.47101050014970        7.48807872621547     
   6.79207144958989        1.15679054595385        1.50856961223394     
   4.45601598997765        2.93107699334643        1.40706347466920     
   2.35664071239727        6.78475282633965        3.66773734868315     
   2.59312309087284        5.16618652849458        5.81155631236246     
  0.768258824079137        6.86714743292905        5.71839620749754     
   6.78058006710637        7.25154254818613        3.81040690177428     
   6.20848733032135        5.12274083117866        5.33972916442462     
   4.47410262859738        7.13005387244522        5.36173095459339     
   2.76134474336727        3.44925742432797        3.60286275860511     
   2.45883966766237        1.21379133964972        5.30565179871121     
  0.531554510314422        3.31975733281191        5.28705658448087     
   6.02764290138579        3.03369551913516        3.52754602066265     
   6.49240162991914        1.26987772454954        5.83188423816414     
   4.43604123410316        3.09081940181304        5.77336032402112     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.214843391412     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.205286426202253        1.03652913920636        1.01075395495113     
 -0.347257042867268      -7.206467745383414E-002  0.267741957370685     
  0.967036937124577      -0.285470274109246       -1.07765056475656     
  0.408557086632264       -1.23427451901028      -0.535742014048524     
  3.230480892519542E-002  0.220884222142949       0.568701402328208     
 -0.211951235675480        1.02373076702413      -0.407424647939528     
   1.41127597604005       0.712051017642645       6.834277409619555E-002
 -0.795263045117756      -0.797767285119447      -0.224766954019433     
  -1.06465531428304       0.251019012245402      -0.489610710609211     
 -0.483143977091484       -2.01385631166076       6.842948214842173E-003
  0.319274055440995      -0.693330523749560      -0.871645587198449     
 -0.402059294602681      -0.667423675287862       0.361072416438651     
  0.481864773853371      -0.926221297089841      -0.226006085051473     
  -1.13916095070966       0.439799766321832        1.29111151571589     
   1.10008986016968      -0.188890677423135      -0.515122699206979     
 -0.627447040758200      -0.494830819684717       0.355736888941136     
 -0.105233579151554       0.722364275031473       0.768742844135511     
 -0.687087849193395      -0.618607239745262        1.51769344090048     
 -1.605634469040904E-002  0.279438464300775       -1.26825570532218     
   1.18025026031214      -6.284210032981270E-002 -0.269494901685048     
 -0.510757997062239       0.809969774599787      -0.355958237720765     
   1.55249796096093       0.160732404910629       0.841033693225662     
 -0.742934857547355      -0.647825401796886       -1.36109944134910     
 -0.832423146317839       0.799068885764594       4.362582342812800E-002
  0.810314192705040      -0.265330463031748       0.720203041003612     
 -7.899222916958216E-002 -5.998691921654879E-002 -0.682306192904152     
 -0.629184032331729        1.83602908569771       0.666959946019132     
  0.303889134697148      -7.737761434804817E-002  2.841513504921751E-002
  0.601874058722805      -6.634633734288166E-002 -0.624360791640723     
  0.427481060302393       -1.08342117476680       0.154100199093618     
  -3.49507271688819       0.360886803332736       0.558943913085061     
 -0.625169252299276       0.539497475364427       -1.48130087343288     
  0.983119526695518      -1.760284195290812E-002  0.153443859884477     
  0.989652815903111       0.411849674177329      -0.205714804471505     
 -0.194543621241707      -7.554382343425209E-002  0.786170490214196     
 -0.189456222965665        1.26503867642266      -0.206142994757459     
 -0.389610912342560       0.157368039642359      -7.757795488132699E-002
   1.01370398726925      -0.531829280452023        1.12059113014303     
  0.547506906073796      -0.118358495836342      -0.234840001911927     
  0.235393155791731      -3.360810008300184E-002 -0.171015030019896     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.1055114574839        26.5383038060680        27.1771028042587     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.24577104973223        6.21623974405539        1.10429760629538     
**************************************************
     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
--------------------------------------------------
  4.119335286190972E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99972026586090      -0.120279348476283      -0.131971518208273     
  4.810452126152129E-002   7.72797126302270       0.124154139425851     
 -4.054252497714879E-002 -4.415779249970661E-002   7.80360504863032     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.712528043467595        5.06713770966963        7.59755017853538     
   4.73908944310044        4.75596958598622        7.59445096297511     
  0.545016744770334        1.05624687073418        7.43532851143283     
  0.415719718682597        5.23321442756846        3.63935211136395     
   4.63504130406619        1.05342291780302        7.35953641148826     
   4.50446005446936        5.23389382623194        3.52962098920042     
  0.611627404300823        1.63457861946380        3.56941874331017     
   4.46431338978960        1.22931306568616        3.47027428396396     
   2.59671770663139        7.01248737866589        1.67559830193822     
   6.58573413783916        7.01318736169422        1.65751313879847     
   2.66324138831161        3.20386939293994        1.58380174028087     
   6.56752138281511        3.04477784528504        1.41992305370003     
   2.56495001479819        6.95661563150661        5.57487373183484     
   6.55582967948341        6.92244263392041        5.53804507859630     
   2.61270127830251        3.08027322467167        5.68515226006576     
   6.48384003681979        3.18677290292592        5.38630534508087     
   2.57104686735935        7.32365891116128        7.60528431815759     
   2.81140190135236        5.13159030175249        1.26796996999627     
  0.612591573906948        6.83694154706769        1.50603429721683     
   6.21281424160099        6.71560040163766        7.48648633310465     
   6.37700172018608        4.97623318531869        1.88821024375762     
   4.62113430950088        7.14176698736297        1.84515544249965     
   2.21490641946478        2.73822334935605        7.52647119993942     
   2.38474177252033        1.22109992667689        2.07452547787255     
  0.772040695550188        3.27009365941292        1.82268337770548     
   6.90405476847360        3.41494576062047        7.34855866190218     
   6.78488655623653        1.17075225171624        1.21588473718898     
   4.56319274595593        2.84648407946075        1.22450566648599     
   2.47273441980311        6.64314974973051        3.57930248189647     
   2.84041542037248        5.16088866730450        5.74780153167500     
  0.594064243113970        6.68797714146561        5.99456650081824     
   6.93216760146595        7.25689038803055        3.51273602038588     
   6.23982391509145        5.03884965492886        5.22918043924526     
   4.38112293032086        7.09780022884708        5.10928597481761     
   2.97536855641414        3.30303980358363        3.52407454489941     
   2.31452828914562        1.20597162923427        5.41606409813742     
  0.549477049603842        3.35150047169823        5.28057871511300     
   6.35242565789160        2.86343105553744        3.42156148424763     
   6.75209507675696        1.07237811840602        5.62058251361597     
   4.67466537453789        2.84362917801692        5.83393371265168     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.986357965048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.609786042850524      -0.321637808673006       0.143183023384572     
 -0.484424711404398        1.11350805630821      -0.823868892300455     
  0.243020887594643      -7.003471314554942E-002  5.815890500816683E-002
  0.395210954014019       0.467177048585157      -0.111553890439226     
 -0.595079636777236       -1.08417953701655       0.233337534361787     
 -0.500663599588496      -0.461127638751689       0.314304181372601     
 -0.513458792140591       -1.17924598796885       0.134390608454092     
 -0.164422752287609       0.261195016463517      -0.129612936988728     
 -0.127078825377236       0.640818484164674       0.360763758989376     
  0.550648950795942      -0.467483453531900      -0.719184441293527     
 -0.513063248979369       -1.17305219988393       0.486586242150344     
   1.09135984795468       0.504923996379727        1.26953811805142     
 -0.901765399410333       0.610294700646048       0.324558052815092     
 -0.213265691323242       4.139346822078032E-002 -0.559805782609227     
 -0.186050045701294       0.874982655960528       -1.14564512188845     
   1.79435032020511       -1.30832794599300       0.450779259172583     
   1.07835733946452       0.361480699435483      -0.147347069205341     
  0.591492016492841      -0.998088581170599       3.369679165952853E-003
 -0.793432759944364      -0.237333958668242      -0.125549261628213     
  1.556233604579731E-002 -2.913904837129374E-002 -0.384432924585939     
  0.117387853542685       0.377796334861570      -0.478069084267480     
  4.096048456045866E-002  0.284412579329001       0.195696878527263     
  0.662879436369043        1.25788069013046      -0.724636229275494     
  0.586715437403883      -0.134191552433458      -0.720114285179352     
  -1.80251043893176        1.00110291762233       0.604202484829039     
 -0.876545234765191      -0.512604972784805       0.289576744682277     
 -0.225792094913888       0.237489756274583      -0.109260832871600     
  0.533014891834940      -3.747497016233015E-002 -0.265280734857275     
  -1.08157002609302      -0.242986858482578      -0.107379718078315     
 -6.464485897009969E-002  -2.26491072431979       0.941701418287292     
 -0.848469047791365       0.553133210761949       -1.02849545193621     
 -9.421562928718480E-002 -0.559395303415031        1.14378082588621     
  0.620008771710625       0.284694072839598      -0.109311700578976     
   2.62942264544909        1.08191412412630       0.482785293712409     
  4.386320812679096E-002  0.425211927462435       0.979897571131590     
  0.196346205001941      -0.365993919050424      -0.950956055927557     
  2.529737182952738E-002  0.585228630943906      -0.252757316982439     
 -0.152711727165894      -0.271979986762830      -4.468653113704858E-002
 -0.196291145703395       0.680800289747486       0.462905046058498     
  -1.49494128828316       8.691989106526039E-002  6.276417431051676E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.5858344332909       -2.16531782506812       -16.1056991183725     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.43929663116146       -9.38829562294249        16.5090982268792     
**************************************************
     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
--------------------------------------------------
  4.152348435044981E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99855352209372      -0.165941845147922      -0.110067424428580     
  4.811795204352603E-002   7.74922735606478       0.147536390195968     
 -4.049148003936112E-002 -4.410219577079177E-002   7.79377994438948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.751935510460434        5.08118661390122        7.55620506368300     
   4.72916040278053        4.73030904820013        7.60017103745326     
  0.595221771987011        1.00441647387743        7.34512253044618     
  0.443792444399191        5.24613230391318        3.66445908601326     
   4.67968848802629        1.01881291993786        7.39226201556106     
   4.39729744830828        5.29129007701265        3.53351704148406     
  0.578636207709656        1.64188423890677        3.53483916478900     
   4.49140866966387        1.19669319666627        3.49730646809524     
   2.61136836498524        7.00130338775234        1.71186866067430     
   6.63934148991210        6.96200900468658        1.61002012715758     
   2.63100212270195        3.13416750255276        1.64371680537148     
   6.67032414987323        3.11838570380105        1.42667248417957     
   2.50966722408844        7.01360437704050        5.59131937149411     
   6.44873140086550        6.88735825879285        5.48078685492648     
   2.54304636042010        3.10193678705745        5.60683691894390     
   6.45555716353386        3.12143060744093        5.34853459848688     
   2.80985351026625        7.37331889354699        7.56208590906369     
   3.06882028891544        5.01778332002727        1.50313206304485     
  0.635795603658110        6.74884967977065        1.41827303789726     
   6.32503619776931        6.68083144644159        7.50430860212585     
   6.45394891951619        4.96051498542795        1.76603193894034     
   4.59122666240994        7.14753001266512        1.99249573781911     
   2.34994192652042        2.87331307487317        7.52969226679529     
   2.54684815376141        1.18854472893592        1.98478142127085     
  0.559242791808816        3.61507770105049        2.04489519709896     
   6.81951872359006        3.38506290322498        7.31673713581298     
   6.73918547515165        1.17943213745380        1.15017308542124     
   4.65556463027986        2.86197731487915        1.04321806268959     
   2.33412551806385        6.71732146789049        3.69183755424418     
   2.86581050352947        4.91311505570809        5.85510512358730     
  0.537476550178673        6.80710170777233        5.91600507112544     
   6.86238905735386        7.15884063445663        3.57280598678980     
   6.47700796536855        5.00437362833343        5.18754581360801     
   4.73228420287397        7.17488906139759        5.17800623056132     
   2.99797542432168        3.37756488246343        3.60774952841313     
   2.31250003777827        1.15816818622613        5.26590342992103     
  0.624326733255763        3.37400487151663        5.19623360184847     
   6.40408115750676        2.70443650354102        3.43468941992959     
   6.70750912416489        1.16444126614216        5.62869533719997     
   4.45489401425288        2.95094847756902        5.84248827498084     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.013569525363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.355990768456681      -0.940934982322179      -0.358973714716996     
 -0.108420721930473       0.879590478428214       -1.48668864084071     
 -0.294216623811666       0.287933488674636      -0.191204644991133     
 -0.548223005038296       0.757946783854858       0.242206787713580     
  0.168460245428583       0.221996712461110      -0.321888358468845     
  0.833886257497687      -0.863923449337205       0.893706172309486     
 -0.736377630282396      -0.973328441216883       0.211390792283120     
  0.418652201082898       0.994708105290752      -0.192389021847124     
  0.585122267259415       0.443244829105903       0.228856287680137     
 -0.134533999505904      -0.247107494035831       0.561205924173029     
  0.556662436106111       8.437384622791111E-002 -0.334910393941914     
 -0.849095787015649      -0.796764692583531       0.689072129729677     
  0.722077287965889      -0.514029208772653       0.309390311825055     
   3.67509147044908       0.320190011468748       0.669654016557286     
  0.699629258668517      -2.278188372502784E-002 -0.718827903342947     
  0.884420825893267      -0.465400681877271       0.691899179117557     
 -0.593201121092268      -0.750966740629729       0.141383434782926     
  -1.22851180540658       0.462104486407260      -0.400367357048223     
  0.420758322625600       0.677583947816316      -5.969917053427253E-003
 -0.339390535708115       0.133674228712526      -0.605399554776222     
 -0.691775617848894        1.01392210632466       0.566862913699968     
  0.133494834618797       0.292209321532969      -0.272566962199307     
  -1.39754085571948      -0.115007814865957       0.235058339130239     
  -1.09130572070936       0.413460538747804      -0.296743708143985     
   1.40013195478464       -1.10675317944585      -0.815237508031066     
  0.651672986312143      -5.576864953517142E-002  0.165309906757471     
  0.900558383084463      -0.477650215893599       0.175055846236512     
 -9.633668182889649E-002 -0.285589853944358        1.43163657630208     
  0.197925718775985      -8.452977909493987E-002 -0.477842710718554     
 -0.675414613291265        2.63234929237434       0.363026068805418     
  0.444965840153684       0.198736380683402       0.219265454144340     
  0.430393784631120       3.448711123749306E-002 -0.673632882552608     
 -0.640169073586829      -0.373733325646051      -0.492204833502335     
  -3.49062383779003       0.243530403466575       0.310807875220771     
 -0.543641347275488      -0.740202152602973      -0.440695293704137     
  0.137230960503222      -0.201469720957875      -0.235677163327405     
 -0.374137999946052      -3.030790832527505E-002  0.217596635486760     
 -0.431031265346299       0.240260050650930      -0.165054168292388     
 -1.956593829765534E-002 -0.300115724514268       0.375718712265342     
   1.36891618947056      -0.984811100623268      -0.219407013892134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6541001075502        2.06191430420698       -10.5011411630152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.441108541561060       -4.88361371037053        18.8093726336540     
**************************************************
     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
--------------------------------------------------
  4.152348435044981E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97211807711517      -0.203488634921873      -0.109523718582840     
  4.834056748328309E-002   7.77195510988539       0.132175438304180     
 -4.036741677226172E-002 -4.396706950499801E-002   7.76990030842645     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.788808008456772        5.05720390481059        7.45451829466670     
   4.68887044740421        4.77362161000552        7.48235792903558     
  0.630970440661702       0.978743888247729        7.21695259444354     
  0.441180649351764        5.28957799357447        3.66100197116685     
   4.72269942437400       0.986171256921829        7.37827017376439     
   4.31266471668392        5.31377619135197        3.53731479791969     
  0.502263528695581        1.58045919017859        3.47811493202655     
   4.50359864986723        1.22053087879650        3.49901079185306     
   2.66821817546842        7.05524701642935        1.70911204400511     
   6.68603552411939        6.89734576676611        1.53046883492917     
   2.62492269117027        3.05163854007191        1.66684839967386     
   6.68380015994518        3.07717081318436        1.52806432026292     
   2.54988549091542        7.04643617075561        5.58142885781739     
   6.62621062280189        6.91928692869254        5.36071041341948     
   2.55870467469108        3.15665166350599        5.42481837502088     
   6.55355157281658        2.96159109128570        5.38267383442551     
   2.85319295399783        7.20357193366003        7.51058282612180     
   2.89920637743183        5.12369088858753        1.47976259785681     
  0.718590200309608        6.92436730059374        1.26268007449165     
   6.29742285870748        6.65137874384268        7.25486089442882     
   6.28742043651004        5.04903780608735        1.76265241842770     
   4.64223386747713        7.27783851749936        1.97255851205623     
   2.05404511414388        2.99617559556202        7.50659904848523     
   2.31657603381740        1.20229168890873        1.74990442203410     
  0.711633824688110        3.55925547999515        1.92129807815271     
   6.83473303942754        3.35032453996996        7.30385557972129     
   7.04208062910322        1.09328313600616        1.04522768339653     
   4.71391919554522        2.78611116465884        1.40802759327813     
   2.27585920247318        6.78902683501654        3.61695113900359     
   2.69741395837767        5.25961856796496        5.96877621667579     
  0.557667138398371        7.01378021430902        5.76041534590626     
   6.92393894785374        7.14498533165157        3.43373431796395     
   6.29566381068369        4.94504533854688        4.94133939785721     
   4.34058528167812        7.33566119268808        5.37314393614010     
   2.80687274312597        3.29680965923944        3.54246855009932     
   2.26336607221858        1.23656683091582        4.99056946667919     
  0.567271769742435        3.39601830092369        5.19234794394724     
   6.33458632910023        2.67569167377209        3.38597976700975     
   6.63055293352617        1.05104998852762        5.68213823010777     
   4.53151659066381        2.79981153054789        5.69582932339578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.094499171362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.230757077194028      -0.216563809462135       0.954782577005361     
 -0.232970036524907       0.276128567475548      -0.184749445508501     
  0.822983432705702       0.932415531172159        1.16409728033566     
 -7.799513028957766E-002 -3.665490679511809E-002 -0.887344693881149     
 -9.321272010638879E-002 -0.381582940987124       9.014744151099371E-002
  0.637878375405601      -0.438689012883753      -6.363428445084324E-002
  0.294429311040685       -1.04688056816801      -0.637913673527461     
 -0.776737014429984       0.481927176514925       7.218331372663790E-002
 -0.965886026115094       0.364932548683249       -1.01647076089937     
  0.234839228573931       0.762911317833983      -0.257261994937607     
 -0.720744393857664        1.03030396551417       -1.25951929951754     
 -0.439748840220609      -0.224002532252480      -0.890959048889275     
 -0.527225327484710        1.28190361837305      -0.251545158849510     
  -1.44512113074406      -0.226459783005463       0.315091523603758     
 -0.224555658707464      -0.409705644194223       0.696980700074849     
 -0.101509561202167       0.895577661400461       2.136121516338033E-002
  0.161207505917808       0.970687420503688       0.611693235113438     
  0.494733205146178      -0.628685288710526      -0.198984267075424     
 -0.803987272367836      -0.726791169428037       0.191468147726194     
 -0.179074933109131      -0.298686168897933       0.896017973664522     
  0.118859871397462      -0.358170219101798       0.175198076219151     
  0.412600319116309      -4.557110792952555E-002 -8.600090543410668E-002
   1.42185988925587      -0.314110288495139       -1.08641062360832     
  0.345507708132544      -7.580944978264183E-003  0.333780203094471     
  -1.16674818189802       0.190583130491029       0.467549436914457     
 -0.441851325995759       0.172624424233232       0.177248932975278     
  -1.03843728762268       9.401555327275352E-002  0.778243001068455     
 -0.671850747470999       2.606515456352514E-002  -1.01363639332488     
  0.446157193820815      -0.439452163668735      -0.145839654826963     
  0.448964066024967       -2.73982897437289      -0.926977654247149     
  0.123174598645955       -1.08428723109043      -0.323836191896137     
  0.106571377387227       0.355859687365112       0.654971807455742     
  0.170513784510018       0.273761135011199       0.577575241651410     
   2.35095316964408      -0.399461780802255      -0.930634719317737     
  0.863809212659911       0.617391900198636       0.393772676011927     
  0.202629976495329       0.204539661219573       0.951201881041307     
 -3.939039140145607E-002  0.233590690488090       7.826251777331791E-002
  0.812312737872770      -5.229122354134474E-002  0.757742150803395     
  2.470023612948894E-002  0.513811524516740      -0.672411994106392     
 -0.313625176369602       0.405848222938660       0.469367321165121     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.9597611329937       -9.75264537513819       -14.6046146674695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.82461718911061       -2.63024696173871        15.3032223762735     
**************************************************
     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
--------------------------------------------------
  4.152348435044981E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76108957435660      -0.298484296727312       0.251626310119557     
  5.073771216423473E-002   7.94247436128370      -0.123960110704951     
 -4.028840749755328E-002 -4.388101479672950E-002   7.75469264253123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.774653739162409        5.13363761326967        7.29988785487379     
   4.61050262907429        4.94421572462359        7.35078413920981     
  0.798351515124664        1.05217556090408        7.41676449180143     
  0.291141695745311        5.29813816562977        3.26113270508436     
   4.67169630776744        1.04302576912590        7.44382830329269     
   4.45496494970070        5.37026319370289        3.44033816900782     
  0.401264734000214        1.36197592049951        3.36649851233419     
   4.13059272991342        1.36565922191877        3.46415065671171     
   2.50335080158834        7.12823050179958        1.66036225516897     
   6.49752138893017        7.18843820995948        1.49360292620516     
   2.54827689967018        3.23375817861593        1.46571072678865     
   6.42093044012447        3.02571267301028        1.56464321435522     
   2.43252766025544        7.13945666328336        5.44186309074659     
   6.32470183662669        7.04859363565174        5.44563711548935     
   2.40300081592274        3.22284810830117        5.37629246918831     
   6.37890353969186        3.01854714419897        5.48135280617893     
   2.77529582132312        7.44239070459872        7.44161766172014     
   2.85592041214011        5.14044968404888        1.10659371569983     
  0.613429808797727        7.00433558210559        1.16479518947096     
   6.10737325147136        7.00329450164896        7.43569979704006     
   6.26939758881645        5.05596464870932        1.72406195932739     
   4.60510050416560        7.23807098205838        1.94292580965855     
   2.19546737486312        3.02255931519556        7.35445936029179     
   2.17329732798517        1.24644568612004        2.08069166216278     
  0.561404314690515        3.55126432413741        1.69654316279984     
   6.61710042034542        3.20881554090865        7.42417015844315     
   6.73248567174186        1.04365858487403        1.40589572215045     
   4.46205809140487        2.87245468567918        1.40227066703701     
   2.22141320555922        6.91799840488483        3.51187781874437     
   2.79615496667429        5.17816434512089        5.82130339926416     
  0.475230987412712        6.86217102471759        5.63402942635900     
   6.79880441288860        7.06123672440985        3.53814622309843     
   6.04966231694830        4.95621788437342        5.20885694194922     
   4.51230864041027        7.38498566981826        5.07156500171766     
   2.92940863013354        3.45079181595638        3.39258408840693     
   2.15936490780234        1.25567219766715        5.25900764047315     
  0.551033474327288        3.44375925968542        4.87124052963568     
   6.14000075574276        2.83322712150399        3.50062404464079     
   6.91546526071325        1.10359980002566        5.88724704017246     
   4.41513856482033        2.86360939008574        5.70226528948575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.798217649943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.354447426112647      -4.237632052259879E-002  0.265988540308643     
  0.326838475788970      -0.107655563893265       7.472250179543645E-002
 -0.438585072848606       8.551826940393144E-003  -1.26527331138711     
  0.456357443611034       5.198397086169795E-003  0.653629602506322     
 -0.283265030605396       0.492200969931331      -0.530136319606652     
 -0.148030864462300      -0.548854634952204       0.186133592684933     
 -0.978432786822392       0.815740257009471        2.01710683135744     
  0.791485976702851      -0.311280877359423       0.842987616722965     
  0.769588315940780       0.631358161972447       -1.68473630821275     
 -0.513056699663077       -2.62422938935998        1.94369586007075     
 -0.230060914129484       0.394504943458759        1.33440564505299     
 -4.616521395822294E-003  0.425315381173390       0.516619789968351     
  0.743294030923784       0.331743706719211      -0.473774496884765     
   2.05944020054599      -0.228075815744243       0.534665750466008     
   1.30982804987864      -8.281541086630112E-002  0.201823188675878     
  0.160920024511284      -0.355086193745940      -0.183226000364909     
  0.167295875750784       0.458630094465057      -0.221096009145086     
 -0.584325467987311       0.635381407115546       0.985312758019864     
  0.824809764855903       1.428752454890879E-002 -7.166277550079160E-002
 -0.834533952134278      -0.782315834731660       -1.67651836693878     
 -0.387949654147922       1.500788338139007E-002 -4.510490936428816E-002
  -1.50484052545851       0.977823364211227      -0.390778373721288     
 -0.234156568420657      -0.482470726426936      -0.766320213097341     
   1.34922487661157      -0.499765176701621       -1.92190254248893     
  0.875673322138581      -0.257026239457441      -0.372835999381922     
 -0.139463390437545       0.469471687161509       0.204562658708739     
 -0.378475559770882        1.27349537978271       0.429472925371882     
  3.460875249408796E-002 -0.653110673784077       -1.07109862352486     
  5.980259328188172E-002 -0.851415488695892      -0.175052201335075     
 -0.711022541273502       0.382853960207296      -0.831358625517844     
  0.741962966953255       8.784112419642462E-002  5.992314176375589E-002
 -0.406607570734868       0.483887269935366      -8.683878535138739E-002
  0.176208356964950       0.799773839173852      -2.087396454473477E-003
 -0.913615763973085       0.550596977554472       0.426808845956778     
 -0.833060223267676       0.352380930692802       0.883168551482735     
  0.391730724939721      -0.930610211552707      -0.426561205954030     
  0.201235231693779        1.19303027970724       0.357464057572995     
  3.116316956347428E-002 -0.394936375863655       0.145157148138513     
  -1.54112594365319      -0.809622452648228      -0.261978969499052     
 -3.453625117621111E-002 -0.835741964450330       0.379632633826936     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.6735318239164       -6.48607475459813        1.88627908320625     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.76110766200091        26.0560054549151       -22.5499799217773     
**************************************************
     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
--------------------------------------------------
  4.152348435044981E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88784919647429       0.152993580533814      -0.247489273377382     
  4.850637421268417E-002   7.74291280812986       6.453645197820509E-002
 -4.030293252925984E-002 -4.389683505790330E-002   7.75748841338153     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.541011944070414        5.20717993743843        7.31588100557793     
   4.47516784610885        5.26043930165433        7.20787129736197     
  0.503192533697195        1.18953007300913        7.23388327836550     
  0.348129183962953        5.30030577776843        3.47588918673646     
   4.44271938359689        1.32135109934831        7.13033795883289     
   4.51169729866323        5.25274973499990        3.36378161567542     
  0.426492845342156        1.49550513203248        3.32999141249691     
   4.41491221410496        1.47739549612619        3.22800883333013     
   2.57871021382178        7.17186740533428        1.48937823174265     
   6.44868941369236        7.19934644134071        1.22959142290407     
   2.41228722193218        3.22191922060197        1.32157004115568     
   6.54630393141796        3.30708364119713        1.29663443685286     
   2.50553381281968        7.18586336681481        5.24400125554510     
   6.33102640424699        7.14608178342762        5.09263835958633     
   2.45550166169631        3.33133886389709        5.29580237396806     
   6.46396293543817        3.29966750095862        5.28300057597820     
   2.88338833116173        7.31379361431701        7.28167035206952     
   2.64863532055984        5.18238998464285        1.26655371733502     
  0.473207566125371        6.88511114733073        1.15307964369054     
   5.98351836864531        7.04149856930042        7.17539526142219     
   6.21949768773793        5.34912458354512        1.59439455871859     
   4.51751016785591        7.48530843600975        1.63914962845838     
   1.94004611529756        3.09762478337366        7.12363946067010     
   2.33254443639287        1.31768977575845        1.57357898164085     
  0.488181805281396        3.57876784484192        1.74035889079101     
   6.88866095112740        3.61280927276226        7.09951349934886     
   6.82310307277845        1.28680597772770        1.04229605602920     
   4.29372502460325        3.13374157378991        1.15151479415540     
   2.09270190336741        7.13015027167335        3.32645215069075     
   2.92296579133489        5.31860865745276        5.49414310837777     
  0.612423175229874        6.82400334710279        5.50840555791768     
   6.76578433459011        7.40963274893748        3.30133268683498     
   6.27179896562051        5.28188773855364        5.09410355137479     
   4.45880838703867        7.39342029165598        4.84576765291812     
   2.93689634417116        3.34023148731983        3.42329499800488     
   2.28941709668160        1.36257739646483        5.12407169516714     
  0.537482609085140        3.52013697160032        5.02128896974517     
   6.10277957438465        3.08490760425510        3.32175306266997     
   6.71861876495392        1.40825764908021        5.35635571327566     
   4.43686654106346        3.20050632484430        5.66485960665105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.684615655475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.720210454137491      -0.242242322145015      -0.284667617952421     
 -0.441300831056886      -0.972644349407551       0.451874215321407     
  0.752668358180457      -0.521204308457784      -0.394218622790882     
  0.935105674916809       0.594459810072632      -0.529142710850613     
 -0.251445619533263       6.043247185829539E-002  0.235171366045615     
  -1.01255522065908      -0.121985690115647      -0.310408465246651     
  0.798198501669596      -0.842953202939142       0.859176539203813     
 -0.691598039705760      -0.443165362229579       4.201371068494600E-002
  -1.00897305988256      -0.566067986036615      -0.838281643623131     
 -0.229377990462163       0.417813600438925        1.97179408136647     
  0.302092014487734       0.906309192865160        1.10671644090160     
  -1.54436776042711       0.843961463054183      -0.616068270271265     
  6.810429256786425E-002  0.171425743069151       6.148951253773857E-002
   1.64253095699519        1.56225381168377        1.71531583950239     
  0.556984647895586      -0.488453175451947      -4.710386855942479E-002
 -0.243602206937461       0.945854995471897       -1.11829162103414     
 -0.578735105431299       7.927997859354585E-002 -0.139218896832704     
  0.372692554583497       0.522048091493461      -4.579098852894904E-002
  0.965267848207768       2.524912296769411E-002 -0.138301029338545     
  0.486602986994017       3.979181473280378E-002  -1.49857480592183     
 -0.133966445151721       -1.34826368079361      -0.117196590507222     
  0.222896074865396      -0.327686266874611       0.233215488382443     
  0.793788810277159       0.181584409521507        1.27860501147940     
 -0.827772605331332       0.943872173923567      -0.324197991173664     
  0.424049600174920      -0.872972731898620       0.594710583719045     
  -1.18389564016977       -1.08004253790353        1.17418959578761     
 -0.659382969668595        2.47898856345837       0.169440164794743     
   2.39889268991223      -0.378959410738713      -0.977935967613500     
  0.171958714638375      -0.909703434708028       0.516022600097113     
 -0.931336006987638      -0.572218190247853      -0.694500576407075     
 -0.958334621427781       6.737634825731013E-002  0.870853430169544     
 -0.129960876939147       0.124359183459999       -1.14985315096730     
 -0.216609512208772      -0.851736342112335      -0.614066979279772     
 -7.440774218121163E-002  0.209556878578206       0.191438691659723     
 -0.659643715509212       0.811071882283713      -0.522144192704648     
 -0.159351334399283      -7.067557327571516E-002 -5.441837046059490E-003
 -0.514587435968401      -0.231581679351186      -0.458734288959756     
  0.830250984557368       0.594365924036672      -0.775111987912140     
 -0.756362023076088      -0.212353110593399      -3.713272622785476E-002
  0.764915996046674      -0.522972468890416       0.167001957624512     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6855167133910        9.55730500158281        7.32772546957093     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.4572588764991        3.60154473590162        31.0501113640836     
**************************************************
     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
--------------------------------------------------
  4.152348435044981E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93682301005723       1.899552769483411E-002  3.628951481799549E-002
  4.992973788512171E-002   7.72693651120137      -0.230857891419586     
 -4.034075961226607E-002 -4.393803526646347E-002   7.76476935151043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.465812801626852        5.09607283637853        7.17441996125816     
   4.58124499746173        5.19591571319348        7.21740545983673     
  0.482445635459551        1.15981556330668        7.22630121463359     
  0.424181856648378        5.23273932355945        3.29987035099769     
   4.42341429907392        1.32482550339535        7.17203161223697     
   4.30327692168613        5.26947359849986        3.27351673167879     
  0.471525447912800        1.37741839250308        3.36539197905287     
   4.25921952306848        1.27738210711099        3.49808082346378     
   2.47404315191638        7.12723645689178        1.20211613915107     
   6.49774957439660        7.24029053207702        1.35018849205195     
   2.57728991865693        3.35197266969591        1.41045344681840     
   6.40733349502387        3.28749399496459        1.34259460349452     
   2.51235577700539        7.00606778914029        5.18603468276702     
   6.53979746538188        7.23110155232179        5.19910935898283     
   2.42947556885523        3.26967650344474        5.26434347243289     
   6.45784104381632        3.33017303150298        5.09228529932643     
   2.75099890660430        7.23372111940319        7.12919942254736     
   2.73922212935717        5.20254886856678        1.15422042689186     
  0.473792204348752        7.05770183245768       0.959631295970888     
   6.17077862137666        7.05448839565154        7.11855218749262     
   6.35401644640903        5.29882631760162        1.59693303280840     
   4.46082207108098        7.37919145509678        1.55974948641185     
   2.18041574865628        3.01613152977690        7.21894920720992     
   2.31159137108727        1.40820007949999        1.63750498142637     
  0.356832636265145        3.60117358497968        1.66251107966518     
   6.66559822399246        3.65787747750200        7.15296078132413     
   6.52371261132332        1.58955972108094        1.09426915030632     
   4.44909604989925        3.32472152235067       0.913814693300022     
   2.19053477631950        6.92514606899030        3.16150609630071     
   2.51138790354111        5.15293092178368        5.34476678660498     
  0.601317643084246        7.04579977870131        5.49725580731480     
   6.83865522803878        7.46097554126643        3.26913238046328     
   6.49599459999536        5.30772698960227        5.01836053105304     
   4.58644394779734        7.29110749417077        4.95718261109445     
   2.98591516345354        3.31757233521696        3.38426708950988     
   2.30463211682232        1.19458787598751        5.06949861994927     
  0.493941175415954        3.26717292600384        4.92418702513795     
   5.86784236913453        3.06569622688015        3.23867771295742     
   6.54138001458210        1.45499363316706        5.60566784116309     
   4.43118796353208        3.26076151971249        5.42370224528442     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.155029604713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.236582271060387       8.388938454809765E-002  0.104239517262908     
  8.404232973838144E-002 -0.395528547253919      -0.551826969433009     
  0.155408475907093       0.710501507238778       0.142393102586791     
 -0.402998839074398       0.334679439161171      -0.234738246395337     
  0.238028547497210       0.523171230039597       0.510732020851366     
   1.17960525002039      -0.115118965314100       0.159627670724524     
  0.507721823493578       0.447856066069187      -9.676624855714529E-002
  0.462432967169412       0.343963372879877      -0.568021047034321     
  0.386509458636752       0.577477180145727        1.15234718254288     
 -0.810869790232438      -3.581123600181610E-002 -0.867602250732165     
 -0.965479291075773       -1.29093564413961      -0.366629139291920     
 -0.726286019464887        3.05269879689535       0.663489950308074     
  0.135832890419887        1.04789318643996      -0.306724795169241     
 -6.686637777644508E-002 -0.287847743193565      -2.830705162477630E-002
  0.700928067518944      -0.620946239488031       0.280508484575045     
  -1.44789405754404       4.260268306182519E-002   1.36084559147469     
  0.412233536296005       0.344250012527095      -0.792464420253503     
 -0.403815594037642       0.360053059139284      -5.887577302931399E-002
  0.581187950449343       0.136474260982536      -6.830066093117535E-003
  7.646975946516711E-004 -0.176667829713271       0.263721208793863     
 -0.749460589775890       0.598100010503085       6.484356475197024E-002
  0.319609029526672      -0.506453652897963      -0.127862043997635     
 -0.492425195589963       4.159523372212164E-002 -0.443320102049481     
 -0.340667696719377      -0.253927960673012      -8.825033462740459E-002
   1.59705559699840      -0.710929587167549       0.350370427842779     
 -0.100934849329530      -9.544703458283453E-002 -0.243522342431570     
  0.399943158101510       -3.82637144311781      -8.876232976194771E-002
  0.372258600246081      -0.414132831011514       6.416284734205466E-002
  0.271309236890554      -0.332195071642597       0.258645936270923     
 -4.444214270041143E-002  0.162168819053527       0.119908228037959     
 -0.872143195028131      -0.400142979341762       9.634526472901084E-002
 -7.309420872976774E-002 -0.194143664685233      -0.141341109191019     
 -0.104751253948085      -0.689346950713740      -0.627715537453308     
  -1.03726594279935      -0.370077471970985      -0.156485596187698     
  -1.39068619846997       0.775957081382878       -1.04789676957074     
  0.271605636067946       0.846475421088349       0.494996071388602     
  0.225509034899462       0.463762655163354      -0.499427071569757     
   1.27221997395781       0.318986134831678       0.297683461210168     
 -3.127019163308976E-002 -0.278275936241596      -0.134817078219227     
  0.257708181560699      -0.223591227167330        1.08723538443746     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4184751929068       -2.21116449608842       -12.9026107308928     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.04505474506551        42.0687656643141       -1.01106740216963     
**************************************************
     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
--------------------------------------------------
  4.156540771243826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82673873770923      -0.122836688384993       9.782121333217283E-002
  4.949850661030424E-002   7.95332554240976       0.129476979144654     
 -4.058710905927181E-002 -4.420635224402904E-002   7.81218657055521     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.203185054165003        5.29143819076405        7.26083043598872     
   4.12000549950686        5.41435177498332        7.41547892217950     
  9.947526886364702E-002   1.36806117108401        7.18405013844335     
   7.74835339089135        5.52386641587563        3.47328663780448     
   4.06925599919844        1.44209414589551        7.26953022162176     
   3.83894918257910        5.66077749293288        3.39658878723433     
  0.117549850390376        1.66471256086751        3.42250398831174     
   3.87777354126925        1.64462703288827        3.48559477062184     
   2.09727307313683        7.57511721274382        1.42919467136334     
   5.95903179214905        7.36774064566529        1.54010948753116     
   2.16407048673483        3.41925408845378        1.48464574754480     
   5.97756042590369        3.37898262238824        1.52667229862268     
   2.15568192741341        7.51226877143086        5.34349361983083     
   6.14314109814805        7.43853085852895        5.40179085292871     
   2.15773393535752        3.50034098745090        5.45698433707587     
   5.92091863398349        3.52713517275008        5.36687881487942     
   2.32854807364640        7.66821575216701        7.33732226331856     
   2.34049142779308        5.57830677118130        1.13795873054435     
  4.488989333900745E-002   7.24553344412677        1.11648106890018     
   5.55876835424696        7.08131783556384        7.41191546849262     
   5.60401440056256        5.18801467938917        1.90031777276167     
   3.99464859247811        7.85472709991876        1.68925802864606     
   1.78539436710969        3.28798245076062        7.29723338814360     
   1.71458296268609        1.48960999227728        1.64206046781768     
  0.182772751189744        3.81311060666403        1.86093619237630     
   6.17279265799380        3.63846914345493        7.29101793359490     
   6.23722957117087        1.47711964590344       0.936092541936006     
   4.07121481027586        3.27921382465533        1.17428372189400     
   1.86211397405319        7.17614896298224        3.47948748134660     
   2.20002217907977        5.48984710142519        5.69976235780836     
  0.265475765098965        7.35193876487704        5.49379900597360     
   6.31098858136073        7.66607508022211        3.35260113108255     
   5.85384045763237        5.44695412123307        5.20665111191133     
   4.10339857615672        7.56563059465345        5.24705430759305     
   2.35977241344476        3.76367599625131        3.33612385145154     
   2.12696473011406        1.61708457617290        5.03021131403640     
  0.181885658767390        3.72255898252479        4.92397554245563     
   5.82135146822530        2.90789913646984        3.47109401669890     
   6.26765216419176        1.48154615132515        5.55100221751396     
   4.09356064748974        3.32682789711062        5.75989155976569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.530675923932     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.547639529270461       0.592718671454422       0.336771993068797     
  -1.12977688865860       -1.19575315429067      -0.696345822133609     
  0.331245068330069      -2.438682030975182E-002  0.247808545199143     
  0.762013710265371      -0.823896405504001      -0.363885112651044     
  0.642238181652976      -0.411181209066185       0.417436052063281     
 -0.215436645022264       0.108556610464549       0.386649141924814     
 -0.705952746373777       0.910785292303358      -0.135741991562073     
  0.839894736732262      -0.725481810962640       -1.00048287508300     
 -0.633899678930011       -1.45874017779355      -1.865355028425902E-002
  0.285238699650645        1.04817874881718      -0.927720275282783     
  -1.43642662920822        1.09974538821989      -0.759434047738587     
  0.381871574188487      -0.681482290066500      -0.403605493881795     
  0.219112440572450      -0.822662702833344        1.23317088140283     
  -1.89013649147856      -0.196002501933009       5.179489406583697E-002
 -0.873966313662960        1.35562121934817       -1.39734234531666     
   1.97645754119714      -0.801957421942554      -0.342838184837663     
 -0.124448666370550       0.983235740114358      -6.979051784784242E-002
 -4.795622682011143E-002 -0.456459426924182       0.685576851158445     
  0.195300847484064      -0.455485593165596      -0.219564664231303     
   1.76695530401069        1.25649774806552      -5.620541630253813E-002
  0.530873521628497        2.19573008333955       2.620011188452333E-002
  0.887278509299344      -0.194265275879963       0.733626442293835     
 -0.346978441503324      -0.527673833492139       0.489238337608000     
  0.461589674910218       0.531467162133698      -0.181309351676270     
 -0.520779997705533      -0.220028307658948      -0.860503299225962     
  0.698558525495768       0.636356657788195       0.982862933547185     
 -0.447055425287668      -0.527324016106258       0.791127207664086     
 -0.441902288878528      -0.755601167377934      -5.297240364952244E-002
  0.340131418790471       0.439718365858608       -1.27343558326100     
  0.455465227090783      -0.161393621009220      -9.613441281570412E-002
  -1.51053349711790       0.111201901974580       0.675850287510078     
 -6.472244885679743E-002 -3.369435670297822E-002   1.71211083404823     
  0.277015931229117       0.112293852398493      -0.585442751194774     
  0.376492131626385       0.560640929288316      -0.870252061046187     
   1.13665969050478      -0.212972079823960        1.11919032115836     
 -0.765979298297261       -1.09297436177527       0.258495169443577     
 -0.200657791160007       4.856486699675273E-003  0.783916093700480     
 -0.283196894502401       0.651985957321228      -0.661536485824156     
 -0.415644555575650      -0.633223221551431       0.567190636155425     
  -1.04134898957329      -0.189674731241859      -0.520953891774080     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2869705679656       -58.3118847725400       -34.0442240603881     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.16301916235147        5.37715979262820       -11.9888688233802     
**************************************************
     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
--------------------------------------------------
  4.156540771243826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78391336645710      -0.137248101907238       9.040414800226362E-002
  4.878161733476749E-002   7.90685861738456       0.211612824610085     
 -4.054281593630471E-002 -4.415810940433536E-002   7.80366105226911     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.237003996747267        5.26868187864823        7.27015938731084     
   4.09619294392125        5.42966141271591        7.41729953307154     
  0.167402956725870        1.33131249151106        7.21098445816679     
   7.73291587850581        5.38586671463336        3.45077627752807     
   4.03134849296157        1.47184621153189        7.32416998025592     
   3.70347056013493        5.66201470554417        3.40481197762026     
  0.173707017858280        1.60520433097527        3.38766286122048     
   3.85337886524397        1.60226353691253        3.45013322179899     
   2.05859242838815        7.35028746423152        1.54166471101800     
   5.91668265168792        7.49687241619212        1.62797023220505     
   1.98374945517090        3.56187550281683        1.40963779205609     
   5.93419489182780        3.44485180384711        1.49212626032287     
   1.94788314818113        7.37832666171822        5.49970030209451     
   5.88826506682457        7.36018455754623        5.48365728258713     
   2.11809550126322        3.52804760980841        5.28518456932105     
   6.02956054074377        3.43071793981237        5.42410225261999     
   2.38195188771107        7.76644043496340        7.34099752524049     
   2.28430618612465        5.40178895010818        1.38837584539210     
  0.205114572471258        7.10534377292972        1.31266732483974     
   5.78670794376863        7.20863400949101        7.45088953723329     
   5.61537442703519        5.71630634764010        1.83062879263345     
   3.95612544480517        7.67355208396064        2.04434778735969     
   1.86823944222340        3.04982363434974        7.28930615938141     
   1.90893462215489        1.54398811805428        1.66096864126731     
  6.490227208596583E-002   3.76886658257169        1.50273856873084     
   6.10415434118295        3.76280322262953        7.41093924799623     
   6.07790467252585        1.50085802317369        1.29930820499498     
   3.96153812991633        3.27830956376974        1.16526354017542     
   1.74094224419801        7.13459309774803        3.44878735845167     
   2.31434005888286        5.53081761624072        5.71186102673194     
  7.111402827351955E-002   7.30530823261158        5.82747084461731     
   6.31877902928506        7.63433877935810        3.57217613234910     
   5.77187838568140        5.42060116735969        5.27042481322703     
   4.00793184826359        7.76767555934900        5.06454440596716     
   2.31414269319132        3.64001364711337        3.44979222787856     
   1.65321399244222        1.43319875649967        4.97978220297067     
  8.330219965319689E-002   3.79532371813343        5.32170373325631     
   5.78449272711738        3.34815567678166        3.44320095336265     
   6.01354156983658        1.46250724992545        5.68842628434315     
   4.04492944305937        3.39692904578875        5.48412489815770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.608690772584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.462094944115626       0.901034839528734       0.349500780401562     
  0.782282087728905      -0.613870763953488      -0.454535384334289     
 -0.379906070885247      -0.286201467534218       0.358842631184514     
  -1.23115535483126       0.325437409209859      -0.230377455829040     
  0.267136429776300       0.596402188511406       8.364222582877004E-002
   1.80735021092653      -0.328337178179623        1.20182111633719     
  -1.51781000045790       6.421918381636184E-002  -1.22516163172190     
  0.832760605228772       0.752864354344434       -1.09095015154393     
  0.270352696423201        1.94140712633604      -4.036137414752166E-002
  0.708873101822033       0.188017681080179       0.461145547250883     
   1.22505541311190       -2.42566667782381       0.207809848631554     
 -0.409291130516059       0.348421735935963       0.529901890232573     
   1.27576068297807        1.12998035882789       -1.44380662891663     
   1.02622007862463       0.911382211631163       2.603950915461635E-002
 -0.766833308308690      -0.666433612367176        1.70530936945687     
  -2.47601983804279       0.472992356971715       0.184349610293176     
 -0.376854890077077      -0.741462751070590        1.26655687350378     
  0.311613657385676       0.872862887263241      -0.953080858473106     
 -0.605132349885128       0.460815021545697      -0.549754384167297     
  -1.40192114234243      -9.380102523512282E-003  0.177416043629171     
  3.732943093978512E-002  -2.47669907928136      -8.318931807111878E-002
 -0.132435330661129       0.137403108251564      -0.869542680238554     
 -0.185214765290224        1.04831921104399      -0.645866889975625     
 -0.776903631895053      -0.154113030463963       0.104552576344500     
  0.415222945250585       0.312605148535312       0.751568519838139     
 -0.439931995625618      -0.165592340577562      -0.227275745390201     
  0.487231821802915      -2.087504400431180E-002 -0.721985603684104     
  0.322197436302257       0.363310635141819       0.158873359825346     
 -0.397636508742179      -0.259152878590480        1.03058398184800     
 -0.181329579427619      -0.806622219750361       0.235527566382932     
  0.266203400332122      -0.572298159601138      -0.113439560283845     
  0.172684537266043      -0.145220156831297       0.403777237427003     
  9.825830560719599E-002  0.177369035163023      -0.474849862380453     
 -0.768826675385610       -1.28433905850363        1.10676393468828     
 -0.867540595849249       0.594539330697219      -0.859156080973903     
   1.08315582397546       0.688329939380372       0.820953571027700     
   1.88583745433661      -0.219366509470541      -0.964371746043457     
  0.338925775493212      -0.649052640355865      -0.568439508136468     
  0.509657468271166       0.376477840369773      -0.305604618728585     
 -0.748574026936943      -0.840705733933008       0.661644973896329     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.66509945484028       -27.5404506377525       -12.6749326290893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.47135327724075       -10.9204641439822        6.83018692532596     
**************************************************
     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
--------------------------------------------------
  4.156540771243826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75401489999510      -0.133226634668893       9.968999556124641E-002
  4.835519798338685E-002   7.83990565538119       0.212408502287244     
 -4.042117971797146E-002 -4.402562661267594E-002   7.78024857344014     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.263540319706273        5.30021355675336        7.21640933378271     
   4.09020372165694        5.40059958117320        7.34062208110453     
  0.188001648878802        1.25142849138488        7.25424108649349     
   7.59245645833899        5.28912419575329        3.39413359923593     
   3.98615555891422        1.54877087381934        7.32704822635919     
   3.77059313512244        5.61566281596385        3.48238958115078     
  8.720617171366550E-002   1.57389471363657        3.22767613003814     
   3.91407032993587        1.61163853422158        3.32073183341981     
   2.00548627367752        7.45028806949372        1.61821239994305     
   5.99720461584460        7.42367718251075        1.68476118540680     
   2.07325461983737        3.43080191649675        1.35623708993194     
   5.89884401216355        3.57373422219742        1.50722415027607     
   1.99221319027571        7.41426752148307        5.49782165511870     
   5.83372887594633        7.39556936864354        5.55590271453014     
   1.96724494246386        3.44710906582297        5.33998280090576     
   5.82212651606298        3.44144547635731        5.33281815157834     
   2.23831218585946        7.63988555213709        7.53291131761544     
   2.32087022932135        5.49857603637833        1.06857603213017     
  9.016417665529421E-002   7.31057625766183        1.06284763791511     
   5.29026265146229        7.40583441973864        7.61553880312200     
   5.67536693274066        5.37567088213103        1.75257208089889     
   4.06018239526533        7.69360101748839        1.99003078411917     
   1.80366644721324        3.26391712462720        7.29195170949225     
   1.70195884513134        1.47346685390988        1.61285896595719     
  7.231916900131223E-002   3.89709179233318        1.46500358372835     
   5.87796773004271        3.77482977783888        7.28934434329126     
   6.20448548890348        1.46874115904884        1.24041862301417     
   3.90796203074328        3.18492843742030        1.39059900323764     
   1.62651009610515        7.12105696711793        3.54585694820163     
   2.29785395458539        5.31427263420045        5.63123923993828     
   7.66960842867921        7.04779411839643        5.98555835740751     
   6.30541354170725        7.55041062431443        3.67246909835843     
   5.62643449348242        5.48482822814798        5.02976151210868     
   3.79599219722060        7.45289282006323        5.13425018995435     
   2.01370299636100        3.80147374350674        3.31224908924649     
   1.73595258042184        1.47565343674307        5.21197778637571     
   7.69566737249556        3.67329643884589        5.11716151374999     
   5.91125470113368        3.11104542538353        3.46281222723228     
   6.15057003652773        1.41039594563325        5.61023976423496     
   3.84338589599001        2.93447038581634        5.40565532774475     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.780995780857     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.583069387971888E-002  3.115381028797481E-002  0.549766587989090     
 -0.537559495567277       0.481824482275826      -3.155871652258328E-002
 -0.956268265016402        1.19391087172528       -1.19453833281528     
  0.537341206528033       0.485608029140540       0.607328139966865     
  0.324134727379240      -0.628274219601390      -7.201304458904260E-002
 -0.201063419228942      -1.509967706559898E-002 -0.170464929739560     
 -0.884104464060162       0.848151007426580        1.63323265126417     
  0.125431931326162      -0.270088704537897       0.446167670393967     
  0.634637440458105       -1.59521327147278      -0.421480472720327     
  -1.47138909639741      -0.107958362050725      -0.310853958734824     
  -1.77873306442606        2.08513280514716        1.14922830451661     
  5.562482168480787E-002  -2.46149594445843      -0.557029557995597     
  -1.43519492689170      -0.557598473878579       0.279860570428456     
  4.719438080368685E-002 -0.378624054472005      -6.295905860154205E-002
 -0.540790703355460      -0.806099120537053      -0.683134231170276     
  8.390494299042919E-002 -0.569997186102613       0.587039067216819     
  0.677336525265970       0.421416070169642       -1.23106364282523     
 -6.921711838458991E-002 -0.446669376964835       0.980315171137620     
 -4.845307168216785E-002  -1.13866905285747        1.06680103681347     
  0.941078006514179       -1.10240390818651       -1.56972088789631     
 -0.515106256507501        1.49368639867221       0.363491381922772     
 -0.958391872740276      -0.241911327355798       0.700018558494699     
  0.242808725257050      -0.596542729455201      -0.881575315502726     
  0.678449326146181       0.765170813604704      -7.548131735675205E-002
  0.324378064891957      -0.265899910249402      -4.108075058973202E-002
  6.035677980291603E-002 -0.189238883485533       7.833961298789904E-002
 -0.236473484077844       0.980707528287926       0.529317605357777     
   1.25877282164335      -0.135708970534974       1.055323452225997E-002
  0.211889532300355       0.255866317070343      -0.598440275425421     
 -0.130466623725191       0.909247549184055       0.153176307373683     
   1.30302170188844       1.598293823263315E-002 -0.164920110494511     
 -1.952765996702267E-002  0.110696879610385       -1.23247991430868     
 -0.562114674492462       -1.04397597179260       0.566683800278428     
   1.67957420019342       0.879422078503849      -0.275772164497149     
  0.684169057326046      -0.633117233311239       0.534274699741953     
 -0.288587788919353       7.025101439065212E-002 -0.936244572564342     
   1.35559242663095       0.152758391331803        1.22447796419323     
 -0.851190962424040       0.215939642950765       -1.14734938274102     
 -0.640539584659314       0.704357247212185       0.307060421703103     
  0.962350758994429        1.07904317598661      -9.418607988852756E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.0321888624565        15.7831459044932        10.4806970207778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.184690021190734       -8.88536448626289       -5.92260134962018     
**************************************************
     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
--------------------------------------------------
  4.156540771243826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84764832383846      -5.886533944037509E-002  0.124482714662898     
  4.910559567940000E-002   7.85194977694706       8.169694817099742E-002
 -4.076222583023270E-002 -4.439708456864385E-002   7.84589295955229     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.233160694220689        5.41242876393716        7.19252656684271     
   4.01284837347988        5.44742616976288        7.29917236180573     
  3.160756448836893E-002   1.44268111471621        7.13417340853985     
   7.66132990769421        5.50518556613329        3.41679869712332     
   3.96915789674486        1.57962120566696        7.27554159227919     
   3.86164291677153        5.63239940952041        3.49340652464208     
   7.75336678072925        1.56131101754111        3.31168901004118     
   3.87076609134348        1.67321049293582        3.29124815549629     
   1.99398557003886        7.41609667279619        1.42406769529808     
   6.03592419211336        7.22071700025202        1.37763490416988     
   2.00648922155379        3.44877388951283        1.31973764372581     
   5.87858804177444        3.56005917409950        1.42215612652750     
   1.93709591043936        7.52379581944724        5.25440442794246     
   5.96103905287084        7.40923147488147        5.41857273482993     
   2.02815811706488        3.59509805889867        5.28828361713103     
   6.01056125829967        3.53948061979440        5.47472507788177     
   2.05270724182309        7.69890402539488        7.16611833775857     
   2.31944153362600        5.37452204294256        1.01117667540971     
  0.108457034938849        7.22396174254991        1.12469582925769     
   5.79946021352980        7.05307976455981        7.28239339459125     
   5.72576453613459        5.46397102841434        1.67359329520557     
   3.93299682160059        7.77124232526464        1.56404287903725     
   1.67892945625155        3.25306399712253        7.29124476340343     
   1.68161473503762        1.49035398667373        1.73485037149668     
  7.226041496198142E-002   3.65099294317124        1.46031103853416     
   6.11012312644472        3.67833801967859        7.38553838437834     
   6.06740859524920        1.65918206488654        1.04116534789346     
   3.94204044255094        3.20140630468861        1.28267534994177     
   1.86299477520836        6.94743243225798        3.24793259116831     
   2.34148795310546        5.42344116981804        5.54297453496486     
  0.128861817968672        7.11211882474218        5.36299864076265     
   6.02944704805409        7.64039469078559        3.30826900730482     
   5.72805508674826        5.49202110611546        5.05596606411812     
   3.90928942617098        7.75858600623256        5.09134552176775     
   2.23345028674150        3.96616293200615        3.36406470314612     
   1.62484376128192        1.62871374036697        4.98586448136650     
  5.527959904469417E-002   3.82295208321877        5.19995282077614     
   5.85027147143252        3.26975321608887        3.44410617978227     
   6.21423280265711        1.46104361769777        5.58657028696487     
   4.10641507480104        3.20101674468552        5.38208525444202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.049277432903     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112380991455541      -0.230041932097707       0.328665539615239     
 -3.453059975492616E-002 -0.263664221133415      -0.233643046894428     
 -2.044476076276659E-002  0.486592885089622       0.351403019750655     
  0.747984929184294      -0.916284758001739       0.118641078013859     
  0.301530833804105      -0.641286129695173      -0.104132804062730     
  0.149581144568512       2.601398922601558E-002 -0.449446578062019     
 -0.713061219656331       0.575962436752444       0.390042272808757     
  0.328102761952296      -5.879991433291903E-002  0.121635189643167     
  0.671549798368435      -0.222463774832023      -0.622132504941957     
  -1.37309292279126        2.84299925362709       0.491301311703817     
 -0.674150812654136       0.966415294874250        1.35507580569680     
   1.25706853853337      -0.923782836299890       0.187044223260837     
   1.67425135168426      -0.462881657864694      -0.198032572044092     
 -0.429042167082622       0.164837953561147       -1.06463998324642     
 -0.267317869825611       -1.53143221492333      -0.433860270925488     
 -0.533234294268775      -0.760725319904915       -1.29002473796043     
  0.495878736162268       0.327671668544208        1.01375048820689     
 -0.192310943562392       0.816718675431049      -0.276797105474371     
 -0.436296281409402      -0.206086966304432       9.843534181384408E-002
 -0.116200765304943       0.182747832107234       0.242923318862350     
 -0.409902515462705      -0.787524678017105       8.336651149351151E-002
  0.321868983601517      -0.613206835622129      -0.412132127061135     
  0.920644844621424      -0.385402741056174       -1.35521881295003     
  0.611818175449150       0.394560137554826      -0.420898177200523     
 -0.202403794658315       0.750904736707965       0.657120214305003     
 -0.463053110646797       0.901206675089330      -0.716137928167041     
  0.271687664494482       -1.48702250223293       0.165665219339893     
 -0.143900402586496       0.138448844546345      -0.527583402087756     
 -0.452881824991616       0.899559703305145       0.648485531896867     
  0.246493146885861        1.19911748606076        1.01079471567754     
  -1.44092721392801      -0.177056892324059       9.937913509114285E-002
  0.929003809314055      -7.971656014774615E-002  0.774366045145087     
 -0.174760014192589      -0.107034293974729       0.204489749627380     
  0.239431526313529      -0.253762750160673       0.299922700218527     
 -0.316063334461213       -1.29744648528134      -9.914378679953421E-002
  0.131937030538929      -0.206577969315601      -0.510501560238963     
  0.141709798167947       0.737012844079000      -0.418601462660400     
  0.113158835113484      -8.273262410215255E-002 -0.740062680328367     
 -3.170967145084457E-002  0.135063845355705       0.213186787436404     
  -1.24199609781506       0.144888619345214        1.02111585593746     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.2051010580198       -33.4219901933502       -37.5565879748925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.508231740432460E-002   2.37348254562531       -4.35269019519866     
**************************************************
     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
--------------------------------------------------
  4.156540771243826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82132937949531      -7.763146011795156E-002  0.187369873343585     
  4.843399438855184E-002   7.73070543712902       6.364111344694399E-002
 -4.071120003311102E-002 -4.434150868753633E-002   7.83607153950245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.144843577111518        5.13800670688454        7.18706002602344     
   3.97215791667365        5.42096012530568        7.18954715604917     
 -2.273820574855989E-002   1.33828201115859        7.11175798287157     
   7.55503769865032        5.38566554127077        3.36454871588403     
   3.93798407202904        1.50242257187084        7.30297583568902     
   3.77063592407879        5.54019274446589        3.27531739126745     
   7.69893542516147        1.59539693329228        3.30305704549007     
   3.76535777165033        1.60251789943574        3.25264812828717     
   2.05554646599095        7.29029940816290        1.34006429258202     
   5.96326129839075        7.33668204698915        1.40947438238727     
   1.94275898447356        3.47121447907683        1.26058326497831     
   5.90441891847167        3.42451057715178        1.40532976161241     
   1.86343251206671        7.38888599183708        5.23319680873969     
   5.82861270487670        7.42603132639787        5.35953507571809     
   1.91173530139804        3.50004687928010        5.23330048681279     
   5.82115625751920        3.30553603355298        5.19818382373016     
   2.21608977018096        7.60141086250616        7.12962479235897     
   1.96213577277204        5.43090010332100       0.921340453588104     
  0.194119708735070        7.25534529512301       0.890913087042388     
   5.66323759780633        7.32153483998430        7.28437061566257     
   5.72459814962754        5.31531063063137        1.63504261011052     
   3.92538219035495        7.42240063136507        1.59677760378217     
   1.59838585426564        3.10416498953389        7.12689626568132     
   1.88985186155404        1.55130970340978        1.62974714093339     
   7.80759164618825        3.49860539763684        1.71335068851572     
   5.94040077244033        3.69143060219799        7.19981074282348     
   5.93594307482072        1.43665366931815        1.29457358996712     
   3.85384283411981        3.41958368970912       0.959676298082949     
   1.59849589457288        7.07572103037120        3.17374735480483     
   1.95607890325588        5.36222797190876        5.60343825079034     
   7.78153073175528        6.94603778145731        5.71051669286065     
   6.23186927139087        7.55291978379473        3.31686656227469     
   5.46609385487278        5.46982045099729        5.06881451427958     
   3.85218998749169        7.56947532216539        5.00831003562129     
   2.18232032865506        3.73491858576515        3.31985153623093     
   1.70757915555174        1.49787810244932        4.83384382526446     
   7.71458601867788        3.66792533259500        5.02461229144059     
   5.67419286423431        3.06428522415662        3.33692586359735     
   6.01743123478846        1.59299630792076        5.32534884298532     
   3.91130201843994        3.11689085299434        5.58334466597008     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.189968037062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.16332752102282        1.36309770723484      -0.472887512616048     
  0.197245517590645      -0.629546600812490      -0.444984917550326     
  0.285657523702145      -0.761657427382413      -0.373845164885405     
  0.777911982894956       0.327567480369686       0.731230158345461     
 -0.412571388562191       0.105719879271300      -0.383885189899096     
 -3.828888841801707E-002  7.766270619785504E-002  0.506052326604610     
   1.09295583816289      -0.142792124033865       0.414539772972454     
 -0.346403128246283      -0.237351054579496       0.407737889163893     
  -1.58952763494403        1.24936786515495      -0.867335897268785     
 -0.201555454887166       -1.14469841147468       0.108404482411154     
  9.627287127596176E-002  2.014923383476100E-002  0.537107570972599     
  -1.50086088134877      -0.223410945988036      -0.777604970258657     
  0.412961032558414       -1.03856275076028      -0.264905797637935     
  0.567200767349079       -1.04919414688772      -0.860120926622431     
 -0.132596340636294       -1.29908229542314      -0.701153914950935     
 -0.550745624668648        3.30555568005878        1.64563731303062     
  0.255091815171003       0.414050034570306       0.917905329356051     
   1.24734425778304       -1.18941816416848       0.268996650031274     
  -2.11706740006331       0.217824973819864       1.660668374414251E-002
 -0.775371409448175      -0.561363449214746      -2.843231694366094E-002
  6.571242916187948E-002  0.996263889214200      -3.709734531653985E-002
  0.976190296030738      -0.403641018828316       0.293435274124603     
 -0.115353577421735       8.833557852618336E-002  0.250961479137641     
  4.012876330971577E-002  0.257726271020887      -0.428467025188254     
  0.366225106064418      -1.911479847999459E-003 -0.261615210545615     
  0.734264147138421      -0.483627848768807       0.922965877764392     
  0.501243182625145        1.68615117996181      -0.966799082028547     
  0.344875846222593       0.138346765137947       0.641409413431231     
  0.369767956715686      -0.564918507016686        1.02951400750697     
   1.34906508429808       0.345474198439663      -0.159855338973510     
 -0.404300646119685       0.837269175760360      -0.238030873314375     
 -0.449572793789522      -0.974487433488394       0.674988707890903     
  7.661158232906924E-002 -0.531756774544381      -0.390897510281740     
  0.163558123581303      -1.503549652342672E-002 -0.454129358759846     
  0.635331248433980       0.239334079944504      -0.666621874935304     
 -0.556022681907301       0.871932393076139       8.382605824696902E-002
  0.704536388556309       4.518107187924223E-002  0.129735176815419     
 -0.533617980786468        1.06000002867261       -1.35819007745144     
  0.461312618957971       -2.95246731207769        1.23919880145872     
 -0.845300533481907       0.564160661938794      -0.679085087391392     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.64808500765400        16.7035440704140       -8.74733002093588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.12636401086489       0.817498747474806       -8.09797541374329     
**************************************************
     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
--------------------------------------------------
  4.209365473927280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83445901886981      -7.903631878408925E-002  0.235954704055770     
  4.861664178761393E-002   7.72024141677679       1.544991592608734E-002
 -4.065963326094413E-002 -4.428534359108802E-002   7.82614599283500     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.148505637112845        5.18693488895931        7.09665892809046     
   4.14294124855298        5.39518863677935        7.15369923988605     
   7.75334345411458        1.14594557085762        7.22288361828224     
   7.50470261214891        5.30141321380336        3.36013114796827     
   3.86820417733588        1.53880661618149        7.23400929119733     
   3.82654371820392        5.57377579327541        3.24694124858405     
   7.73177378330820        1.57626960391372        3.41589777189778     
   3.80303868100239        1.54505162499902        3.25806084332929     
   1.85245864765452        7.35391414943320        1.30994947024092     
   5.81140721265271        7.22339578046514        1.30765860115136     
   1.95127676750760        3.50028594043042        1.42673739386523     
   5.72778861455427        3.39774962056286        1.33660599623545     
   2.02392276487412        7.32292055665118        5.19040145564126     
   5.95696285749086        7.22716970632649        5.26967418583136     
   1.91685599345453        3.47060314533824        5.16278348939825     
   5.74595784938782        3.56711566204867        5.39486160784666     
   2.17390550639049        7.63244531460798        7.24785894204869     
   2.25837527802268        5.50707505142178        1.05196990423084     
   7.74561758168685        7.02045906152008        1.13987834259917     
   5.39520476615858        7.07385572435300        7.20117853747399     
   5.69796003699430        5.38880560450469        1.59248218779619     
   3.86163335801586        7.49012114962078        1.64778919940216     
   1.64255544297535        3.07247824943687        7.24395482255503     
   1.80893360068674        1.50401153357533        1.71063365485800     
   7.80564333520479        3.48742189140466        1.67543832095968     
   5.99744406948848        3.74818224654426        7.26900530131927     
   5.92152453761747        1.43892683669541       0.973755474931118     
   3.81110078235590        3.27284106588414        1.18981082232010     
   1.66626784489090        7.03269547009078        3.22133068763234     
   2.37833331721960        5.44038442976756        5.53686757538582     
  6.806112245085062E-002   7.14954920423592        5.47325278019354     
   6.18217793084033        7.36938908980033        3.39398539729657     
   5.62157933110847        5.40661819217420        5.07380401964790     
   3.99791671696990        7.60646142484148        4.94478659384787     
   2.11712575316235        3.82052175393580        3.23602425138081     
   1.62014792759335        1.53613807907238        4.78862094290490     
   7.75873954915559        3.66652542139428        5.11660670273250     
   5.50399844304126        3.29873979207897        3.38530106492008     
   6.14635873785733        1.59962196402447        5.63869959058526     
   3.84608503316382        3.27787106035221        5.42825228618972     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.103737038567     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.940074176788609       0.160753767864778       0.601240277304056     
  -3.14388602809956       -1.78607117120688       0.618788338274924     
  0.791975033655690        1.19595700189456       0.906611932447744     
   1.40650926526875       5.862668506374306E-002 -0.524571490991580     
 -3.046287610875993E-002 -0.122327125851214      -0.145431526550848     
 -0.729139882862768      -0.261143352832052       5.695662339396364E-002
 -0.151836778035774       1.509346040736431E-002  4.951610537814641E-002
 -0.316378008405660       0.605160907393277      -4.857994644815845E-003
   1.38017061863816      -0.426990431271893       0.328657580792702     
  0.180913992539669        1.38191771382871       0.931759780210300     
 -0.877911223582742       0.167264339880874       -2.14243649496237     
   1.46697394067980       0.263335536717605       0.740425099478209     
 -0.444011539055590       2.977740078495112E-002 -0.170560337932796     
  -1.13132278623828        1.92082402190160       0.904113109594134     
  0.394081338560333       0.192791557966608       7.032194290046943E-002
  0.716330635962318       -2.24129505922630       -1.73230574794354     
  1.823945967136392E-002  0.112298386664049       -1.05846471959609     
 -0.674256392780820       -1.51230947261709      -0.247705711164632     
  0.203476453435212       3.185102056044121E-002 -0.426236274250264     
   1.95438101359954        1.73582480878985      -0.155291623067552     
 -0.534408552081125      -0.901955471498130       0.171747482993484     
  0.817375851019602      -3.106260532319998E-002  0.106988619888782     
  4.792409635920881E-003  0.478908557382606       -1.13393507590060     
 -0.472346208031114       0.772559029581794       2.458703249819201E-002
 -0.830579196272361       0.460558631409475       0.363752681760924     
 -0.140798919592543      -6.796753439641580E-002  0.702755271049905     
 -0.186066566538539       0.401862618269759       0.704363380890190     
  0.902363251243621      -0.100914966757969      -0.298019062926588     
 -0.240390262951740      -0.378983653166377       0.473102485983976     
 -0.881952460922165      -0.282474511084331      -0.144637297671563     
 -0.564895038239810       -1.14921357014200      -8.647847045599794E-002
  0.301947050207964       0.707066194520309      -0.502838779269262     
  0.178780400578675      -5.303536684733415E-002 -0.174468021651409     
 -0.579595391694208      -0.138484422844437       9.894141448895685E-002
  6.826418151942149E-002 -8.753957983460899E-002   1.34550060832429     
  0.439154936482778       3.815762083402330E-002  0.379115408928880     
  0.127598361622273       0.467608199617838       0.317801661780413     
  0.540133650009666      -0.293572033394950      -0.802790395340985     
 -0.793035126113056      -0.609768332670790      -0.690215773705638     
 -0.116872177197177      -0.751549287931210       0.552253147285907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.36817493818330        26.7335608719421       -3.29310182662907     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.19328762949316        13.9252956796375       -11.5819861140325     
**************************************************
     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
--------------------------------------------------
  4.209365473927280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78573168543393      -0.129524297285651       0.163526680364891     
  4.894702852091209E-002   7.86096818699224       0.123453891297236     
 -4.077047360299095E-002 -4.440606781422508E-002   7.84748048674480     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.235079291351092        4.92173161525116        6.69891136047460     
   4.17231910910885        5.08844383635707        6.75571468494277     
  0.473945295269008        1.02670630717158        6.45842698676239     
  0.315092713839823        5.13868630329348        2.64033779975735     
   4.30549868240453        1.10570807257744        6.43091409509522     
   4.16556005324477        5.09139270218850        2.84763270874936     
  0.405416307467902        1.15650881046565        2.30266134245401     
   4.31016564440183        1.16352292654078        2.56463699418912     
   2.31621232479036        7.02647662389700       0.804709759443897     
   6.19364325788593        6.94085229830450       0.882939257437618     
   2.30250393711432        3.02837476081398       0.723530347667237     
   6.06485664975647        2.97912677947916       0.779227807555351     
   2.40401844665891        7.00861899299426        4.72582707336902     
   6.29700729162247        6.88052740103087        4.74195866392387     
   2.31008932031766        3.08989640212190        4.59904986214977     
   6.17449161294447        2.95589390078769        4.68672980617336     
   2.63178696410527        7.20726003532776        6.65653775957537     
   2.08014282577551        4.98408154882196       0.366963035933967     
  0.331063627380552        7.19374762923603       0.644511669486472     
   6.25017702074156        6.34503372633883        6.83837237042935     
   6.61597414328229        4.91428363920790       0.965758937143261     
   4.27692437377221        6.61411201701451       0.991236330792505     
   2.61300980933010        2.73661181177884        6.60977053220944     
   2.54646609567519        1.01262033502674       0.755792007660752     
  0.398658065378201        2.89828588091238       0.361357125301845     
   5.77222482762811        3.20650406443717        6.75535530660620     
   5.78664762137090        1.04759595584975       0.501157997923568     
   4.18515216006034        3.29141218374167        1.12536088486382     
   2.25752013800259        6.77326899194158        2.67972947336997     
   2.67055846011310        5.00578624569790        4.79687245123501     
  0.421836211113781        7.03084411317891        4.89416831272431     
   6.38574629993728        7.35413148049129        2.82660886522612     
   6.00104364188848        4.79594643913951        4.24830241072514     
   4.31701598007675        7.21524146192293        4.38747335043107     
   2.04332261505249        3.30963822585403        2.68961798606799     
   2.08636454963316        1.09142821308741        4.45062597581009     
  0.368140601221270        3.30830555100065        4.87045093088050     
   6.45751284585874        2.60305997212184        2.62947297267926     
   6.49265148658588        1.07872397907246        5.06784133988762     
   4.23367324640615        2.77299399992758        4.47736432722611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.058652954554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.249630816445490      -6.379360207751460E-002 -0.318311654928321     
 -0.259129880084870       -1.05104819927043       0.285781258990068     
  0.309371951235402       0.406076393852947      -0.613468362522691     
  0.199496673999850      -0.741974757755751      -0.149532325565302     
 -8.626794096922852E-002  0.383142463471604       0.204213166771331     
 -0.299633869122194      -0.503109970727707      -0.442566932640008     
  0.186476727055334       0.406518438209423        1.34997536299748     
  3.775950687534147E-003 -0.327243476316209      -4.247016110099770E-002
  0.641761818080032       -1.53986513769068      -0.973866368895995     
 -9.135498661815255E-004 -0.824394547851632      -0.169710016011499     
  0.344777289024754       0.487695353540003      -0.672579516533790     
   1.49965275357375       0.596646318065974      -6.890360418075646E-002
 -0.401712619462237       0.318550291931370      -0.717899922114025     
 -0.288724174925908       0.747122992339549       0.276295815711693     
 -0.189738271033644      -0.878777253498966       0.769812094673691     
  0.579147341911929      -0.361659647578572       0.120885540463515     
 -0.302585393059710      -0.472191875916252       9.319259777223975E-002
  0.298154393136481       0.584466992968262       0.560238725496253     
  0.781878388332766       0.993562181994996      -2.946541423677180E-002
  -1.43562994334056        1.36879961978980       -1.59854503920831     
 -0.662517824501048      -9.291851867490535E-002   1.31594838385294     
  0.486757371565853       0.180534247149213      -0.256144037179395     
 -0.434825956557377       0.417591534935169      -0.203939408061182     
 -0.240014793450092        1.22458607050458       0.975169413097318     
 -0.559351455909036      -0.892698929705676      -2.503623728257067E-002
  0.225125591045976       0.384986074255316      -0.894996555968907     
  0.226953976078114      -0.518497016560911      -0.102349721629946     
  0.100509527787423       0.117481341880185      -2.331399572086773E-002
  -1.01664105951407      -7.122286179432186E-002  0.403273659351309     
 -0.482574752488714       0.771867038476870       0.380894964173416     
 -0.275471191555999       -1.70322669822145      -0.401397461004240     
  0.256645045595388      -0.564192539615250       8.489526545185222E-002
  0.869196754675982        1.73479666643497       0.538481597830775     
  0.593855877696629      -0.206414826265368        1.17462098237060     
 -0.228009912312214       0.130809946364490      -0.385071906747694     
  0.212594521627624       8.986416296032906E-002 -0.537113908598834     
 -0.314374433696987       0.282602995055788      -2.326105728097933E-003
 -0.169515193308661       0.144793475632605       0.857905774891606     
  -1.04588472120699      -0.706750716961855      -7.037601532404753E-002
  0.629052862008679      -0.257377209574292      -0.710699246352506     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.80260237453519       -20.1672050204732       -20.7470282596719     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.14530437765346       -1.22295055299218       -9.16260683035667     
**************************************************
     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
--------------------------------------------------
  4.209365473927280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94346326910840       0.122878847997601       5.712794745359136E-002
  4.760931469913078E-002   7.73504859577507       0.228782561847892     
 -3.984398452977108E-002 -4.339696164062138E-002   7.66915033059515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.718454986145096        4.38175267031813        6.23852046596266     
   4.68739565458614        4.37377525765688        6.20324478635372     
  0.824176885186393       0.602322540254638        6.00550428968570     
  0.690334081672881        4.44845651241264        2.32744812831186     
   4.79575684843707       0.716785410943193        5.99604193422164     
   4.65513600753976        4.50923704803259        2.31403904982108     
  0.710958323139072       0.425564296325646        2.20662295896227     
   4.79017782998329       0.656487393334080        2.32361962821355     
   2.88541869051359        6.37989351534857       0.369634249035141     
   6.80106768578284        6.38997256442087       0.406127640135926     
   2.79873617192965        2.58548636727966       0.340934712503022     
   6.73001134797599        2.47851973121886       0.293514759473714     
   2.77664993493699        6.44655734207271        4.27104778960828     
   6.70026032947693        6.35431585538886        4.41095641225638     
   2.70598293295646        2.53444939341305        4.13395223241585     
   6.65834847189125        2.59379115544632        4.21468113015248     
   3.14066492614143        6.70017772999082        6.15041676203575     
   2.58844274891247        4.30764902500558        7.75091868694641     
  0.750721918779649        6.31083570369264       0.254485396066758     
   6.47745257003689        6.06197225359719        6.17986592853173     
   6.74652529813392        4.46988062753667       0.839300507313229     
   4.81688153872859        6.33671637337309       0.642732725798009     
   2.61766651501685        2.27899513545187        6.11122584453386     
   2.97841978839567       0.596960675356369       0.467053290105780     
  0.817989033882861        2.36576817750127       0.496674168836925     
   6.90136024284613        2.97018514791535        6.07121131134056     
   6.78224596484251       0.631242381104784        7.57493886232819     
   4.82009713732426        2.49979109616576       0.288869030284413     
   2.44037883904082        6.11069084020927        2.36730221398713     
   3.00884626410264        4.56490386870051        4.63414504137263     
  0.822119522137086        6.17779214444807        4.43759873852535     
   6.80431720138674        6.81275069519970        2.42589918595997     
   6.50822151329427        4.55090394455316        3.94763681429428     
   4.84058792488347        6.67940947203997        4.25704511851241     
   2.86327860012093        3.16286356256845        2.41245432265740     
   2.48362242417799       0.650813010371784        3.74416357866578     
  0.778569590583955        2.71455342031269        4.00867054384550     
   6.80844612987616        2.11963151552568        2.36610488810854     
   6.96933419897198       0.595633404625106        4.53813686974047     
   4.71452676939803        2.30124598886012        4.37097155986354     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.683890774642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.477931340232189       0.326778570188855      -0.936689463612579     
  0.156075858433123       0.645821900965288      -0.350450989148106     
  0.259958400027392      -0.382001072408746       2.774817994624471E-002
 -0.133216907605900      -0.408021139633438       8.118410466129118E-002
 -7.757459082721106E-002  -1.73082157001686        1.25393467402079     
   1.03742794164477        1.18367202516259       0.402370766724275     
 -0.200757126636858       0.473558195123913      -0.411470571856333     
  0.169097303102168      -0.719287814126881      -0.900276364966429     
 -0.970019715378406       0.478202521704030       0.447813824620847     
  -1.48031081443682       0.842411033956974       0.741158170447736     
 -0.414450846969115       -2.30420959973689       0.822210161184223     
   1.30847596769250        1.75845889037964        1.63173843982984     
  0.344299090478709      -0.661405090103838       0.340440093161832     
   1.01990997697697        1.77322510062066       -1.16436380692556     
  0.378336360060817        1.03633995078239        1.58033128076297     
   1.78859050063945      -0.243961907385919      -0.498115594512554     
 -0.815347091658106       3.305094460854158E-002  0.978652522674356     
   1.01560543304380        2.48395670577950       0.105864923718096     
   1.16373178497878       0.302304520142782      -0.397640232231595     
  0.291676056762214      -0.439940323196732        1.58569546636738     
  0.124202584221464      -0.287661211924768      -0.575852980674726     
 -0.324612108320782      -0.413564205203070       0.164724817809229     
 -0.223487609256125      -0.409130240702965      -0.931752742938301     
 -0.497668091692045       2.424396269259671E-002  0.815027185129861     
 -0.108590570686688       0.140911093899184      -0.373748644214721     
 -0.726202684290110      -0.651100886882621       0.909923084114477     
 -0.240577845997972       -1.12558927956030      -0.317175181416448     
 -0.648864871942492       0.722928787047461       6.864579031014929E-002
   1.00681530712919       0.258354258604885      -0.726791044125332     
  2.826998626533167E-003 -0.747028975535256      -0.184301163740118     
 -0.431750521942051      -0.368936491791518       0.345938547749052     
  0.465928394453379      -0.274326848781016      -0.149302584051628     
 -0.247274484643284       -1.44206533051204      -0.490862034788348     
  -1.52361728396269       0.312348623116695       -1.00019628351598     
 -0.152454557018221       -1.51413755933921       -1.81800894245725     
  0.678085808305636      -0.276189074546015       0.210344376381408     
 -0.438553353098904       0.185727841330953       0.601675907589336     
  -1.50141085690579       0.144492997609877      -0.932294856197340     
 -0.338384599918895       0.687618001260066       1.246800273854267E-002
 -0.192969172905595       0.596586618519360      -0.968898504148463     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.58979623134404        14.6839303524029        23.7320719308773     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7181583084302       -18.2561860344499        13.7178849069158     
**************************************************
     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
--------------------------------------------------
  4.209365473927280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75803160973036      -0.189266558009276      -5.096472937038631E-002
  5.046833768948236E-002   7.95465235090785      -5.686494772244394E-002
 -4.033158041547655E-002 -4.392803754067900E-002   7.76300254422096     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.995366695704500        4.11251710495089        5.82976557443841     
   4.77995143909170        3.98843958731825        5.97908127504474     
  0.729151074566800       4.457646973009585E-002   6.00384357493049     
  0.649998727080043        4.64246981008101        2.08410511493599     
   4.85201176889869       0.154248633001113        5.96561772845721     
   4.56042369538910        4.41365926792996        2.05286543020877     
  0.574204951017110       0.598004109293261        2.08442704791960     
   4.40553198989793       0.384232938406912        2.20752341386628     
   2.73693672606490        6.25386206242665       2.659088687235589E-002
   6.65986264428092        6.20588760143050       5.639034296126552E-002
   2.65910085312268        2.30109242697010       8.608954568024908E-002
   6.69947225616615        2.13678139451733       8.907193246363675E-002
   2.76658076725083        6.32764039877115        4.03923226775347     
   6.67191934129275        6.12238531607316        3.98582335915521     
   2.68141975053013        2.31981544544974        4.03926212401667     
   6.57891324195857        2.23154422586808        3.93791338125584     
   3.01696584277738        6.63347245777743        5.96769779909744     
   2.89011354230081        4.24753618902276        7.46453965200512     
  0.730020399872692        5.87486403301828        7.59554205439279     
   6.35169180391037        6.01656603219498        5.96247587366105     
   6.25564732725180        4.07490828518389       0.269591462163098     
   4.70830311822162        6.46078475645667       0.292993174828799     
   2.09630707420757        1.93896620874468        5.75006153940792     
   2.34245726440342       0.298554476314220       0.524495734994233     
  0.806511337179002        2.66608424755783       0.389216572690645     
   6.76884400855025        2.49929857115346        5.87179897540479     
   6.85846921328795       0.107228916250462        7.50500644602525     
   4.57359853946562        1.82733203981445        7.44993973145110     
   2.50944182652610        6.04366856387695        2.12515126546138     
   2.92663128960308        4.27143320799958        4.32027628871817     
  0.749628662313797        6.05016329352657        4.27301531606796     
   6.96599879775728        6.28308563235183        2.10551777519738     
   6.40155151377727        4.13440352951299        3.80016826683613     
   4.73161192746375        6.40694110982020        3.59098078287498     
   3.06207289722729        2.56829903808104        1.97333900926237     
   2.34541522802318       0.321733068973104        3.70628629425106     
  0.782131628875639        2.62156305998937        3.52761490454251     
   6.25497063438674        2.02025185018183        1.97031604288044     
   6.71539013267799       0.205216908366130        4.27470655283887     
   4.58781124791155        1.95356132429006        4.24350217470874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.585682843310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.06435317411929       0.539386039823034       0.459857296252150     
  0.579510303075093       0.304277307294068      -0.242159384954868     
   1.08427582695476      -0.162517399080820      -0.891557033527179     
  0.191902304839502       -1.69927218322595      -0.571917037262143     
 -0.190303399068786      -0.372955590113053      -0.283090152260161     
  0.327247641564906      -6.797393883456952E-002 -0.154577415426331     
  0.538746111908284       0.148102991355505       0.533490504018194     
 -0.379732500657215      -0.182873189262436      -0.950548219262810     
  0.393187857282444       0.639068811554966       0.935527077579142     
 -0.646071567804088       -1.37058070845741       0.599294538399465     
  0.195824702228821      -0.730974085975589      -2.515960785697222E-002
  -1.43959495486872        1.28140206268019      -0.490710977137139     
 -0.338984293635774      -0.324581596519532      -0.348734860706001     
  -1.52151628113017       0.552112687821733       0.534745496650218     
 -0.517847164711893       -1.02408331123787       -1.78328297155155     
 -6.277422058779547E-002 -0.335771873586327      -0.133636686471686     
 -0.671900050408411      -0.353100579217049      -0.695624375548197     
  0.338116119718369      -0.332156253620829       0.279819859942986     
  0.280258742911274       0.370422835080401       5.385760632515403E-002
 -0.315209975684774      -0.504218904225030       -1.36749141363083     
  0.163191193431604       0.951867832959235       0.419769616406199     
 -1.670705281680985E-003  0.200645650188308       0.673605397136156     
  0.922103686806942       0.605459600478576        1.90086656666988     
  0.307903594076351       0.186495565238444      -0.503418267742084     
 -6.515761959069634E-002 -0.163120416258062      -8.105923362782300E-002
  0.378540371101583      -0.505735132749738       0.432995118445237     
 -0.308887422661483       0.904187961000898        1.35394819523234     
 -0.310891392251273       0.718809877192720       0.535359878226959     
  0.308522796018484      -0.410145752460811      -0.965883642167485     
  0.300264232242206       0.563017378683391      -2.868575802877616E-002
   1.39327953985187      -0.198599024657171       0.359040808347446     
 -0.327463725304016       0.723146341439579       -1.10010455270870     
 -0.196299494021393       0.454466297595715      -0.309231147126521     
 -0.538589239853895       0.202877612516599       0.684640294048059     
  0.321343208477349       1.845830810403273E-002  0.660242742265689     
  0.534413114775215      -0.338508979235412      -2.487036544023652E-002
 -0.296832686794072       0.135057838116203       0.350283244903302     
  9.255317870442632E-002 -0.816227026369523       0.452061707276392     
  0.430861357184416       0.282612942194444      -0.435315393646877     
  0.108786436571289       0.105283053608240       0.154043432195738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6350881323234       -15.4877484021712       -1.23465814116962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.03256373864538        17.2297126575139        5.38586664827479     
**************************************************
     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
--------------------------------------------------
  4.209365473927280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68708612983779      -0.101703231920055       0.132613322502143     
  5.031590712826257E-002   7.88515425825188      -0.112282699257653     
 -4.051386144861138E-002 -4.412657298095047E-002   7.79808790685006     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.925026012773344        3.34582290228677        6.13372612823139     
   4.72184536935631        3.71421904746120        6.05489973741486     
  0.780001324257803        7.36868545546034        6.08374812121548     
  0.828892976775654        3.32447424774818        2.27252183913386     
   4.72459396991371        7.43936800268410        5.81371178296564     
   4.68977687910956        3.60130824905977        1.94366595536734     
  0.851741219616196        7.24185655152101        2.12424242473060     
   4.79985685024040        7.24019275827318        2.01727612923303     
   2.79936916708256        5.61130732508680       0.260661502898754     
   6.68341500825512        5.48380769056570       0.308446009442034     
   2.84740403114399        1.61941569040232       0.167541909424065     
   6.64924097710064        1.46510225804780       0.322666717205699     
   2.82388350580524        5.52266327134560        4.07334535785785     
   6.71690188845263        5.44073915541956        4.12985456399081     
   2.79024820554170        1.53725320315733        4.06844935232627     
   6.52854389918388        1.39491212494810        4.12021751344402     
   3.06528437659813        5.74508367191568        6.06934523976870     
   3.07580768253347        3.55849302074493        7.73076133942600     
  0.888920461235366        5.35767707012288      -4.469864982803373E-002
   6.44450382406677        5.62316678043371        6.07118308984998     
   6.36160261421069        3.50412310146184       0.130226976578539     
   4.84235289351817        5.70135930011591       0.493098294935169     
   2.42291182318290        1.30222007123965        5.88495826201226     
   2.45491735432114        7.54216917585768       0.330230214557854     
  0.836946406034848        1.95067655794801       0.340325959161251     
   6.82283526323097        1.23689199599125        6.17218098432559     
   6.97859495405323        7.43892080673872       0.346018374509894     
   4.77337243011632        1.21549970614269        7.74484232171531     
   2.62087130309267        5.16879347523736        2.06894888505435     
   2.67129028049225        3.55746764015772        4.22186419375363     
  0.881162358031649        5.85023265958421        4.20436008908296     
   6.98512925438320        5.21365397269250        2.29791196286242     
   6.86341931736856        3.36415229823278        4.32790146715256     
   4.72839565692781        5.26001123721696        3.95738141980417     
   3.10844183976862        1.79123585066332        2.05753551350855     
   3.03600728431412        7.45855168924570        3.55574351479694     
  0.823398174360811        1.42824887674092        3.74868423717011     
   6.36268261868733        1.80833519861981        2.14429791946748     
   6.45197230892855        7.31144164108109        3.87364920878517     
   4.60065066194119        1.70453552260341        4.66378535773798     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.972536710287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.844148188514541       0.245674145072056      -0.645782997902392     
  0.537054758362571      -0.824179019124083       -1.06172451031090     
  0.517924794823789       0.240021912968795       7.775728367308373E-003
  0.201441480597758       0.480704235903903       6.452335361088346E-002
  0.181493006547912        1.15571829516777       0.508464268195930     
  7.264839462513274E-002 -0.808561114411534        1.08931807490448     
  0.869351780780312        1.00477193773587       0.493236718017503     
 -0.458834084307470        2.57387186862419       0.650685070464948     
 -0.138465402830538      -0.700070987154691       -1.55030222840833     
   1.36160109726807      -0.901460501644545       -1.05647881779222     
  0.234029608236550       -1.07446079619343      -7.045445920559713E-002
 -0.509644899837338        1.27527248623618       -1.14684850785979     
 -0.125621935567559      -0.726135795787690      -0.851867371970426     
  -1.15750947577512       -1.56710425106832       0.959473638237250     
  5.778507165111649E-002 -5.370707788110458E-002 -0.987899512109820     
  0.300665819083129        1.37041206435380        1.04295441589679     
 -0.180170112760635       7.093626018648985E-002 -2.186482544012739E-002
 -0.411107589061982      -0.368921847070077      -7.169959177843545E-002
  0.326913683623496      -9.672500744063292E-002 -0.300173117581823     
 -0.162973547015720       4.909669005781918E-002  0.265440459722278     
  0.120398280955921       0.630344335215074      -0.419599292909396     
  -1.55886837163300      -0.674876617561073      -0.713720797228248     
 -0.434086795200236      -0.150947083348320        1.77210607753510     
  0.340765373197278      -0.120370161869023      -6.109793959556603E-002
   1.16812541265250      -0.211387408195306      -0.188580449710836     
  0.747570021271016      -0.243819883727023      -0.517751719970509     
 -0.169232074435220      -0.965921700941446       0.768796352350442     
  -1.75879740338922      -0.542265224530692       0.380425533332923     
  2.325649494528688E-002  0.488877092538472       0.557480202621263     
 -0.885553879544281       0.114333465237507       0.730692776524522     
   1.07190549187306      -0.322885788180592       0.314685945777312     
 -0.503285846509211       0.118017481106630       -1.31233717642765     
  8.656742703250825E-002  0.373342997948766       0.461439928221770     
  0.329341088362815       0.297716696480325      -0.459558637862712     
  4.893356614965250E-002  0.432839086023552       0.975704701399832     
 -2.370372149028814E-002 -0.330798672750145       0.907745079842973     
 -0.115131815686538      -0.666013539947708      -0.492551209886928     
 -9.803009474503131E-002 -0.750475887505856        1.04338838536257     
 -0.369577162910785        1.63795974363603      -0.100856854334892     
   1.31338166796276      -0.463523634405743      -0.966546436139836     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.7838607334752       -6.07076962375152        13.0219937016606     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.81657894995939        19.8808091358921       -9.02677921557653     
**************************************************
     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
--------------------------------------------------
  4.202957827860250E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76233557039061      -0.140026050109904      -1.954267318299197E-002
  4.944163158340861E-002   7.85267543885376       1.745660509216675E-002
 -4.118994184896486E-002 -4.486294098095284E-002   7.92821952614105     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.770277445018246        3.47098788864413        6.23051852854419     
   4.61911015745452        3.36389617969409        5.97872084367484     
  0.872465757273984        7.38238423931423        6.31537835344074     
  0.892435900660425        3.39986083683475        2.39775381287124     
   4.76961117637037        7.37298656974033        6.01237411261292     
   4.76348480342404        3.36901045566547        2.03761177216206     
   1.04270085270251        7.14012594583061        2.30321243810216     
   4.89054136402464        7.63006209394399        2.05123484746589     
   2.80670345025039        5.25986872267786       0.262302299825065     
   6.58423752445198        5.27995189146746       0.138975371901678     
   2.77663655372064        1.39335323605373       0.246480098836274     
   6.70479094926439        1.34256777511273       0.222501249870233     
   2.74499559829554        5.33263930251864        4.14624774723969     
   6.69404315484154        5.32162618255769        4.08795077683627     
   2.76607878225217        1.36496029089318        4.13228675092379     
   6.67117561713227        1.30620502550903        4.15085913152836     
   2.90065550883229        5.47358576732425        6.13475601029188     
   3.00603603833051        3.31135020099747        7.90610692658920     
  0.764750003078484        5.11864390582620        7.90207015873352     
   6.29374530729037        5.42587334017973        6.07700818805569     
   6.27300636892294        3.24129622909850        7.87039510483815     
   4.61950602943585        5.74284706911337       0.448393290655037     
   2.62936096790683        1.23927788792188        6.23116457175936     
   2.52968872828605        7.37504760602946       0.369610529449554     
  0.860168299938950        1.59200095965195       0.392569966688747     
   6.70335655106706       0.924290171982783        6.24079810806528     
   6.98166327325449        7.22048167298636       0.407320571492049     
   4.66623183425805        1.13236711707768        7.85379332268053     
   2.57885943840603        4.96170332442137        2.24586574564359     
   2.42776413336023        3.34010580517033        4.40611758225924     
  0.904307570562099        5.81480681996438        4.34607583753266     
   7.00698694269391        4.96585695548343        2.12903189449489     
   7.03465922815758        3.38763048205979        4.36361744395901     
   4.78744659070155        4.96168002604651        3.98571829215009     
   3.13443213084849        1.40195496027285        2.27977002895599     
   3.08910447367393        7.30900679723930        3.73611274247668     
  0.825484526155420        1.06571863698931        4.03487420633213     
   6.58846626776617        1.69773968351083        2.21969778197956     
   6.38785450464715        7.29884972124781        3.80539692955366     
   4.75705745201840        1.46050183168559        4.19315585775824     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.988839259415     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.366951736758556      -0.458646970634239       0.371869264988491     
 -0.139873809261115       0.210153609878753       0.164150835619901     
  0.333407162008902      -0.373004528233849       0.369436827251672     
  -1.00670304524144       -1.35628559444949      -0.545756367275102     
 -0.565681619654178      -0.665165412555886       0.105134014168053     
  0.311578936465698       0.629756329573648       0.124289892404187     
 -0.650558440880233       0.649075034573684      -0.739336024703585     
 -0.253272671473146       -1.47630399493727       3.991238214373369E-002
 -0.502817738949006        1.23038140563357      -0.731674207601783     
  0.551497792577071       0.375085674321707       0.251846825207384     
 -0.130898784274429       0.412762017780996      -0.227224164291972     
  1.756264845699325E-002 -6.600117160544092E-002 -0.163843542615886     
   1.68331117889971       8.969246687215122E-002  0.594119427555134     
 -0.530986594516033      -0.163372488356008       0.222375756635827     
 -1.790090769695045E-002 -0.484010379669821       0.873526335839763     
  0.636895891270396       0.537863207923461       0.194923628393249     
  0.334885751635704       0.184336305036629      -0.218343840968902     
  0.356923262383989       0.258676235669421       0.284920077946191     
  0.421821717857307      -5.669167639406123E-002 -0.261107396516471     
  0.400657178969491       0.271590016108141       0.740373451001538     
  4.697807531273621E-002  0.716369091791199      -0.124129329421263     
  0.904759844240571      -0.988209523801959       0.224893231613644     
 -0.363701482030331      -0.339836781628124       -1.58167088176872     
 -0.174788776841715       -1.17216803440348       0.362966209434761     
 -0.226655852830630        1.04824345163426      -5.517035745130885E-002
  0.519048915304454       0.527106277992754       -1.43185024900630     
 -6.668982482218785E-002 -0.190703130828075       0.233266962423225     
  0.320265667387601      -0.156000471327027       0.864049837384395     
  0.302592897188757       0.565899500178346      -0.495520611433487     
  0.182724656423793       6.567179576313194E-002 -7.173516979843457E-002
 -0.932082205267247      -0.481337750642332       0.253082922962528     
 -0.420549566662562       0.313674215692580       3.110960813281702E-002
  2.010898698441427E-002 -0.811506888297134       0.270206756675771     
 -0.719892620409368      -0.431357519607555      -0.407059407118831     
 -0.774154067969663        1.97157004922504       -1.72168891371318     
  4.167531874928897E-002  -1.10474422912564        1.17616306294482     
 -2.234578221682295E-002  0.622177087117645      -3.966866866587136E-002
 -0.505511419992942       9.181457375379783E-002 -0.593733250494511     
  0.412826013974886       -1.21087724234890       0.560960279120894     
 -0.162956288423522        1.21734455767291        1.10386876299192     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.4791325493308       -27.0202407340598       -43.1006859055644     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.16787639481775       0.468991493557788        10.5049254691108     
**************************************************
     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
--------------------------------------------------
  4.202957827860250E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71867256675531      -0.105394184215990      -2.034182420573357E-002
  4.882696608909139E-002   7.88814236958106       0.179943379302412     
 -4.028831247695261E-002 -4.388091130359491E-002   7.75467435294421     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.457188886301466        3.10284048389772        6.17884979271433     
   4.32556622109991        3.24140321103386        5.84767822030796     
  0.290765709915348        7.13252109763892        6.08709238787920     
  0.500579526537109        3.22500047208767        2.21461611109901     
   4.13482985911601        7.12386520433997        6.15669090638568     
   4.29361017538210        3.22560595903553        2.02804232926492     
  0.559444874033746        7.17558011992029        2.29424527330462     
   4.29252349193446        6.93972872261805        2.25901208272538     
   2.41616095870494        5.22519026463559       0.183897800980489     
   6.28484812788145        5.04358364355822       0.175322793243888     
   2.39245943490464        1.26218409137252       0.212670201575814     
   6.21985456855066        1.25684975344103       0.206397400118473     
   2.36737807975026        5.12482065900156        4.10985783123528     
   6.33937628543372        5.12668238574332        4.15136831472514     
   2.32753742545101        1.28841063073037        3.94690902119931     
   6.20605653705619        1.22301751400254        4.08931155604822     
   2.72994353586100        5.13514363862003        5.96135115187301     
   2.85618812181850        3.17190273298596       0.138403622139705     
  0.487326259233198        4.80808009825119        7.69022654048137     
   6.00167263314071        5.57094779523070        6.05265258880313     
   5.82214451494475        3.11873357589311        7.73383517552930     
   4.45712819505025        5.43024354190923       0.436642529881125     
   2.17768671217016       0.847245734481799        5.94175030695704     
   2.16524156439205        7.13586537661308       0.384853891028676     
  0.449193689999672        1.61262800465927       0.286224089873387     
   6.43720137993747        1.01550956334233        5.99613697202108     
   6.59818683364427        7.30762987250369       0.808649235372420     
   4.32472809768022       0.860567357435930       6.781599075231978E-002
   2.12680767198751        5.11661509892947        2.08579185147394     
   2.15188236577043        3.26352238369171        4.21655892317261     
  0.475424149189955        5.28177267826472        4.45227695286924     
   6.48023614027517        4.95949133977932        2.13266602993446     
   6.44861112036024        3.17308369132342        4.52720456009599     
   4.32482160358661        5.01423983183722        3.74836079953825     
   2.64661778241610        1.39229922850173        2.06915448944261     
   2.71953297487776        7.08596232658605        4.10881582540926     
  0.485138606555634        1.09883949366577        3.85563709929116     
   6.16551112445896        1.59743694676838        2.18697312587276     
   6.24916946247491        7.05794127162736        3.97047300822803     
   4.20859053431993        1.35366860249343        4.28475794669971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.172309154950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.231140992144120      -0.297806510621924       -1.29763993899469     
 -0.253989525951379      -0.234286655488136       0.312153426468617     
  0.496760518152945       0.359190917694291       0.329178786456747     
 -0.635983048324552       4.904940586965463E-002  9.593857782187756E-002
  0.274288194828873       0.679425798360948      -0.225149888341138     
  0.653941014401339      -0.225229356770097       4.600882208665987E-002
 -0.489855345700434      -0.276709550704515       0.160150638156800     
   1.14148963263803        1.07688781259818      -0.175109524601585     
  0.579835701025974      -0.973134700527866      -0.329613985975231     
  2.317120423168235E-003   1.38866319870710       0.774602387388369     
  0.686190078235427       -1.06984055362925       -1.60796033655971     
  0.272522937899457      -0.178896092823258       0.537119761532734     
  0.618680551770313       0.997494501763982      -0.490512218584555     
 -0.781959672196378      -1.039074046955372E-002 -0.394220787495865     
   1.11575279421678       -1.43247256032846        1.86695272718260     
  3.691871987770355E-002 -0.372682647746343      -0.491508169439502     
 -6.825798843750523E-002  0.372248949793761        1.46137455690506     
 -0.802469745454818       0.787793952077570      -0.612290127681754     
 -0.404794029737186       0.354148002749075       0.149687253499598     
  9.906314124378743E-002 -0.931686719828600       0.755272546385164     
  0.398788946721904       0.252098776630423      -0.247379821143895     
  -1.40067449943278       5.530648509316672E-002  0.190828958090914     
 -0.557960840318483        1.23597646295879       0.329142339718169     
 -0.353470422499402       5.390729385301567E-002  9.294445843531164E-002
  0.660625633715305       0.299097113876547       0.646365443735942     
 -0.215898647264576      -0.756431078486959       0.159145461975645     
 -0.288343370496944       -1.20679352784753       -1.25263227692913     
 -0.201705084686226       7.871390839923553E-002  3.381541594939517E-002
  4.635645042705753E-002 -0.277170731869700       0.906396819765546     
 -0.125928759707175       -1.18078043988658      -0.392605003844083     
  0.259426628241228       0.492580004304570      -0.142069846986211     
  0.679229624054849      -0.751174491136739       6.340632476011382E-002
 -0.352413257345327       0.211057742164297      -0.663683577871635     
  0.434440389309403      -0.830394204146396       0.370346054159227     
 -0.418126496600818       0.120004901653820       0.712330578318446     
 -0.983605912956442       0.304009686219177      -0.666079422037333     
 -0.939745650793930       0.223247825589878      -8.298347643860222E-002
 -0.370156144950513       0.500058394503782      -0.278792859957963     
 -0.393570044253318       0.655896310220167      -0.466055927041061     
   1.35062267412822       0.465136461283069      -0.185852990041277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6215363822568        4.57828430823936        11.6279071742024     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.51025380436453       -2.80734866378807        13.2328354849085     
**************************************************
     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
--------------------------------------------------
  4.202957827860250E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90293115155597      -0.130383787890592      -0.104899924801467     
  4.803187432776696E-002   7.74428648302043       0.158179048433774     
 -4.046028159369313E-002 -4.406821529063430E-002   7.78777488303081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.322250569657360        2.88702819015094        5.83688378985225     
   4.21316504884812        2.60807627599105        5.90185525234812     
  0.367339632573755        6.65779909017496        5.87138290370088     
  0.265584647881655        2.90443427074411        2.10164186716768     
   4.38115180982154        6.47431708136951        6.01244809500582     
   4.22209708773502        2.71297210249163        1.84555719264183     
  0.361236199105654        6.67530341082728        2.15967630770143     
   4.26319003112204        6.64763438118225        2.09412766424718     
   2.31560330725066        4.79860212946950       0.107592271289297     
   6.28646531804448        4.76875944804859       0.141301229670837     
   2.27091565440730       0.878034671652223       5.163688069489327E-002
   6.30851948596492       0.923635243367539      -2.995996234836112E-003
   2.29091074882231        4.70990314263632        4.09573161401577     
   6.13979551417064        4.66187460278309        3.89548814760590     
   2.32957528721813       0.894741202756240        3.85575280031618     
   6.14739996192355       0.804173139531083        3.83038211267589     
   2.67974688720705        4.60336018601848        6.05886173173596     
   2.62347711554174        2.84439181237927        7.61525454055922     
  0.313451021869778        4.43348961042377        7.63601342841482     
   5.92716608367023        4.37376322328889        5.91484111991610     
   6.08197536483775        2.81891795192562       0.405429220787321     
   4.18163878032913        5.09169309435035       0.350121402344034     
   2.13533696454508       0.941044376295379        5.74176110237525     
   1.86498760717300        6.78957512944741       0.116695943836883     
  0.331255396650778        1.24716268543139       0.227165749545484     
   6.28363374100525        1.14107952697027        5.81575872023547     
   6.47548750812251        6.55202272450039        7.63057698952321     
   4.22841059999558       0.663158214619764      -8.435081347043754E-003
   2.16518906124267        4.69587878290193        2.08859021680628     
   1.73407218627367        2.78763238298875        3.84779115801397     
  0.219756766188057        4.91470739771365        4.28284407781140     
   6.38920744349581        5.07847264699972        2.03047074104983     
   6.53066187509185        2.71192556342385        3.72341466417299     
   4.23022756473777        4.28325599042194        3.69795790900520     
   2.36738054963319       0.931095449805378        1.92749621213989     
   2.60236148930768        6.56762347714452        4.10273251511215     
  0.296216232171705       0.589412681162095        3.89714022172828     
   6.20410889033625       0.505699836569637        1.91231118065021     
   5.85017136792468        6.59770726394142        4.25842063740982     
   4.26652634027389        1.18379831286021        3.89513182985036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.337484296906     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.549388107631666      -0.980320543268253       0.394058582795899     
  0.587893331867068       0.316436875637391      -0.520696764001391     
 -0.191551042666677       0.952528228335546       0.784987287753875     
 -4.453150539497458E-002 -0.323781180567869       -1.05673341665695     
 -0.519234993637697       0.135310992097208       0.644542644902128     
 -0.332867841897521       0.415980958441012       0.783127789993838     
  0.179966443910804       0.991507134797677      -0.429146071196628     
  0.168933253419665       2.506452613389801E-002  0.283828204034692     
 -0.866816334846422      -0.289345717227706       0.497028756488890     
 -0.311097371407755       -1.04522349184879       -1.43237044406019     
 -0.257811401025434        1.03318473640391       -1.36272520385644     
 -0.240584579964845       -1.36601084156921      -0.240077224735399     
  0.400382537429384       -1.03779463867770      -0.690041911575112     
 -0.118952058877663      -0.770440734564447        1.23765358910285     
  -1.33361260533403      -0.439064483773218       0.489205397619716     
   1.13167408572153       0.165826802082828       0.567919731818703     
 -0.532184075074900        1.05316126099918       -2.31680676173482     
 -0.407234525153251       -1.22201800939419        1.66746200658274     
  1.430924528339238E-004  0.575019091881314       0.377543659185459     
  5.011343033178254E-003  0.345424715422096       9.955405927049754E-002
 -0.445530057262157       0.256066410118794      -0.124881522472803     
   1.35908031667352       0.148595205742154       0.223936632735988     
  0.306122985620976      -0.350745080480955       0.920167121785087     
  5.249045536939608E-002 -0.886978463035960       0.248002166482420     
 -0.295458479473371       0.214724024321145      -0.163693450626050     
  2.484975967067180E-002 -0.427941382366175       0.354939248280679     
  0.362599413153046       0.883271318781102      -0.435118029183466     
  0.624179602214205      -0.347175402968580      -0.278634926080718     
 -0.753242782672589       0.412188548954790      -0.182448442683000     
   1.55222525006755       0.547198393880680       0.973434871418832     
  0.579181722294323       0.791897661146063      -5.234293418705304E-002
  0.142811629475693      -0.247089728477035       0.104399527479809     
  4.046007653081819E-002  0.317855296926219      -0.698837994034194     
  3.234993672054270E-002  0.339874917356515       3.012398600128454E-002
  0.302556274306129      -0.316489262677954       0.573854236422912     
  0.171564934972590       0.980765547870629      -0.217185878616066     
 -0.294879680430129      -0.806466370169806      -0.561050128451538     
 -0.192457964169717       0.118871665589101       9.849634363350759E-002
  0.351486100505297       2.953158349676056E-002 -0.381277260779785     
 -0.689453558430786      -0.200611875824429      -0.217380694235849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.0251917564202       -9.87223870418340       -5.63501424051813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.85249316764225       -3.17645960425758        11.1056833642859     
**************************************************
     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
--------------------------------------------------
  4.202957827860250E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88765790807385      -0.249917831600207      -0.109326803067136     
  4.907612801269268E-002   7.79797076483458       2.141949942279336E-002
 -4.005904802446735E-002 -4.363120282767408E-002   7.71054564512331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.237802226416844        2.93843890068492        5.67479041090348     
   4.21626807736898        2.52205008850461        5.81686641896679     
  0.294733571743584        6.79206506173344        5.78729692893686     
  0.250802970134502        2.79515051601128        1.98105933787633     
   4.27571219925768        6.41322816807670        5.93519025738268     
   4.09530058404681        2.62100297068903        1.86277284478329     
  0.311326242264202        6.87279961007777        2.01018889553584     
   4.28976875639750        6.65372087650120        1.97424000104267     
   2.25557108885818        4.75486486400856      -4.668485266009080E-004
   6.38607722058189        4.57546949558095      -3.453901207825374E-002
   2.21137516029785       0.831956960160469       3.689385550728950E-002
   6.28574107697340       0.656590996365475      -2.702282857736321E-002
   2.40018962717022        4.81783031794371        3.67603556031920     
   6.27572579959493        4.58396100132807        3.78548060553983     
   2.32318587900924       0.801786460852809        3.98725933053944     
   6.26715405214950       0.711040553313774        3.92412227646071     
   2.35553219052490        4.87801528815587        5.93358530679786     
   2.58747371531545        2.82949076788638       9.419118103401090E-002
  0.232047543366590        4.50008095211131        7.38231270801501     
   5.99006594547151        4.27306459205777        5.64684233709305     
   5.94614936831356        2.66409801852554       0.191992432721728     
   4.26990148920840        4.88596105096981       5.906635819339329E-002
   2.28203905541196       0.603909719109911        5.78497849384992     
   2.14818680485745        6.78786637057254       0.150162901167900     
  0.289589415092550        1.35387897297811       5.150596160957719E-002
   6.24392921209427        1.04657826779880        5.79145881999968     
   6.59832412550479        6.42143242849086        7.47664742374246     
   4.33360392973623       0.554729712133633      -2.605351180040115E-003
   1.85496366597266        4.71271229537875        1.89427279113551     
   2.14752359132661        2.73704879709045        4.22955671485565     
  0.418888328695090        5.01224060397834        4.08678246951563     
   6.61918231697801        4.80235024566901        1.90359067483928     
   6.57055079770191        2.62229437905368        3.55718467184932     
   4.28847404899921        4.49740839836746        3.45664243248076     
   2.27243407649143       0.891297957757826        2.01245445253470     
   2.61820869649308        6.63340292252789        3.70748884726334     
  0.346159489038591       0.647575284265639        4.00523641372005     
   6.16714850750208       0.390989491668808        1.95236043804258     
   5.98465458446843        6.52460274270822        4.22275603907519     
   4.31534995705437        1.00546039488042        3.77238268948856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.947563641559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.490994173383069       6.785211885106245E-002  0.440896047820806     
  5.072937804663905E-002  0.549742582737484       0.222880008497128     
  0.473951818187539       -1.12123394678037      -9.523687025085553E-002
  0.144237107944064       0.859210098710694      -0.689769202114547     
 -4.660912995535862E-002  0.141722004381492       4.535165975868986E-004
   1.43711240202187       0.444287712310947       0.525256464984435     
  0.486334782221976      -0.738143171304874       0.158475230075763     
  0.202362740437035      -0.155469057932055      -6.123352438173442E-002
  0.350475593830117      -4.346266097099719E-003   1.38455618267843     
  -1.98355185810842      -0.369706884932818       5.634329261968610E-002
  0.748266560347540       0.656965372289626      -0.308025166800857     
 -0.526643466634943        1.28742410563642       0.182099423112484     
  -1.93550716135753       -1.48127804855737        2.49999750225179     
 -0.249605384571422       0.254233998191624      -0.254407886019649     
  3.879043863498353E-002 -0.132104119222894       -1.36824617346668     
 -0.881750551713687      -0.563411010479734      -0.764964624757076     
  0.734239039649316       0.150530904904064       -2.44363853587697     
 -0.291780720527528      -0.952748453333086       -1.02990865314233     
  0.951907890889095      -3.240082788571967E-002  0.411752575986437     
 -0.106061983849918      -0.226913289138520       0.588619060397073     
  9.723797034348422E-002 -0.239401414423593       0.514725101921763     
  0.512815752599603       0.520276337407558       0.885232886060845     
  0.110797815900625       8.256951488498440E-002   1.54086681605231     
 -0.902836626787946      -0.892405660084051       0.388582716029060     
  0.364854050552599      -0.972372284507221       6.607645847855563E-002
 -0.271614160822687      -0.586846520737693      -0.110283380714323     
 -0.200033506713846        1.12986741765111      -0.146718217968958     
 -0.695009480142726      -0.378337093208322      -0.209036706819990     
  0.627469370287495      -0.343114137440026      -0.356246414353823     
  0.328033977280908       0.660834959931298       -1.14657576819160     
 -0.597013583845477       0.404531911882700       0.284776178673942     
 -0.171555123997459       0.379434529685398      -0.412578908933957     
 -8.734593848885001E-002 -9.496957574269360E-002  0.238233722510580     
  0.286182674751696      -0.145090428390720      -0.347197774031498     
 -0.257204757411109       0.557624211814207      -0.158789307450100     
  0.276198261679582       0.933935091825556       0.169362023169258     
 -0.421654909093127      -0.110089625507460      -0.590978338471783     
  0.817442585462300      -0.121640335693959      -0.180942283084657     
  0.334816085760956       0.379065237080363      -0.340796681592979     
 -0.233443867065715       0.199842904118817       0.457300741392554     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.01965064907173       -7.84068000492838        14.0107633467019     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.4777093907780        8.05151926800834        12.3215496863104     
**************************************************
     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
--------------------------------------------------
  4.202957827860250E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79382608116977       9.360548456941110E-002  0.116376304668362     
  4.919831801416518E-002   7.87329217809768       8.981713420924967E-002
 -4.049297350091029E-002 -4.410382240812226E-002   7.79406740507307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.180593712293461        2.75139201208384        5.83286020248950     
   3.95500348053765        3.05571627414487        5.93066728420782     
  0.421276174834722        6.68381786486057        6.04510457497469     
  8.550891191828809E-002   2.90128237212404        1.75880767069491     
   4.25589325013430        6.99340976718731        6.02893271706115     
   4.05125360071329        3.01423954951601        2.12106884679487     
  0.294785592107590        6.75813016480001        2.30954603279592     
   4.27484145906769        6.81885642449754        2.26458730451493     
   2.12865313191549        5.04704855434719       0.191208521652713     
   6.03774059022413        5.03050665122780       0.178976371909629     
   2.11089513403650       0.954038420831346       0.125336735511270     
   6.02318411247435       0.907671230834794       0.284736189738844     
   2.19182907192807        4.90208603653264        4.08641681286150     
   6.09523353198243        4.85849030912642        4.13843057687675     
   2.10481294407529       0.954024992405573        4.03473001542399     
   6.01383539491488       0.978730449159934        4.15300324850258     
   2.63982085483497        5.10127332261999        6.05002837030708     
   2.27331499681658        2.83620444118524        7.81854870636099     
  0.214059382168028        4.57060218540566        7.63891753104560     
   5.79177276936107        4.66005105226808        6.08268261580319     
   5.65043908803023        3.15340439729918       0.599887858656045     
   4.11921020740306        5.33134573775676       0.479165043229968     
   2.53001564265827       0.693567978551143        6.00926825013205     
   1.80489199052235        6.93583370499970       0.311551020862963     
  0.163961508761242        1.11564705013653        7.72749495759645     
   5.71799246927626        1.09514920424588        6.11163694755698     
   6.27998420159064        6.80299517655041        7.76049190779164     
   4.07045795739715       0.538418542516071       0.526056786452433     
   1.90797721374170        4.74419168056169        2.10075752099303     
   2.08070691022928        2.96795018501535        4.28296388598308     
  0.337021453189386        4.92690136934943        4.43373219219129     
   6.46600915946003        5.16146324597260        2.20532843655034     
   6.13087724108392        2.96627066538293        3.85271609154664     
   4.19010204178492        4.92395109318857        3.87690693109853     
   1.90051361081809        1.11649539299309        2.05540763532011     
   2.22399110638289        6.90018005612482        3.86144762547814     
  0.280933073153873       0.839205580707619        4.31516908017909     
   6.40726068713929       0.710036098707312        2.11584838338434     
   6.21712371011410        6.89282901014439        4.37403225902779     
   4.13841108605600        1.00008614069334        3.84973866287609     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.330152877570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.559060239416318       0.530896948416915       0.464800037940688     
  0.420017942955432      -0.613602264165493       0.519707641304262     
 -0.602961047532083       0.539553443854464       0.129745681919137     
  0.662937109809955      -0.219173527672304       0.397210548188711     
  0.296730233130493      -0.778364187464727       0.818274342302608     
  -1.34265998963415      -0.373548438519898       0.316479544586651     
  0.447710158674473       0.697324903434644      -0.121746052214006     
 -0.235797959921076       0.592278101704942       0.119904924464842     
  0.955894217384641      -0.974055061648179      -0.170124831115902     
  0.207399012165203      -0.377776554682705       0.664044966631517     
   1.06692014983554      -0.606756291923317        1.10711891759833     
 -0.261595242322305       0.200736908472022       -1.21246337601752     
  0.662061390299087       9.307061788448281E-002 -0.230959443777305     
   1.04547869086264        1.09515330703962       0.515885298755689     
   1.53901181188510       0.127902906863184      -0.832134710925339     
   1.13590093707786       0.195591786941979      -0.597942685248287     
  -1.04165183336540       0.128364737573792      -1.746877932272039E-002
  0.748647524858818       0.870558735916493      -0.395154908197009     
 -0.231204928466442      -0.278911097532821      -0.345336122438777     
 -7.697655623596328E-002 -0.400764434149667      -0.568996996481518     
   1.20709427867419       -1.48459460869937      -0.912214604757591     
 -0.410042863539921      -0.411219076903517       0.133051584094686     
 -0.999470987235758       0.525972123359305      -0.478122959536363     
 -6.838543750102706E-002 -0.679666330056981       9.791838266181829E-002
  -1.13523412229890       0.902651799305975      -0.958529106947950     
  7.284043442189474E-002  0.819518825214312      -5.590672737372757E-002
  0.591037267406309       0.818049339768226      -0.122038566192024     
  0.616243375413360       0.980974478491194      -0.549753476453667     
 -1.701333427548678E-002 -0.269393285904516       0.249795922044382     
  0.331082085462705      -0.526837578610732       0.193391885276385     
  -1.02216234133968      -0.212765762279865      -7.278592171133960E-002
 -0.700995856257648      -2.095848951022770E-002  0.129753634067469     
  0.185966767462509      -0.705210845813188       5.258205618826237E-002
 -0.610045286143506      -0.548211116705687      -0.462432119777312     
 -0.164948145772747       0.620041887827446       0.707117332877881     
  0.266554581731329      -0.835179466610405       0.257960835616515     
  -1.21464437956905       0.167332194107131       0.462198918895443     
 -0.709457679284258       0.349876496064456       0.766404888406429     
 -0.741698817616445      -3.139782582370872E-002  0.192658716433464     
 -0.304016449249476       8.775312576902122E-002 -0.177212026900843     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.70317481127831       -15.3757200084790       -15.0392396815048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.0318729201233      -0.640176052915821       -6.31951352854902     
**************************************************
     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
--------------------------------------------------
  4.218618157173606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98398860100971       5.240789239497210E-002 -8.065852044213714E-002
  4.844256074671287E-002   7.81047114328687       0.159493347745162     
 -3.989347035120504E-002 -4.345086022331451E-002   7.67867533690890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60831836791066        2.83622224281204        5.70841885272451     
   3.70089513312136        3.02057783894121        5.70619002402078     
   7.83527187868937        6.82294050644413        5.96735958031454     
   7.73357251005098        3.01000233018797        1.64711627322632     
   3.97648325898919        6.99087307655919        6.07098650793085     
   3.73855270458036        2.87727403066421        1.81760527535538     
   7.79899011413497        6.91696442382488        2.11639062700394     
   3.85232210484070        6.77519848938960        2.05494215064605     
   1.83043429360129        4.88034135597929        7.64841022212848     
   5.78666625575772        4.98191199617858       4.975630286647310E-002
   1.66176333572733       0.920589089143970        7.51290202924222     
   5.79694504312294        1.05848406616851        7.58066224226223     
   1.68940012389864        4.78998645184469        3.81637584112973     
   5.83409483419182        4.94419575399444        3.82363106972131     
   1.55721257232203       0.953035502426003        3.82537705653340     
   5.78977718273573        1.11911764806713        3.76549553644029     
   1.92516883106260        5.17358810071396        5.74548346935184     
   1.79404370989963        2.90469348678915        7.27589616775592     
   7.72242545116911        4.70399526450597        7.47976021140375     
   5.61112501253269        4.58838605994456        5.81032122920453     
   5.67120415638369        3.01777429433827       0.182209381017533     
   3.83699595830770        5.18492834928901       0.197035538746309     
   1.97895303278697       0.640342593839658        5.67737140920013     
   1.53709002114992        6.79913800497525       0.242874638621139     
   7.69971655750076        1.06877861852085        7.30189213532327     
   5.59724857198779        1.36182922282121        5.72483722075782     
   5.96151112460889        6.84513353359333        7.59544840508215     
   3.77422949325005       0.715602364073299       0.207090183306559     
   1.79498683746044        4.62669208074669        1.87708739089139     
   1.32204511887811        2.91462451891125        4.05439532637215     
   7.76083830863673        5.29663563278789        4.04717683090972     
   5.90214828825578        5.03015486348069        1.96962777724721     
   6.28590910927088        3.00641804900746        3.57583309092195     
   3.65887621286670        4.41955576093015        3.61825520339310     
   1.20334267193842        1.13789600836251        1.83273658138123     
   2.12816806511973        7.00391718890714        3.62896184214545     
   7.70075320558432       0.562006124742551        4.10531909187284     
   6.09502344941570       0.911864878227398        1.81369440789207     
   5.52464722446568        6.93882320298179        4.05391740270194     
   3.86899204595995        1.38014460629538        3.68768405200405     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.143784068801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.595569575760317E-002   1.38727644394163      -0.300728776070568     
 -0.206852841227467       5.317975977935541E-002 -0.980583862051089     
  2.227992634818362E-002  -1.08473190060119      -0.131823293713429     
  6.682145954213072E-002  0.129915895761064       0.302794393569241     
 -0.653113728161067      -0.476524449377878       -1.09335328255241     
  7.361137357556310E-002  0.272206638128506       0.415799087876424     
  0.281293052198653       0.225153681351926      -0.257238431531120     
 -9.773211417971643E-002  0.143621038259311       0.496444938497615     
  -1.26605770826075      -0.142377160320482      -7.316533745396733E-002
  0.794640476511025      -0.998279222640947      -0.425759815696306     
  0.569250447671746      -0.289814499828061        1.56045865958942     
 -0.682877297956369       -1.05134747353135       0.984974824414088     
  0.683779997179623       0.604049505700912       0.734706493983959     
 -0.366902441345855       -1.02355144754831       0.897957979439787     
   1.43997161931241       0.443683193970250      -6.141153251765787E-002
  0.104316095186497      -0.819318555629499      -0.385721499178314     
  0.678359197824391      -0.171618680266438       4.689997411846646E-002
  0.895106663092100      -0.331535986450173       0.516586726245930     
  0.264119849908435      -0.115883871086746       0.190831116622754     
 -0.346262869970425       0.744520894430791      -0.867566248024364     
 -0.690990467880008      -0.197832395997361       0.297039460081507     
 -0.205804485456569      -7.362622205337209E-002 -0.298451638963178     
  8.495379342947640E-002  0.211553868872398       0.153029026743103     
  0.151151076763574       0.843424482122989       0.469325886934336     
  0.301414465166152       0.330895192247200      -0.351965565903500     
 -0.748650896978409      -0.543873235391323      -0.339277434965091     
  4.644305722824566E-002  0.762303206761020      -0.241011787200794     
 -0.172694651565008       0.733238317550802      -0.178033078041010     
 -0.858588698995894      -0.217617980461087       0.217363347794049     
  0.249241725942235      -0.537390239157525      -0.405309011166645     
  0.185939819921195       0.162372147344598      -0.589816031893145     
  0.127286547331185        1.18943932290008      -0.328457956794127     
 -0.551780349369891      -0.113649272704965       0.390541515146502     
   1.09556774237373       0.205994780956874       0.535088965368172     
  0.796430579954599       0.267198061873215       1.103325961150670E-002
 -0.295593118801012       -1.29256980714043      -0.415362846254974     
 -7.532432125102925E-002  0.952000933624170      -0.516889410562790     
 -0.372999689061424      -3.095126218527046E-002  0.352433817390768     
 -0.701476832916364      -0.506867467846623       0.104178483492067     
 -0.720453430619054       0.346765073448480      -0.421507023225888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2727103366006       -12.9653922364153       -4.33255070814034     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.9442290629571       -11.9076991017170        19.0087943160301     
**************************************************
     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
--------------------------------------------------
  4.218618157173606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79032544303766       0.128446359283074       0.216381114007160     
  4.916926246520411E-002   7.81369246944288       2.258858759743450E-002
 -4.071414211739931E-002 -4.434471312429483E-002   7.83663783040256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27797350517331        3.00927795162228        5.99633121316536     
   3.50692362349114        2.89211590327319        5.76940532745125     
   7.62865112279591        6.91938148459629        6.04947114477908     
   7.32372118704673        3.01337997460045        1.96032766834043     
   3.59079157231521        6.73047092112570        6.09870853461702     
   3.37994742616542        3.07298834287502        2.01533467677643     
   7.63383057836294        6.91312800293766        2.24563756318051     
   3.88595311061307        7.00628729515171        2.01194335859455     
   1.63461884772256        4.84616908601596        7.83085050544984     
   5.47807095826050        5.01957860708318        7.92616598342952     
   1.68622334285938       0.902656027633253        7.70680483796199     
   5.41678146680750        1.17521356614451        7.94833071573799     
   1.62723740469556        4.94353983147357        3.90310672448638     
   5.47923042417687        4.97905079947284        4.02334745785614     
   1.67927416234046       0.957982099563129        3.80907253189609     
   5.52524124706728        1.05361655527331        3.96691771615741     
   1.80324843060761        5.22266207177180        5.85385883358901     
   1.98980231028119        2.89875392925175        7.40420365256161     
   7.52760687673376        4.64068027407081        7.91689516106784     
   5.25016418688438        4.65641158951841        5.93576074720025     
   5.30453255797468        3.15489661784273       0.462050564535326     
   3.61856476547397        5.17544291793654       0.129372960450718     
   2.10532241507940       0.809389053966816        5.84240844817093     
   1.32215117959133        6.80724897111155        7.77159878637278     
   7.39917511557361        1.37312864081197        7.50786848212314     
   5.22553466241386        1.34451541372820        5.85488615391430     
   5.54777629006450        7.00825508952834        7.59310289616614     
   3.54539651563700       0.812617259511492       0.245613474106148     
   1.33003002464409        4.68497310323634        1.93817817837379     
   1.40601232316469        2.84564817517953        4.20254078820212     
   7.41422886507407        5.39989218279993        4.21933609032909     
   5.75267901987029        5.43129027174383        1.98999545528183     
   5.87426820789704        2.98776017135212        3.85636481316957     
   3.67973731707123        4.68301841333053        3.66960585280203     
   1.23873482443700        1.26300166554809        1.85156996858147     
   2.13143068160050        6.79444056212198        3.62114052196151     
   7.58097052799788       0.709653757806741        4.36024410856279     
   5.79420519644980       0.876369799228702        2.05389178629026     
   5.24994288547632        6.90816411968480        4.06077833685102     
   3.59178331363703        1.45182577441758        3.35813748108926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.042394030883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.608362428430089       0.431084695567605      -0.756261839119813     
 -0.368001494814429       0.500725237941161      -0.602907701827618     
 -0.949702025695420       0.282701140159880       0.673841624216034     
  0.316953311221287       0.416101760143399      -9.349694615805948E-002
  0.824025825148014       0.807396845236021      -0.744374210557751     
 -0.289273513812995        1.03107324037336       -2.15490911452516     
  7.513028243540827E-002  0.344821912175651      -6.910682837971294E-002
  5.852692153833448E-002 -0.499571250789406       4.111656502214182E-002
 -0.151800081100339      -0.166635182253762      -0.821819819918660     
  0.618819693916947      -0.251874828803183      -0.143145368465408     
  -1.49534543837416        1.50073291880373       0.293315625511742     
  0.542880532435151       -1.01450257444372       -1.00834922154357     
  0.530400803753048      -0.613854473182306      -0.320100510309030     
   1.26087127378288       0.264571654192479      -0.647384330437834     
  5.928718519895843E-002  0.354719500538264       0.501802179342107     
  5.389011992527742E-002 -0.118350552666728      -3.630940912470475E-002
 -0.427330206939511      -0.875772034967183      -0.558816007435932     
 -0.918887268176804       0.191714858054959        1.55710546271818     
  -1.05349794079975       0.195449613944124      -0.755649858986012     
  0.581836556549023       0.133608579941738       0.279757155306395     
  0.183074382779803      -0.732331467662580      -0.211754536302205     
 -0.675157942237719       0.477909101781144       0.725240050784015     
 -0.246875934236474      -0.871865868992386       -1.23856194134639     
  6.110284725636260E-002  0.384453144565014        1.36483095174098     
  0.301562434579848      -0.640608089597534        1.08718542839041     
  0.227180701870049      -0.336279930723688       0.833751769444535     
  0.982736674341034      -0.644912317188683       5.467877783270206E-002
  0.775762439980121       0.130040785826586       0.627300226782636     
  0.638722709248560      -0.178675811963045       0.152946969486875     
 -0.152322619833471        1.19947994572177      -0.470714304946345     
  0.761170663816358      -0.414884817055528       0.193053572560780     
 -1.395583441826414E-002 -0.475261949275519       0.310406030866261     
  1.837962229544032E-002  0.327839717718892      -0.272956507707085     
  -1.53708448667540      -0.256486697874091       0.238765427820287     
  0.420390830174370      -0.516273416286842      -1.426914401990814E-002
  -1.13709323707236       0.855939385674012       0.209366526428618     
 -0.546264503361641       5.542286128610878E-002 -0.272671265908082     
  0.529471014163442      -3.748020049598919E-004 -0.776439864376553     
 -0.481456186056077       0.809904854749205       0.872987186022123     
  1.874157350065019E-002  -2.12929127118339        2.02469324347597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9289236026228       0.881247049432578        1.48279260541634     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.5579847589452       -10.3889423750008       -5.25824724628064     
**************************************************
     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
--------------------------------------------------
  4.218618157173606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80654307130364       5.229489454886948E-002 -2.722382316959882E-002
  4.878113075463935E-002   7.76490289072649       3.816818783420069E-002
 -4.117258224714673E-002 -4.484403338455123E-002   7.92487815862580     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36352670999068        3.03983602579575        5.72969227354706     
   3.43235902670680        3.02367377552988        5.57133905831098     
   7.49315469589186        6.93707745115000        5.94920411663767     
   7.38985158584669        2.86898565815380        1.77811379180634     
   3.71918847286635        6.86141083573351        6.03658855932557     
   3.38105625823059        3.04409158164626        1.45141818153755     
   7.54853185022859        6.81814994628342        2.00356915397471     
   3.72353623697415        6.90742415169639        2.05492083699213     
   1.57843987800985        4.89394969903588        7.75427903447401     
   5.51355632316233        4.77766547309539        7.82950780749903     
   1.68504547536965       0.877330267897866        7.82183165541163     
   5.37795422390435       0.937015664769154        7.88363924208905     
   1.65833052635016        4.82285381252068        3.82160910415627     
   5.53697854144257        4.85447222272832        3.85319442828814     
   1.59520172916143       0.921962406030162        3.90314050977221     
   5.39411829477624       0.975579867105029        3.78800570936720     
   2.01664414617733        5.18130143162475        5.81528003441559     
   1.88558195576487        2.98877225764891        7.41596375370350     
   7.39867910823357        4.63957433179376        7.44393964291611     
   5.14313675868299        4.61712156825018        5.77333078328843     
   5.29774542321655        2.86934757107134       0.140556482646414     
   3.53728347871026        5.10317225353623       0.148283630450663     
   1.77648101405842       0.652535741453583        5.77217096444640     
   1.30747668603228        6.81927965274413       5.646077918520883E-002
   7.57864432104341        1.20316657576895       1.598854667137490E-002
   5.45522203969820        1.10704822691319        5.93063707250986     
   5.60036816636500        6.64577450738571        7.58508753350521     
   3.49895263341567       0.524789776023308      -2.534050518174603E-003
   1.20222274501780        4.51903163029382        1.84701666749340     
   1.33713555899226        2.95211737766839        4.29437119332356     
   7.53148718622309        5.16894908230312        4.30896919419545     
   5.85703397743088        5.16391139368696        1.97905895393132     
   5.71930369312217        2.95868686071895        3.67750946914001     
   3.48672666650539        4.61823729090334        3.15149507477794     
   1.39626638479753        1.19587892809504        1.95141189144675     
   1.79294632438131        6.92850167747290        3.49280420420057     
   7.36235360244600       0.645363625664213        3.79250239680968     
   5.58578484410965       0.826174030509414        1.82075038539238     
   5.21435033187181        6.83694746784543        4.09208369270307     
   3.54709815444639        1.30829914629552        3.59050871810603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.726357730222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.445507920688005      -0.566755248161378       0.533278073083621     
  0.148803332573186      -0.487966571002416      -0.343495975946724     
  0.171617926987936      -0.187256026021568      -0.184056498457442     
 -0.283759895642751      -0.380594049737493       0.100569809329877     
 -0.211594145857719      -0.873860709228124      -0.409230407751398     
 -0.170799103106030      -0.184321968226211        1.81545454354932     
  0.452796283182929       0.460416585515961      -0.214829099414361     
 -0.274774558695867      -0.675078892187832      -0.276011727205432     
 -0.249834515409472      -0.271895625258482       8.732977917386271E-002
 -0.778758875337468       0.498622604798177       3.425961708595936E-002
  -2.81243297106210       0.439920006925025      -0.237272484829970     
   1.29812038689771      -0.521431203406945       -1.07351585736948     
 -0.884111866421217        1.12861950285863      -6.346356560686141E-002
 -0.540981624296223       0.144434904927990      -0.398623093792825     
 -0.234124886587454        1.61822864169014       -1.01348435187561     
   1.35106517268570       0.520943247841426       0.764462633337474     
 -7.643611217451539E-002 -0.229046522720639      -0.455025219933370     
 -0.158221872787295       -1.17890898830136       0.240586388403667     
  0.301152916453551       3.026176426066706E-002 -2.663288007597726E-002
  0.221940996087629      -1.141812871546823E-002  0.154684465517234     
  0.252776989400179        1.00170257294581      -0.279282115447616     
  0.680565789667135       0.246641065723580       0.389555986575803     
 -0.543287306639642       0.129835158981354       0.827985956872200     
 -3.073856921279683E-002 -0.535046095544812       0.246127824530318     
 -0.995142721810553       0.438556798473241       -1.38506426370943     
 -0.164975770329319       0.202397350473435      -0.480802641083015     
  0.797993702414656        1.01090851234346       0.108649150243388     
   1.21046053500504        1.02273585867762       0.805786011302420     
  0.208561820322436       0.504465913570366      -0.182635596730776     
  0.468272655402445      -0.381559599466183      -0.837740728521483     
 -0.361823313473072      -0.111805035228961      -0.176462675139312     
 -5.799094923389680E-002 -0.251931512784599      -0.853998279448489     
  0.705984237877473      -0.238882605477418       0.119943422110107     
  0.362139075325462       0.328151977446462        1.75326741282872     
  0.900514711442032       0.712523202022015      -0.495669032207038     
  0.602290099896925       -2.75692074113801       2.648903028795166E-002
  5.155047432488293E-002  0.404636427003632       0.931059137438089     
 -0.351830836166834      -0.455818241385663       0.231797858732742     
 -0.174000053572593      -0.416057496672326      -0.219214975829308     
 -0.386462588294077      -0.126278636686166       0.428826913681943     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5388273555311       -7.68844514673300       -26.3050780700538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.44475411743039        7.88144777082096        13.0642652524948     
**************************************************
     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
--------------------------------------------------
  4.218618157173606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94809296939696       4.804041769761692E-002 -0.128961768353004     
  4.742035209014801E-002   7.70345947515917       0.226788324677825     
 -4.112418936193189E-002 -4.479132519757845E-002   7.91556352013516     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50490647868241        3.03778242070642        5.66429380912533     
   3.50987693608194        2.98299696450630        5.58772640340427     
   7.65218683206641        6.90602693755153        5.83916638866636     
   7.51431845796953        3.00184595016620        1.65793975784183     
   3.71036201434758        6.97158678068642        6.10150866173039     
   3.46025574470440        2.95706204467262        1.63799693962193     
   7.62388362100594        6.80541590781028        1.93429143108299     
   3.74198809085535        6.81674888742382        1.99228510023896     
   1.62503888841658        4.73114141068380        7.78949918688263     
   5.57298943003936        4.98369849534461        7.83021995820145     
   1.47598044101749       0.977059322195309        7.64495092725555     
   5.43526165943096        1.08016042033959        7.58832197811167     
   1.48758984761074        4.80688810342902        3.74365747384405     
   5.64033648787059        4.91586042801178        3.73512923140303     
   1.63494326101882       0.981138445902828        3.66686062091791     
   5.59479151578637        1.10652861824497        3.69856869778975     
   1.95531753540106        4.88984603761672        5.75481018519811     
   1.93970858707708        2.89065989471076        7.41998004008980     
   7.61983416497652        4.66134430665045        7.47788838390223     
   5.35191470530908        4.52524580195390        5.76599005730515     
   5.31952849582004        2.96959846774670        7.88805512387598     
   3.65504854357927        5.10132965796460       0.203261025868379     
   1.79979695008450       0.849887578144710        5.67916909754692     
   1.16508511051968        6.72839023899160        7.82600634547850     
   7.59845468614681        1.31726368724646        7.44840052043451     
   5.59737822691923        1.00610304244090        5.69109919975143     
   5.80648335372421        6.85898532040289        7.85367360509166     
   3.48768534717099       0.848813711294414       4.411794830174625E-003
   1.36228851620720        4.47054540144002        1.87347764349704     
   1.14302569304388        2.86211575047404        3.94459462664495     
   7.55541825540320        5.21392729677353        3.96844187840740     
   5.89972408292478        5.15798924988386        1.85168163510452     
   5.95135673082678        2.97390086410075        3.71129764544526     
   3.66360046789956        4.36638853876084        3.58130814092962     
   1.36848682241338        1.23501797998991        1.71740999297765     
   1.92489147499921        6.80247911463359        3.39051136904293     
   7.50275186070382       0.415923958118763        3.76144701962644     
   5.70981016794067       0.849143931912940        1.74491014853121     
   5.17905106937029        6.70188072097387        4.07921341575638     
   3.61935265610812        1.37545954610696        3.64380925104279     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.639236253490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.199321712277997       8.554480099507250E-002  0.177421526624060     
  0.320338232664862       0.453873504988880      -0.541565349009789     
 -0.524541716201910      -0.945646710144964       0.701997568869988     
 -0.546526895110510      -0.750533755994207      -0.269723310396810     
 -0.242309289365948       -1.16381673371379      -0.606478214069143     
  0.157236861669944      -0.313320923772440       0.400714270179178     
  0.371345006617194       0.844366550852774      -0.405726276928508     
  0.413623041502123       0.172953991242331       9.514297240571822E-002
 -0.436040568857415        1.37819301876487      -0.933697779462196     
  0.285811645939142       -1.87423473652517      -0.866886715689567     
   1.45291876541273      -0.226619088429603       0.254081287522214     
   1.63756876413059      -6.163141292161917E-002   1.52230731341754     
   1.76409648042263      -0.375156408925524        1.18465932320235     
  -1.38091661025006       -1.29413847916163        1.76443491830958     
 -0.797508716688602      -0.176467034993387      -1.750548124944155E-002
  5.177400200529249E-002  -1.42329021535007      -0.230274912056111     
 -0.372213463677257       0.888773821877322       8.174091431422720E-002
 -0.580444114760393       5.411055604533232E-002  0.975448545891924     
 -0.743363068839565      -0.466832586541243       1.838043687982381E-002
  0.413198420639961        1.05523310956763       0.409486017908928     
 -9.767678489199777E-002 -0.247642566200864       0.222675962501197     
 -0.505489494692777       0.702271372969673       0.116594463136630     
 -0.200787874066096      -0.694188727286858      -0.676498037899180     
   1.06672517314433       8.336609366318429E-002   1.12011930320076     
  -1.45754866264143       0.556297850890495      -0.392111203522171     
 -0.772052772277290       0.403991093755333      -0.122316954371612     
 -0.347809514218690      -7.572492923359771E-002  -1.15668352872384     
  0.605662197153106      -0.627411728861019      -0.367976041674701     
  0.211809228069823       0.598192012521669      -0.858017640482381     
  1.602617008954253E-002  0.422794955201778       4.950213606087145E-002
  0.618453722909621      -8.736865876578924E-003  0.255960040327289     
 -0.181841674079920      -0.321749617758069      -0.461243672842052     
  0.798214866359860      -0.256661591852308      -0.851844550911254     
 -0.684874679533109       0.685871407124845      -0.739589191302500     
  0.193989631374795       0.464465615137712       0.501351239239081     
 -0.217243471347593      -0.667903611047976       0.898220194725285     
  0.490773419710242        1.64770792635154      -0.747859559612780     
 -1.429765489824557E-002  0.498944803705409      -0.235445549142651     
 -0.247345993450490        1.05989734200358      -0.190505082228320     
 -0.319715972442504      -7.530376866192416E-002 -8.726537995009918E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.8118893798576       -14.1563887065338       -39.2391475768705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.56909786694224       -19.2274463167921        20.5466911754765     
**************************************************
     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
--------------------------------------------------
  4.218618157173606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96479274131620       1.314046066041656E-002 -9.209493051031545E-002
  4.719856494512354E-002   7.67903152559925       0.239910277813646     
 -4.113973060007253E-002 -4.480825228263544E-002   7.91855488992417     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47304463036401        2.99090657350880        5.71085140217871     
   3.43001834294604        3.00066483489775        5.61232329727681     
   7.65743852048210        6.82072393119831        5.94964429601894     
   7.52522122450353        2.96176397214996        1.69549308912991     
   3.83737328443143        6.88800850205184        6.02823511317398     
   3.39583011545543        2.94368173596175        1.61504755229530     
   7.66139824366959        6.82312079170891        1.98322453593964     
   3.73059542421665        6.74731217804604        2.02045010422383     
   1.64743257492741        4.76981658505218        7.82143883857673     
   5.55530862368977        4.84039806710526        7.86662360989839     
   1.50454256130202       0.995066589906156        7.72356291687219     
   5.51874955658585        1.11398050390050        7.71635092960921     
   1.62247071878173        4.83589352423546        3.88934327185631     
   5.54193586799150        4.76091680716079        3.90505867462929     
   1.64316699107941       0.989155761208600        3.65772834229216     
   5.70180929569702        1.02738001500022        3.67173825462997     
   1.89205405207456        5.07202454810113        5.86570997066250     
   1.99442684892794        2.88213677985270        7.62642670383825     
   7.44668044389506        4.57635510476243        7.53193606427835     
   5.46676801604581        4.52000455473771        5.75681693122534     
   5.29224400706525        3.01886908240108       0.116014109658000     
   3.61002386131622        5.14598707172601       0.289866889464193     
   1.79452383821358       0.675853691765555        5.74047272707603     
   1.38418447471130        6.71193938298163        8.05614952090579     
   7.42348757214916        1.36288851147237        7.37784089986278     
   5.40990059709766        1.05993769981152        5.67110617374842     
   5.76294838552261        6.76532829575683        7.66931040265120     
   3.63967055038970       0.723887805271761       3.163213753973802E-002
   1.37285686844671        4.56213632504618        1.78752715291962     
   1.19285122721021        2.82534142260649        4.07522853348619     
   7.70532892121302        5.22778195712063        4.01945892485450     
   5.70957991149413        5.01836456197371        1.97331387506623     
   6.25349838075475        2.91740724974467        3.54471448634902     
   3.47488952898845        4.46540399789618        3.61279329857394     
   1.32799303464111        1.36397377166199        1.72867191305834     
   1.71371818028849        6.77617053231140        3.49086782156873     
   7.51265619524626       0.618667823859191        3.72156515892041     
   5.81352222803321       0.874136047995083        1.71784759922395     
   5.14771882587728        6.75473106674477        4.10478158857580     
   3.58990046242089        1.31315500016383        3.63847357321316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.124964134287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.766766464115531E-002  4.933861846652952E-002 -0.590066626069792     
  0.283650129580392      -0.772592619739854      -0.499819975403029     
  0.229144765327528      -0.325734996234071      -0.258687280073775     
 -0.127429714089355       0.473263686971101      -0.455775627478445     
 -0.929920060856517      -0.116140862701338       0.443382452014326     
  0.756503393383754       3.823206702534306E-002   1.36736209237543     
  1.932626061151274E-002 -0.691173509059124       0.152447397404539     
  3.930664469273222E-003  7.036516350510660E-002  0.197071112161232     
 -0.805701304975994        1.39440156204993       5.268992815707758E-003
 -0.272049443115207      -5.191735619666212E-002  5.096474778165670E-002
  0.863041067479797      -0.866185591370745      -0.757201764542398     
 -0.285190407946785       -1.08418684802526      -0.445361582102071     
 -0.784017051328369      -0.143576855866279      -0.414004124224030     
  0.879302044513020       0.886661198631516       -1.66874792623709     
  -1.19405088744728      -3.130516527613786E-002  0.980616907502872     
  -1.63973762915323       1.973233426620656E-002  4.640468700799969E-002
  0.237353834030841      -0.315173474423657       0.143829394774068     
 -0.796573276105820      -3.965729530356351E-003  -1.12159733503654     
   1.09066610461987       3.803727656089997E-002  2.101433767256997E-002
 -0.859250306889832      -2.101975023329111E-002  0.683871448339446     
 -9.896879091826421E-003 -0.394492108743285      -0.510572379040531     
  0.215362816833630      -0.178022562611849      -0.534010219713028     
 -0.297972893980449       0.317555395396010      -0.317700495215126     
  -1.05644556016179       0.556524818792947       0.420113200481102     
   1.44407954876961      -0.533160017001079       0.408431157094743     
  0.114571655219531       0.920319137228278       0.131548518723330     
  0.520091305105462      -0.181241812313660      -9.790403553588874E-002
 -0.702334612547767       0.591438472973240      -2.241722860290602E-002
  3.779134996434685E-002  2.452286816055167E-002  0.749512975143419     
  0.831322309812897        1.08051989358049       0.160739742103286     
  -1.17895493171481      -0.132550369776424       0.276737011645463     
  0.477842662357869       0.743501623181387      -0.325947885225695     
  -1.81148930213594       0.105239517403162        1.48383104995026     
   1.03163296339412      -2.297771691105389E-002  0.203771651384599     
  0.548748331348322      -0.564900509567087       0.330238358800705     
   1.31472660904236      -8.892614594591924E-002 -0.159084298321673     
   1.07951069596563      -0.410930409692306       0.518138308877673     
 -1.050241005973712E-002 -0.250179925952244       3.069493861746515E-002
  0.452917738845581      -0.662220434398952      -0.345579626412327     
  0.221493924354238       0.510514668018731      -0.279366935768041     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.5677447605171       -12.8076066324279       -39.6952557310929     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9648144508946       -18.0326776468914        16.2307316860661     
**************************************************
     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
--------------------------------------------------
  4.230504210970332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91011416091170      -2.325034642960787E-002  0.365242709783469     
  4.980580472497956E-002   7.79142314531890      -0.128004250222037     
 -4.081201427198030E-002 -4.445131275746931E-002   7.85547621403759     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28416431227300        3.03796640575504        5.75873504831899     
   3.29680169347320        2.99659452501929        5.80099364000043     
   7.55775312558741        6.84986664596117        6.09793618547624     
   7.35700145155713        3.04818614837434        1.73030505463504     
   3.49066264276121        6.83426841173732        5.96221737350684     
   3.46364708912502        3.02110169681278        1.80196549902754     
   7.62356792707126        6.73913961732255        2.31107765236696     
   3.74473892288532        7.00604671705239        1.95616669502828     
   1.37428134414238        5.01286007816442        7.76982055046114     
   5.47180672940067        4.86440015655554        7.82471799900136     
   1.52279992096766        1.13431115518391        7.69304053308062     
   5.48339087192772        1.00843731372664        7.84257419776571     
   1.46666535069843        4.84135311964824        3.78511470347803     
   5.34809037447804        4.87858005927964        3.95423636203582     
   1.42913356250814        1.09631102185358        3.86006768335977     
   5.47125586077233       0.967548105688605        4.01677423617179     
   1.64197912498310        5.31695491843410        5.76717470179828     
   1.84214830324101        3.01342236246094        7.46317922248144     
   7.43336112616399        4.56234990050891        7.69121524519646     
   5.32282731147827        4.61173155854672        5.99349330655218     
   5.20771881413774        2.93462655296291       0.243020822381442     
   3.40583057285419        5.28913003509442       0.163964153753410     
   1.78945690049097       0.722843892546010        5.77970117767706     
  0.971112960389637        7.00119048600756      -5.189757361146673E-002
   7.40795422907077        1.38398066942744        7.58311582854246     
   5.25165501173687        1.36203407920263        5.99495985916595     
   5.69781694155928        6.81079157699003        7.58654337227414     
   3.55859598283233       0.678426438987064       0.228683342862807     
   1.25855903432911        4.42344282977913        1.92219139351803     
   1.38883981278611        2.98518080442998        4.32453375227150     
   7.41430935471791        5.16947155247385        4.08968261231370     
   5.59254612964405        5.19341351600093        1.92072557990129     
   5.85795103380614        3.00128971898146        3.69822674332503     
   3.39433153857536        4.73285056765480        3.82731052818918     
   1.26905993042917        1.58327371863503        1.71607131741781     
   1.73557287760320        7.01779975562268        3.45693188728018     
   7.37356371992561       0.896386019376757        4.33374408291542     
   5.81077587205584       0.730452598261712        1.86721646293770     
   5.09204309447221        6.88935176984828        4.05140952144035     
   3.64906387712482        1.41177187116757        3.61618744764930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.882688212856     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.936374206251660      -0.800229882839123       0.866991454922523     
   1.50652789567148      -0.165605074034620      -0.863283422801564     
  0.202491485140748       0.534663235968225       0.178274204284037     
 -0.683738312153544       -1.37194341777722       0.305229832087793     
  0.444691480936203      -3.391568077446826E-002  0.185739679384352     
 -0.742388711016749       0.137562660158594       0.354815254063387     
 -0.859122346243742        1.44454208061073      -0.392302310854635     
  0.210657729192918      -0.180446583777312      -0.129950010050260     
   1.08708026548133      -0.885101048216488      -0.846021329174579     
 -0.851472543277778       0.750615693211428       0.780909697655953     
  -1.16239267486017      -0.969779215348821       0.445613378170449     
 -0.120109146385061      -0.549567006118504       0.481642653489191     
  0.520419770507526        1.28683032214908       0.195021979244096     
  0.868352164275699       0.318937382346603      -0.332853869970767     
  0.877277832314926       0.150163309095906      -0.911416438997012     
 -1.764881679711765E-002   1.56203970285324      -0.161128104241272     
 -0.342557995431062      -2.811415061639375E-002 -2.764596283976685E-002
 -0.338046548465418       0.357531566307953       0.697681649775872     
  0.359540868548168       0.462850572526645       0.477375649259935     
 -0.525274589891073       9.093973483524587E-002  -1.72186118998490     
 -0.167195298715736        1.28378992735420       0.342200171765957     
 -0.365348307052365       1.859456755968137E-002 -0.151810266154140     
 -0.174784929051764       0.194064404407100       0.255311292340246     
  0.790904594222763      -0.377236313699662       0.475084055555806     
  0.754566391353076       0.188294324916661      -7.877236185684229E-002
 -0.448080089485511      -0.541474062993865       -1.32487844608047     
  0.191857089439430      -0.487186746616341      -0.772844863354298     
 -0.969883410886934       0.531722596206137      -0.195606571173299     
  0.800093850903582        1.25486094834346      -0.701206949084470     
  9.469383938122598E-002 -0.423751536065179      -0.529392590997186     
 -4.915169344371084E-002  6.636501746437766E-002   1.00129663740318     
  3.131258533642869E-002 -0.221399999059175       0.598499625339390     
 -0.629913189959668       9.820709228986407E-002  0.208322770007714     
  0.396947342931300      -0.222135155968985      -0.573259214462376     
  0.420541228636213      -0.973454145899951       0.906652785487347     
 -0.158643605535554      -0.783792150885918      -0.848227218438197     
  0.930143718039442      -0.911994449346694       8.011515425129102E-002
 -4.590217179572421E-002 -1.443605099786149E-002   1.49630039653832     
  0.321190718650558      -0.647046001071306       0.471463988606690     
  -1.22562375072152      -0.147523201699605      -0.244539380118610     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.1380577383712       -13.2688500824133       -19.4053316839347     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.65942998645968        9.61165784442723       -27.4375084630491     
**************************************************
     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
--------------------------------------------------
  4.230504210970332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83979216799443      -1.947656713051843E-002  0.131724512104295     
  4.810612330594212E-002   7.79678039878106       0.207961876308163     
 -4.033725218363490E-002 -4.393421507302286E-002   7.76409424333383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03004677919264        2.93907729567511        5.89166478733670     
   3.29501452970056        2.97151247039550        5.47848890093430     
   7.47942867040240        6.91628690438939        6.04005347649330     
   7.28990025983990        2.88720677087714        1.99867575285684     
   3.53866508378832        6.97577199832476        6.29199194051621     
   3.16933122258075        3.06290348187355        1.86030667287689     
   7.42116198461176        6.97613898653214        2.07499449630187     
   3.49258545633521        6.87715262901671        2.32645053561199     
   1.45192036071641        4.82352793279385        7.72974078874787     
   5.42183624310502        4.80973532247087        7.93143347539318     
   1.42223129616516        1.07186830311117        7.60369117193551     
   5.31227935511268        1.00206812525338        7.83838414389809     
   1.45456041005493        4.84816177938305        3.97933825385705     
   5.38954363358392        4.93092844329496        3.99389658338371     
   1.33439958128894        1.04042199107909        3.83030701424064     
   5.32468005218969        1.06501705596017        3.90247771244519     
   2.04244169432797        4.94265324315681        5.90448628843339     
   1.71416141284374        2.94732172760885        7.66069483177759     
   7.27510328808521        4.62922414995356        7.54423622287118     
   5.18690536952283        4.60187157021672        5.95587299379903     
   5.38903270348636        2.87580666117634       0.418789684022895     
   3.42744005400846        5.24901690766232       0.478667394937840     
   1.82498792312929       0.913981625928192        5.67308623706319     
   1.04610089972236        6.79970916284220        7.84645164372678     
   7.43229501544041        1.32906183450854        7.57337307086403     
   5.07367224878017        1.24185729290362        5.76992261298360     
   5.59821165573285        6.82452943891327        7.62470847458431     
   3.45847938952323       0.803473465947115       0.396314199393933     
  0.997990120116039        4.76847889315392        1.84045705107838     
   1.33493664779963        3.07014048970445        4.10530952570817     
   7.27794414527504        5.13974023717453        4.15990615117270     
   5.64072066774015        5.12071506629255        2.02464450184398     
   5.64758088857769        2.96265318401690        3.84604974275772     
   3.44235128054532        4.58477005993529        3.67183194966062     
   1.15211057317584        1.12519216946721        1.87779371662209     
   1.72413684751638        6.93751491587283        3.91270273872762     
   7.26046569986962       0.704807327711694        4.11469607581347     
   5.64825613416796       0.767329941524175        2.05581784706281     
   5.05654117572153        6.82249952821142        4.33969905671149     
   3.30477120552697        1.25974053435082        3.59938938865129     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.929106719799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.534806430550130       0.567746010782521      -0.270696416764988     
  0.722349563676256      -0.389826297624144        1.11204887687990     
 -0.588939364681776       -1.20425489699685      -0.477770449929206     
 -0.484985675694170        1.09207563780549      -0.328313170118744     
  9.462625891515838E-002  -1.04877841961328      -0.703458095330270     
  0.797578737994240      -0.401252542768388      -0.194351056441762     
  0.163160672906972       -1.36147211609803       0.735691294695774     
  8.438891335555677E-002  0.170907630947423       0.171141492804007     
 -0.178940553536043       0.672514638006288       0.373713104752850     
 -0.992146309532154       0.878060872613158      -0.713795301233162     
   1.28903163973010      -0.756717276043382        1.14783426078331     
  0.286220575956953      -0.423957148842757       0.257067929548090     
 -0.284924038915387        3.15654558564354      -0.739100508688150     
 -0.213152118916047      -0.308551916042248       5.230484312591747E-002
   1.69253791923861      -4.684150572285969E-002 -0.239159023254304     
 -0.418112667713836       -1.32988710102851      -3.108049175350020E-003
  -1.28685277795162       0.912243348142619      -0.358711394190256     
  0.321170153825199      -0.372217700378997      -0.381167672303714     
   1.08479839303804      -0.190220508606189      -0.203040670954202     
 -0.435800450603905      -0.258776335440269       3.082088978295342E-002
 -0.765417866759308       0.607279918469137      -7.513468197114212E-002
  3.025179812584938E-002 -0.118119844415599       9.542470669550177E-003
  -1.01745022614198      -0.176942250782981        1.36054141459717     
  0.953120824373176       0.796612081907992      -0.193385670286781     
  -1.69579549995476      -0.759433520631232      -0.288817005600833     
  4.865845781797361E-002  1.384340563726122E-003   1.44612584392204     
  0.321283673281848       0.656576683498400       0.448716982343251     
 -0.457110055992982       0.103554164183189      -0.758565275227458     
  0.813699887678226      -0.157453850726248        1.22246552995379     
  -1.50407117306118       -2.18673873845931      -0.515259095050960     
   1.32865603136963       0.164696298689685        1.04011776356823     
 -2.509212146284473E-002  0.331415607535274       0.639610448038817     
  0.205621288649329       0.164044729381637      -0.607447928415435     
 -0.316045285078317       0.436505471201148      -0.553828824761601     
 -0.148562691047934       0.457633973230068      -0.176117928524278     
 -0.564562622667285       -1.48173490282440      -0.253521936709087     
  0.368013688855114       0.669600061647651       0.101665288350823     
 -0.162255594642383      -7.011028470989054E-002  -1.09706092418187     
 -0.244937169535978       0.554396767307178      -0.327370055031953     
  0.646356181907904       0.645227864058431      -0.686271557811721     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.3584356182750        12.1637953592982        7.86327343061240     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6553863051457       -17.8742290135936        9.14297448450199     
**************************************************
     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
--------------------------------------------------
  4.230504210970332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74534748357169      -0.176383999540813       1.777594761300123E-002
  5.005836724369556E-002   7.83138211103333      -0.128104353733186     
 -4.122471128496510E-002 -4.490081088491679E-002   7.93491192987596     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92523038293422        2.88507343971574        5.87840930662306     
   3.13963804020696        2.92395176136188        6.09813941742549     
   6.95514522283771        6.70908641989729        6.05296709988433     
   7.03831556751737        2.79939968774174        1.87058110930962     
   3.09000987888712        6.93608425278489        5.82685197560375     
   3.18673112554960        2.89022895193687        2.09516394874738     
   7.20395065094915        6.70785944858176        2.06238535395817     
   3.25063491363447        6.88286378405744        1.92916706586433     
   1.21891439662772        5.12014726694014       7.231836096885817E-002
   5.10861006800999        4.90548002743297       6.597253284657627E-002
   1.26102152313829        1.04363542895272       0.108827451206120     
   5.15351925702688       0.959327320990798       0.192931187153453     
   1.19980395859991        4.80040371866803        4.03271498804719     
   5.16038634111037        4.83888097409883        3.94098314862833     
   1.24597559042769        1.06918123271921        4.04309180983046     
   5.15964763298098       0.946435082123248        4.11133738460650     
   1.03925776836863        5.16507128951973        6.09782879204638     
   1.68528309146100        2.98936659714371        7.87322918189550     
   7.08008144866449        4.51611244350555       0.211143086186336     
   5.20225049057811        4.43347954938452        5.92612066840430     
   4.89428123978345        2.94851981009228       0.413312783458428     
   3.16351514452275        5.42749885315695        7.74958705918396     
   1.46404536808360       0.700446785199231        6.04695826516430     
  0.736629724122850        6.99536066135455       0.107248106532785     
   7.03044285484543        1.36163162522633       2.955964205170477E-002
   4.96213196583296        1.22991074658074        6.07260993288929     
   5.39260367433704        6.81290250030531        7.69068663514134     
   3.17575821711077       0.732083256010161       0.369629013079059     
   1.27832119342554        4.61777328161541        2.25316953049251     
   1.10611608632426        2.90307256427087        4.35338796505436     
   7.14860931425422        5.01119835861826        4.01567033207146     
   4.93498674484047        5.14554774318450        2.10807763993351     
   5.47259757640235        2.85837196665716        3.70066065218270     
   3.20756859057171        4.64340138300526        4.30082588404518     
   1.04911243681714        1.28070027305744        2.10898807867986     
   1.50099644001969        6.79497705513907        3.72587012678140     
   7.06675084129347       0.592592435569069        4.28855098048572     
   5.57818815680538       0.632707988236438        2.00065548175319     
   4.86791808843116        6.80626095221215        4.11966749211401     
   3.28311538650168        1.07881751655156        3.87234463815770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.929627803940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.460967325865058      -0.570902094599297       0.586629251318967     
  0.180637441052583       0.280745366712268      -0.648303792537839     
  0.798779761897857       9.138214391069817E-002  -1.33838416388269     
  0.313019326223355       6.191650622262376E-002  0.631947191756191     
  0.776769258735991       -1.16849256613717      -0.149510590410740     
 -0.446082943942395       0.410136894681756       0.495639679425595     
 -0.834774735437239       0.439133461589554        1.32683432516246     
  0.415319942416027      -7.067049421734230E-002   1.01649773552136     
  0.761755760933185       -2.05778799757365      -0.704478506232345     
  0.117738955518718       8.851077014665137E-002 -0.357348390168881     
 -0.513505750307577       0.543066276344306       3.169815245942645E-002
 -0.292675111795197       0.442247968817925       -1.25284959949229     
   1.64094182272863        1.28218642983639        1.39696350689635     
 -0.517506996238476       0.101587275284092        1.34421293619110     
 -9.299960197073519E-002  -1.38842743186028       0.509203369837407     
  0.380778560408864      -0.766981562846477      -0.709395822677891     
  0.104782462365323      -5.813977899847764E-003 -0.319904027497850     
 -0.513162546602206       4.438548180010150E-002  0.476177027308823     
 -0.318754371469812       0.521344067170224       0.142005431088105     
  0.246689905413565       0.736416927473550        1.03980615630908     
 -0.672785831397973       0.340071270173289      -9.431516699098799E-002
 -0.467014501849753      -0.731436861106598       0.778765406022437     
 -0.652711482406069       0.887687195328564       0.422570222424952     
  0.842851701624073       0.223167669063928       0.360982814832919     
   1.01090111510008      -0.225399875863778       -1.58168361770897     
 -0.208780538295741      -0.144722041323584       0.166402165945867     
 -3.953461372178533E-002 -0.671215307496663       0.313280716104833     
  0.361705293491585      -5.814096152122002E-002  0.200652684749880     
  0.737658941081944      -6.466526247756825E-002  -3.07857919142141     
 -0.239520621323223       2.614584367781803E-002  0.437405923412409     
  -1.81455573531175       7.656847185626188E-003 -0.155567852449627     
  0.198666168009544       0.156023780082693       -1.58713005758767     
 -0.410764192820294       1.238095811117772E-002  0.249651954005215     
 -0.389873509006379      -0.487981464364923      -0.506149510850017     
  0.420396352045176      -0.132930165160884      -0.582499166365744     
  0.298231338861481        1.04714262141447      -0.417171077135866     
  0.214477587762882      -1.868569093284934E-002  0.341861874679998     
  -1.17053198526340       4.647512169947832E-002   1.22379907462321     
  0.277419038373567       0.155082444972221       0.526477166357289     
 -0.967919746842215       0.614783667127357      -0.539116278465576     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.16548448962036       -23.4987782230565       -25.5742459179667     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.70863777059245        11.8047269827970       -6.16625033591240     
**************************************************
     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
--------------------------------------------------
  4.230504210970332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75881903615811      -0.205923872921221       9.711271269188294E-003
  4.987387841164833E-002   7.83648582670967      -8.610916565883683E-002
 -4.146601646090434E-002 -4.516363378246156E-002   7.98135823015649     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87970413054509        2.81494609381608        5.93078542402798     
   3.17877168447991        2.93424330326292        6.15063181965664     
   6.94705467891612        6.71023726752038        6.12428432165040     
   6.99936510132675        2.76832549355406        1.90703270615593     
   3.08508966431175        6.89221458530520        5.92770878748693     
   3.22066352289767        2.90212142021741        2.19119850288194     
   7.16589810132315        6.68442908639960        2.11467744559938     
   3.19968696845963        6.83745508952099        2.03318518111981     
   1.21840615805280        5.00178619934860      -2.714486621408124E-002
   5.18082722951261        4.89476313686294       0.195219556768508     
   1.24775888953023        1.04149668631257       8.008982878409913E-002
   5.09574307183987       0.906135620542837       0.219817290424780     
   1.20011819570266        4.93121563813594        4.04391268242262     
   5.08864653512515        4.86642188198414        4.10104909385813     
   1.18804768559866       0.986619799661621        4.11186553267479     
   5.17307031433502       0.912783823524520        4.11782853234395     
  0.951404066504990        5.08051218562156        6.08769328425156     
   1.73797153964756        2.98747966821989       6.037401129559791E-002
   7.00217056620041        4.77837845856696       0.378443327659710     
   5.27728486892425        4.63882909786979        6.16854225668473     
   4.74780212908350        2.95292720902687       0.494475606206458     
   3.18384601858434        5.33331939474992      -5.419736125008855E-002
   1.34776936086188       0.913286700805376        6.06816759245566     
  0.982773902523383        7.02686847044139       0.248895883903857     
   7.07576160831741        1.23833610128827        7.85982717175359     
   5.01677252366077        1.23031812876232        6.21613946374516     
   5.46914857545459        6.83670591158065      -4.307929350253647E-002
   3.19434580205082       0.694070421406111       0.332463641384705     
   1.44657369931635        4.84625054225778        1.83292882611571     
  0.953592983552486        3.01154357130175        4.37906680277247     
   6.90886974473065        4.98244899014230        4.09845972964962     
   4.96105576453424        5.19387806235213        2.05240340388870     
   5.22792867495215        2.90162013514748        3.86396429443171     
   3.09793117330019        4.75294269804764        4.22690673505953     
  0.864064518792569        1.26150299757445        2.13629774581826     
   1.44051900120002        6.89386727719523        3.78797857533935     
   7.03783447310481       0.544046023512677        4.33988902893078     
   5.37059790083471       0.726390971965716        2.27442625466840     
   4.82727430414611        6.87584910718660        4.38626767423300     
   3.10091447760469        1.24604509538347        3.93006456853290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.963372349557     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.841883043165312      -1.701947532916249E-002  0.127031910482554     
 -0.401259473328664      -0.116984250167428       0.135748996195747     
  0.153324968406595       0.183740562072194      -0.215845562150743     
  0.412768055586937       0.189950663655747       0.332674446108576     
 -0.119076323675100      -0.253207316263786        1.14035140912996     
  -1.20479406201684       0.593381880395179      -3.223025073776205E-002
 -0.204736491832085       0.431591698460805      -5.185868436487484E-002
 -8.145291085021363E-002 -0.170625742197766      -0.512667875859087     
   1.06602934943475       0.113860283605164        1.33156003315751     
  -2.08376028551471       0.660581502567693       -1.06258945544244     
 -0.179733232936884       0.962261465859799       0.342947789363897     
  0.603051932329742       0.823950146732233      -0.496812794706358     
 -0.612299026097349      -0.204219442076805       0.287918665512469     
  -1.02461971114500       0.219640474939329       0.129781935648144     
 -0.219613584174590        1.26924778036503      -0.121785846155400     
  -1.24869853504343       0.415867243627383       0.593194478531623     
  0.371947954365031       0.404224817677584      -0.676780054753103     
 -0.578255997244573      -0.246060987801880      -0.794207033484604     
   1.25960356281243       -1.43666812598355      -4.802114879435133E-002
 -0.370005596870978      -0.413325636501019      -0.487443446148978     
   1.10016271155665      -0.491370833012757      -0.634504823520150     
  0.180113926275173       2.114334658255019E-002  -1.03720424938838     
  0.645839979661323      -0.769767356416689       0.231578670084307     
 -0.360214633631846      -0.444440437868735      -0.375746376384467     
 -0.759308086833953       5.717728680638887E-002  0.330426657611729     
 -0.922645948710664      -0.259180893338237      -0.537610337654430     
  0.101659342428178       0.476813120800667      -0.198139769008979     
  8.187899568057076E-002 -0.243203662789702       0.325849806851243     
 -0.252322338820711       1.405925538290883E-002   2.57144251085613     
 -3.385278712218971E-002  3.238252000815843E-002 -0.623288654023149     
   1.63894519969850       0.379836467875204      -0.772517925647774     
  2.567164725083902E-002  7.064096119578644E-002   1.67641576683605     
  0.509953873273338      -0.210417581915170      -3.461402010393569E-002
  0.494207723437701      -0.133503630208369       0.234793646497940     
  0.510886642020346      -0.195540738171186      -1.500617387472915E-002
  0.212152127452376      -0.547812353617767       5.575526441620037E-002
 -0.181967629412502      -0.121346482672759       0.358452862277326     
 -1.996304995700676E-002 -0.278625635211489       -1.52322251257514     
  0.189842019228737      -0.395831520844338      -0.123397718935264     
  0.445337423819243      -0.372241128482757       0.171402184816037     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3445798099109       -48.3096979825648       -57.6306670233467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.87630183138204        9.63914742611017       -5.40593963151252     
**************************************************
     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
--------------------------------------------------
  4.230504210970332E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.63695483457486      -9.832484814894606E-003  0.179822615146966     
  4.939408473464802E-002   7.93113204686099       0.122583841502117     
 -4.126291199956265E-002 -4.494241804271860E-002   7.94226478444926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41066097287599        3.40457853318212        6.46979377179786     
   2.41869833217535        3.15113578389905        6.25093394973509     
   6.41571408986842        7.23070592633030        6.67330398194713     
   6.45929199273573        3.35490970171086        2.77762834032252     
   2.44091375062472        7.09698401996937        6.38875708010845     
   2.66068308623712        3.14653473640330        2.16589060199975     
   6.49675234924954        7.51086112869406        2.61038272024471     
   2.78927210463774        7.10856610850713        2.36654846640584     
  0.677446789608415        5.14923187854310       0.406555176414420     
   4.67643004827364        5.34005465795043       0.447814831656518     
  0.707541740760363        1.32081601306937       0.351401785601014     
   4.57572381816278        1.44527832212031       0.358255232164414     
  0.754575477608779        5.43820364277303        4.27618821641730     
   4.50657721436240        5.26912429549622        4.43119503144798     
  0.740102116311396        1.26976961579948        4.29650853611302     
   4.40039405219770        1.34335544271009        4.37492215543928     
  0.420807396603270        5.36519349061744        6.34236689529619     
  0.904191728978112        3.18850166627907        7.96678604402630     
   6.46120952742874        5.06667255609896       0.792595784053382     
   4.73677783418942        5.45936129273251        6.54453662879857     
   4.26322166009501        3.41900236191922       0.287094600368512     
   2.62613150914073        5.51104885361039       0.166636838756065     
  0.969361572881462        1.16881531247425        6.36293667754782     
  0.459378505927203        7.11273067915751       0.514469589077549     
   6.45914915280712        1.57667178523997        8.03163178074402     
   4.25995125962530        1.03357389389845        6.44973953086982     
   4.90098789059788        7.36020602368627       0.902700198048431     
   2.59764044678647        1.08635276174247       0.798529750435986     
   1.16541089343785        5.04951798713609        2.41887486944386     
  0.536526048720241        3.17995243541792        4.51866025683373     
   6.52569196796193        5.41260524529801        4.12748370555208     
   4.15917882818342        5.10388198981976        2.56506938403943     
   5.06038729059526        3.24951749546203        4.63988839673468     
   2.67991622103319        5.20626911849256        4.77750059442170     
  0.518028201338644        1.50169344769815        2.32342640022758     
   1.02234833573539        7.42077550688820        4.26783882880218     
   6.33415325805470        1.11863114047944        4.56841456384138     
   4.81656908361235        1.59052910368750        2.29728576341772     
   4.36516695536473        7.36942656612317        4.27458636271475     
   2.62754618949895        1.64010167325711        4.04699846241116     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.180950365779     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.360399782602073      -0.392501361706925       0.674566524836015     
   1.00190183662472       0.281530080161926      -0.321086170195166     
 -0.270149458179067       0.795204736395275      -0.168365264996338     
  0.543865499142934      -8.943376014146856E-002 -0.989691311817039     
   1.18383936810987       0.283180444174173       0.589948050606442     
 -0.343814683118579       0.611809590575994       0.193046941370594     
  3.393421372448065E-002 -7.881230071529818E-002  0.422470126727205     
 -0.415533691993757       6.708022499941643E-002 -0.115002287746315     
   1.06829286228877        1.63981414633857      -9.039004295027438E-003
  -2.85675881806564      -0.402065861143897        1.58679982809068     
  0.271328986892405      -0.726335561649328      -3.585106753288445E-002
 -8.904338497715114E-002 -0.850819237838981       0.554151080604532     
  0.667016452339864       -1.91719311658929       0.758143699162596     
   1.34119494564974       0.894006604728055       0.621771905322885     
  -1.14535960951471        1.88951769860027       0.340096680180697     
   2.40238775894670      -0.509465141031702        1.07841118585765     
 -0.167813845484336       0.355224252706209      -0.754311851210701     
 -3.652202376813589E-003  0.642175110619157        1.06227181062857     
  0.637170327674322       -1.06426471207527       0.732155261771388     
  0.951377546195766       0.571328464878951       -1.84466107982879     
  0.138176007315081      -0.509691862918476      -0.474810751357256     
  0.258192639372724       0.272673789912590       0.220141399185872     
  0.203405672060906      -0.863318783764194      -0.838150949064777     
 -5.198641488414778E-002   1.30897881353751       0.112658505789805     
 -0.445555484603536      -0.302854861393196       3.611087127898950E-002
 -0.559035805444561       6.308813755865827E-002 -0.757713371338866     
 -0.222803805551002      -0.782955878650199       -1.05240770360858     
  0.340305947278530       0.107603051834425      -0.777489782424073     
 -0.735215004257557       9.621897321564025E-002 -0.199924801533179     
 -0.240795571032923        1.26640220654765       0.167238057683961     
 -0.934566668330897       0.733194917256783       7.748190911289883E-002
  0.695964433281031      -0.277996434645168      -0.617594934627365     
  -2.37740612190066       0.753951863652409      -0.252464296748999     
 -0.999623499346453      -0.286520906951856      -1.315494063690707E-002
 -0.687715238055275       0.247063034017126      -0.361217136890831     
  0.128963499951211       -2.46933726721411      -0.374141475513940     
   1.27591104582120      -0.836327433763415       0.284007126219500     
 -4.675780406063884E-002  0.395774023562580       0.615165185236842     
 -0.427273349649730       -1.17700589674537      -0.410510980811360     
 -0.475364159438912       0.262322873575247       0.233485859158000     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.8895706645875       -28.8119801925234       -21.7920131366704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.60275745207787      -0.235665931756227       -9.26029434573278     
**************************************************
     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
--------------------------------------------------
  4.256797987929567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71879701319739      -0.196144526022809       5.432876736491392E-002
  4.889051330331285E-002   7.77655290958892       3.121063580159225E-002
 -4.046877571503592E-002 -4.407746685155855E-002   7.78940982725550     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40332516893616        3.15166607612643        6.39275364539370     
   2.70678625361549        3.16221032163887        5.85669486709016     
   6.26362211116012        7.10398890631809        6.27486386535210     
   6.42068261265349        3.27758963756645        2.52314459171143     
   2.42998801588866        7.10371923218295        6.06913059041395     
   2.52728086122533        3.15680271702117        1.95981871191828     
   6.50788912102617        7.16087550067274        2.36775645532434     
   2.63275921296548        6.96767008496013        2.30680133263174     
  0.801200377173982        5.24315677042109       0.269427523687560     
   4.58626577405722        5.00556096394814       0.404686987874350     
  0.636079988801399        1.34448521458678       0.284282174348263     
   4.53804357289041        1.27794050892047       0.284522320317464     
  0.573933162461717        5.32381777179509        4.24975368688672     
   4.54225438932668        5.16687875107720        4.27618975031318     
  0.577309701971957        1.49380276407782        4.10491825284003     
   4.42964613190887        1.15968589950910        4.09680981097440     
  0.517573969367462        5.53294448406715        6.14175025776701     
  0.918178334613835        3.19366389472259        7.73040783087731     
   6.43215195186641        4.57030920090603       0.604691809556038     
   4.69114342469101        5.43313587743143        6.35876025724559     
   4.20790047160776        3.14035870201181        7.77972285451716     
   2.63981121817787        5.35765317124465       0.246630650171121     
  0.931132847909606        1.10475855014310        6.23749353952948     
  0.550380223050273        7.14887002081826       0.696828890132218     
   6.37209916500707        1.20957245536259        7.67274099080465     
   4.10737231725902       0.972543580196304        6.11540382214759     
   4.86524162660782        6.84345135884986       0.513589670359345     
   2.65046190406385        1.00487745489764       0.595687506809159     
  0.920580836802260        5.01998774153578        2.26342658994680     
  0.331387812619650        3.36508375415959        4.38982592765738     
   6.41325212814551        5.27159176636024        4.03655193025180     
   4.36899089717485        4.90544522235446        2.35274432042335     
   4.79936375796203        3.16952426513133        4.53732029731201     
   2.53955978719678        5.01481649678495        4.41273147611118     
  0.320743739849264        1.66013801893688        2.25875409396205     
  0.766162356513001        7.16161041147615        3.94349010096811     
   6.32369891487222       0.963075759035722        4.34375633932652     
   4.73465116199868        1.52425462191451        2.24214015153981     
   4.31543000403750        7.01607523524842        4.09954533051710     
   2.49508487359467        1.46698327021504        4.01065534237686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.928422086756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.617856577569673       0.563855051901097      -0.943708256152845     
  -1.01150531524294      -0.359069621868703       0.649850590727475     
  0.682686403833864      -0.575990710653103      -0.787274769408684     
 -0.251731530236919       8.596616119457508E-002  0.279132395496938     
  0.863699937539966      -0.488566642519366       0.672099297564133     
  0.276752636384158       0.433575652010517       0.421644330845150     
 -0.153526852206610      -0.292402091167560       0.140086244453324     
 -0.230686981096103      -0.305500674099678      -0.715028185909835     
  -1.58342677742611      -0.907273861144282       0.678880101074634     
 -0.548960006339274       0.949885699181885       0.344952494122635     
  0.648011024068947      -0.744684534040039       2.026748320652604E-002
  -1.27847142597974       -1.04698660887093       0.325460130001297     
  0.978148426054372       -1.59617190489630      -0.393409508435659     
 -0.672780382662732       -1.09531029522781       0.434802736090808     
 -0.468712092397519       -1.66165081857563        1.47021863016559     
  0.471768358239138       0.922391518226160        1.51854315077324     
 -0.821443607172746       0.167541756637331       0.468634794551436     
  0.136836924659666       0.385152451326136       0.691376999200802     
   1.32213650862194       0.752484805349094      -0.708555438988731     
  5.836190237055411E-002  -1.16331310723605       -2.54225411897390     
 -0.142250679286042      -0.787466662532943       0.459848337953702     
  0.330705974689995       0.472134279149068      -0.376501447533107     
 -0.639223153320595       1.567780857060740E-002  -1.40422424242396     
 -0.384512486435568       0.673928729507112      -0.438469095992333     
  0.142771780775259       0.437039713518048       0.690387505924727     
  0.855967770663816       8.141183963726675E-002 -7.677388916105359E-002
  0.394770516697724        2.38279160083792        1.28653261354881     
 -0.387336949928078       0.247208352963799       0.516933261872972     
 -0.312744130699283      -0.336353884927999      -9.736007003920853E-002
  1.741932698102392E-002 -0.251751031180846       0.455082286825661     
  0.101742953585024       0.424123077452578      -8.840483813390464E-002
 -0.447061350881213      -0.325139898479045       2.582803676618935E-002
 -0.599123612001492      -1.615755969240418E-002 -0.323865815472757     
  0.567218867957729       0.318913834442363       9.104836158869466E-002
  0.221996354366291       0.186435940148940       -1.22190585161910     
  0.648016338608059        1.51513080856924      -0.133607193196202     
  0.969044777476737      -0.149443806360373       0.331148649755482     
 -0.114649632421270      -0.247131582116714      -0.560686947471848     
 -0.405477435759619       0.901483790927019      -0.529505703931130     
  0.149476717250155       0.436384951123524      -0.631155375054806     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   51.8936042423508        30.2634342250194        24.3953930705865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4392754816677        6.38061917694688        3.73221508815878     
**************************************************
     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
--------------------------------------------------
  4.256797987929567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85765831930231      -6.363695869371552E-002 -5.554203120753696E-002
  4.982315856780981E-002   7.92581496413023       3.292455114644188E-002
 -4.074788828664903E-002 -4.438146851470555E-002   7.84313327625587     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74689171898018        3.43084755434859        6.18291502129433     
   2.58588533378483        3.24929238478671        6.01001787615067     
   6.49587395232863        7.43362471682421        6.42953885943476     
   6.45177976749807        3.41287618916220        2.34808730681364     
   2.44072408320732        7.28668193049453        6.11986677646845     
   2.63674868318287        3.22602718970605        2.00407303944481     
   6.43022721903705        7.58119140676228        2.38569881140796     
   2.63274622111403        7.16359476710682        2.07150226549415     
  0.510829996420261        5.33949500595150       0.242388858372550     
   4.42240042308131        5.34224769448054       0.110436485363536     
  0.534602258017463        1.48093715684320       0.356776487397787     
   4.50413776628317        1.47396866365734       0.278236105228909     
  0.708735052869762        5.37268738084890        4.19262367192786     
   4.58207451111236        5.27017118149806        4.17882823162303     
  0.607481024380023        1.37683952489200        4.25975127016980     
   4.57285605271051        1.33725254820230        4.12882660291636     
  0.369410244445837        5.46593141080559        6.17080126454223     
  0.854616466298799        3.39742056294321        7.74340502810662     
   6.53487054959782        5.06118804404436       0.576167416668512     
   4.85285752186774        5.60632525123265        6.04194508412752     
   4.06954141106784        3.35675705259618       3.683028969295711E-002
   2.34573210117477        5.65813808871061        7.84076954361819     
  0.667011117198216       0.993850967326509        6.22493183598909     
  0.121012275157711        7.50403369612018       0.613350851626761     
   6.42561448330002        1.68181867068339       0.127402062590811     
   4.08766752624411        1.20864856394427        6.13294650930587     
   4.71676602519947        7.44480994776664       0.406224839754681     
   2.48981847432235        1.08477702810364       0.532964589131080     
   1.08637220283616        5.01807190547108        2.10232920351445     
  0.461472002735680        3.24557333038045        4.41489970104350     
   6.54930511187036        5.31539451272771        3.71304724321361     
   4.06729825605564        5.14940754017374        2.25698303426425     
   4.91544816053577        3.32465786508892        4.45123797874314     
   2.66173495714929        5.10256353116992        4.59307154326065     
  0.325192298375802        1.60525873584894        2.28210281302188     
  0.837061596721769        7.36039886473556        4.02972945452811     
   6.49692609611231        1.04814323406630        4.45068070287991     
   4.76550068615494        1.65805864555844        2.18665149430923     
   4.49459418744590        7.34022376135478        3.91623912034898     
   2.59107301883008        1.60726635864854        4.03562097141046     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.666298781551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13385407871767      -0.387674203811337      -0.278899645123097     
 -4.432574833177891E-002 -0.703923283400949      -0.687929265748869     
 -0.563420019638810      -8.641967534408578E-002 -0.571497964652763     
  0.881752377859075       8.942128145197846E-002 -0.320542144447351     
   1.11069774550661       0.275127656764714      -0.289982050145948     
  -1.12239672354308       0.261793529350165        1.25307201115440     
  0.559250524628459      -0.918271187643040       3.113797698592252E-002
 -0.530866935234783      -5.616578709017166E-002  0.728092035802018     
  0.684501271084669       0.839740245105653       0.940064992544432     
  0.400658466826072       0.359203448949807        1.17185075148375     
  0.211289279481413      -0.691039968038982      -0.175061566255925     
 -0.733974323618203       -1.12521189873716       -1.42390902041063     
 -0.431160889810297      -0.634877816074934      -0.611535972126967     
  0.381906348046699       0.486376072206406      -0.363099497665996     
 -6.574447484884821E-002 -0.742732221793327      -0.959295468872279     
  -1.07808912787988       0.635519472675514        1.57022184873422     
 -0.659144178503858       0.786800267161558      -0.720558833386787     
 -3.230578888217283E-002  -1.14212867838832       0.501090460453609     
  -1.26192274336040      -0.325017930110549      -0.681795865610127     
  0.124298826516572      -0.443353224299042        1.21481231620283     
  0.925108603387378        1.18903194957647       0.427475641750753     
   2.09061134653396       0.491568029242952      -0.310659706644790     
  0.154903352830671       0.736001091838736       0.188982947217176     
  0.578667086918698       -1.12524594017524      -0.526423040228636     
  0.251783665665994       0.558540804876940       -1.01752864611780     
  0.750987745616107      -0.481104145947039       0.229075782209928     
  0.415684619922392       -1.12730009262712       0.335756476978861     
  5.119388629254973E-002  0.406039388970125       0.205490136956732     
 -0.760884066508615       0.381988217809405        1.24341163983659     
 -0.353600794861138        1.50990368917846       0.495642318673257     
  0.461903094109756       0.776986223646779       0.290200779788413     
  0.708388152487025      -0.132462413600522      -0.704802963004547     
 -0.465484205512739      -0.178360474028040      -0.385804610858820     
 -0.888037646354550       0.682759255280499      -0.165497362506074     
 -2.180380113173453E-002  0.829120946363790      -9.971326450755175E-003
  0.571588177465798      -0.989068671290550      -0.298510744462497     
 -1.673983775627028E-003  0.204643923741410       3.048151108592926E-002
 -0.193967747886075       9.409878267073164E-002  0.465925003239203     
 -0.839675809820805      -0.432545520329025      -0.415630199347562     
 -0.139347026099256       0.122478314441198      -0.398879807849246     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8788646161169       -43.0290997530202       -35.1220848665993     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.77768065751638        6.98930431104285        7.18739574518896     
**************************************************
     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
--------------------------------------------------
  4.256797987929567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83958075681439      -1.944068588323954E-002 -9.160897022085038E-002
  4.972518937497383E-002   7.94071947029530       7.013261415234029E-002
 -4.066174534859798E-002 -4.428764401839361E-002   7.82655252636561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69414912080517        3.54346773994601        6.11037129211812     
   2.49937249201180        3.24443551690712        6.04947515283337     
   6.52984563248716        7.44891188218720        6.45108801585591     
   6.45824092964470        3.46033914861570        2.27499058743850     
   2.49616783404589        7.25253204798552        6.08633511745597     
   2.57415474088759        3.27908992075421        2.06569261380517     
   6.38950305780075        7.57530791180636        2.44338736175717     
   2.57328320399833        7.14853548402961        2.08426010164265     
  0.583734642598610        5.39510414035678       0.323073083047076     
   4.39800968151093        5.39540303838105       0.254695592333659     
  0.573749009446968        1.41769408132029       0.369076380731884     
   4.48930939859724        1.58755537662474       1.094632299692876E-002
  0.604038574382995        5.36576435985480        4.15045860681565     
   4.60003216835768        5.33342087371818        4.22188416754126     
  0.513603748115906        1.45130014102155        4.22882085643688     
   4.43560218074355        1.36383925849043        4.16997656441340     
  0.152048451290665        5.64187616523538        6.14866050468038     
  0.783814000037504        3.37332918515692       2.879683044882016E-002
   6.36791607704920        4.90192201928777       0.310726709661671     
   4.81915815560333        5.69492735279436        6.15462356219943     
   4.13121026919228        3.53729437217793       0.187663751416637     
   2.55012402039752        5.65238097164970        7.75929088447313     
  0.642065237603777        1.16445992424461        6.15283965523881     
  0.255511973774909        7.27935503720598       0.628354546770900     
   6.40874583044380        1.83433062631546        7.67535528113075     
   4.13802689289472        1.21223813616798        6.11226412089143     
   4.93808452073865        7.39224195388116       0.476042334056735     
   2.47213669672756        1.24405653608855       0.609557874934671     
   1.01598673537949        5.27762353221120        2.30511815940366     
  0.480052306330486        3.48703928903806        4.32839490096786     
   6.58362300585390        5.54734772070560        3.78999456125159     
   4.07793147558308        5.20511498855206        2.17562427310612     
   4.76600930119203        3.38344358385833        4.48564138331890     
   2.52831505153142        5.22035878518257        4.69684047543019     
  0.259989879214817        1.79590806398086        2.22902477413888     
  0.909260536494425        7.30456861433533        3.98779486760291     
   6.42512971290428        1.19094388479181        4.28389849114748     
   4.69487733658755        1.74317145192974        2.20497575276199     
   4.34883005075502        7.27647289804517        3.84915869886108     
   2.54300635326958        1.56002988081496        3.97260873407175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.777392381162     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25621189943949       0.222836594925494       5.307844442824087E-002
  0.191435054700246       0.533362560550801      -0.533932275112402     
 -0.823092104695902      -0.403350632123916      -0.814887698921575     
 -0.729548389075256       0.370511728338861      -0.654030217425584     
  6.840112542796040E-002 -0.108928015221631       -1.28567440999486     
 -0.171346717651809      -5.796222918365052E-002  0.811807378171359     
  0.298828455988606      -0.265967803377146      -0.163622596606155     
  4.823526376868227E-003  0.612928648212859        1.17843068292351     
 -0.505418220066130      -0.468713104590312      -5.784556522061825E-003
   2.60093884538575       0.420456200588205      -0.566304399417203     
 -0.622589428638370       0.913335850838256      -0.913312189271786     
  0.499322519018827      -0.571422810820502        3.44111739703330     
  0.747115579177156        1.30152974534722        1.04715010136898     
 -0.968501568720586       0.445338936185437       0.337296255351908     
  0.691362476724817      -0.863281978842598      -0.869168666547190     
  0.408090590499579       0.696982044221231      -0.276078665331947     
  0.906701415210872      -0.109252722078541       0.706463990510950     
   1.12139457873776       0.816834272785440       0.219423963521965     
  0.865130766716310       0.421102918100991        1.04977704262869     
 -9.445299691192760E-002 -8.192897053845735E-002 -0.838422649151585     
 -0.794605503585354       -1.69309587668129       -1.06383395288240     
  -1.65000253657540       0.210590454704341       0.282353614730569     
  0.868509505443440      -0.189901975751783       0.470620573572787     
  0.231517263985113       0.957052797339560      -0.147096165206741     
 -0.299573750956017       -1.15345653332358       0.422374064705354     
  1.117161896167358E-002 -0.588973570512156       -1.24039065256356     
 -0.685085853360730       0.623009029917552       6.414183419551209E-002
  0.267700209254159      -0.448443769975832      -0.551847331818002     
 -3.041140794549412E-002 -0.987804018340990       -1.62333649232339     
 -0.335924928345754       -1.42676447923569       0.507890152500693     
  -1.37567951916880      -0.288115226829061      -0.673864708210124     
  0.502166501025256      -0.230032113282578       0.964426354002501     
 -0.316030579098409       8.516225782283064E-002 -0.333547869555468     
  0.556290402221364      -0.177856687905433      -0.136648760596565     
  0.391214374587779      -0.678016749819887       0.424212282299213     
 -0.133127609777289        1.10371757474976       0.144274916374366     
  0.110741836125704      -0.242278646365511       0.234227678552095     
  0.372759289108855      -5.606855300419265E-002 -0.269198198310708     
 -0.127430747077580       0.894769422704724       0.390702597987706     
 -0.804289481663628       0.459944155325959       0.205940509720013     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3978077570209       -42.0815674390440       -28.8568471869760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.49076153097195        5.08258779738893        15.0378439151328     
**************************************************
     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
--------------------------------------------------
  4.256797987929567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83013632495305      -0.131652337882817       0.144586721635511     
  4.836342129402484E-002   7.63630561384820      -3.808354209839689E-002
 -4.140867848228273E-002 -4.510118284831482E-002   7.97032184454654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.44518642647929        3.26859874137626        6.46817023790121     
   2.32658867950952        3.14726030528972        6.19684186626629     
   6.33187771964480        7.04208102416182        6.47502908924644     
   6.43756598840496        3.21758504460829        2.61750148917362     
   2.47248599429435        6.96880875465588        6.24720562826733     
   2.46954725065673        3.22205877675460        2.14328270399067     
   6.41152414407365        7.20038186527987        2.39969956311958     
   2.63160730657365        7.05710812036275        2.22511606773820     
  0.602744925723870        5.30321645939496       0.272801451138306     
   4.54719618417189        5.12754274438378       0.393169071901861     
  0.557225799684934        1.38334913936761       0.208339368822268     
   4.36887038756101        1.41531206136619       0.305180290515652     
  0.391013274586641        5.41481819200255        4.13587645357755     
   4.34365695504429        5.21817729905358        4.43116906525914     
  0.301282260594740        1.39505941905815        4.12287383739838     
   4.31489977299291        1.37900664981827        4.42223338045057     
  0.169411731154296        5.26917983840506        6.36783806472040     
  0.819905205292929        3.37634222250020       5.530792439718837E-003
   6.50425436554537        4.74810537639534       0.623974283125381     
   4.73742466894796        5.05102271865583        6.41856311888933     
   4.06017437221471        3.23707574294322       7.699421673714182E-002
   2.61370930050919        5.56035673209100       8.744995447294288E-002
  0.389923615948661        1.15584659964341        6.18965753624257     
  0.407396525468093        7.14122977100024       0.589940864678281     
   6.46320431795114        1.58735939379815       0.284759244906276     
   4.34208280618886        1.20130580946823        6.37823110716625     
   4.80860250615837        6.99929921047033       0.580495159119249     
   2.42955748053361        1.06165418273951       0.224975634807837     
  0.995796943227500        5.01065389428359        2.19511294435721     
  9.124479972161316E-002   3.33760000203178        4.35498818955555     
   6.37898486601208        5.62603345808161        4.12793482205867     
   4.22211721225583        4.97529116772839        2.41311248603606     
   4.39467174707239        3.29099775689802        4.54446442468314     
   2.43815140678958        5.02063403409825        4.62937253844335     
  0.513542836360230        1.69764169217010        2.11631403035010     
  0.694735905596325        7.13009069695004        3.94824747003085     
   6.25561523910234        1.00377601393874        4.28704980082700     
   4.43239242414757        1.49623005153390        2.27050509685738     
   4.00519652928038        7.09151372368678        4.42286432124540     
   2.35876533409758        1.51386140207941        4.31469035587603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.351711064744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.551895433486089      -0.391247734245476       0.744724504355275     
  0.519405235887822       0.227699110149617      -0.348025295945033     
  0.154716396690358       4.988007561208500E-002 -0.179135303644546     
 -0.784980861558830       0.814611651714144       -1.52218602590333     
 -0.787744820351269       0.668652653281172      -5.748180217822409E-002
  0.283570286978943       0.199403800122590       0.483782802149966     
 -7.462350732557847E-002 -0.384921645305637      -0.973115845145259     
 -0.574434687992580      -0.197393951452481      -0.373957370223161     
  2.937668181204431E-002  -1.17940695335105       0.685102604755738     
 -0.367716550621264      -0.762836001692608      -8.767016342130483E-002
  -1.02714653982157       0.779169268077462       5.785042248442868E-003
  0.939236974599502      -0.703324568516665       0.264579174283587     
   1.89632851274435       -2.89552065083973       0.952346121224807     
  0.450994378410903       -1.10560284222707      -0.163906091713318     
   2.10475012817467      -0.144608525451368        1.48666160649973     
 -0.370419887211455      -5.658119469216431E-002 -0.476117323047637     
  4.894923612119524E-002   1.21609361664284       -1.80004218289875     
  0.451372474710418      -0.745615999142563       0.120017171050972     
 -0.785137354549074       0.192806522639701       0.860887759532744     
  0.169436541753436        1.35019532131991      -0.636797384107796     
 -0.137456886259109       0.436391915395358       0.935554264585505     
 -0.388152904858802      -0.127227599027676       0.150290782580424     
 -9.126593577956298E-003 -0.331975124854315      -0.308398681938493     
 -0.632001853353342       0.270715755592263      -0.473107774915357     
 -0.862358538655592      -8.132776436728452E-002  8.359135548952386E-002
  0.237565479652499      -0.728742350190778      -0.544791096364652     
  0.187824971570946       0.836409617853191      -0.532478399770483     
  0.884464688794421      -9.541298873072550E-003  0.643082391733834     
 -0.658112430136783       0.497485387582589        1.04855016921652     
 -0.173979793452533       0.459613287293115      -0.102990347539290     
  -1.14798941244733      -0.789275611143390       5.897670508692918E-002
 -1.643734892404309E-002  0.523845678492653      -0.149724201020828     
   1.49809642452912      -0.711091946737651      -0.469345415914218     
 -0.933531633856857       5.966312618801430E-002  0.302842267235791     
 -0.589439627158428       4.320846406794761E-002   1.60400351358277     
  0.649071371975547        1.39042414793749      -0.858129614159143     
  7.352140945412952E-002  0.624026456629345       0.225827502141684     
 -3.661100412388720E-003  2.254775239836372E-002  0.820332215002196     
  0.891903367199780       7.763454970727726E-002  -1.03290255772760     
 -0.589660018307906       0.609448725265307      -0.384307042704795     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.96364729134518        18.4072932015229       -29.6787052090127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.14274291560673        11.6543359686795       -16.2312234318744     
**************************************************
     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
--------------------------------------------------
  4.256797987929567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72312636406953      -6.147198939218079E-002 -0.137779599247097     
  4.929832127902324E-002   7.92670282696104       0.135729191661516     
 -4.042274592123167E-002 -4.402733247820031E-002   7.78055003542247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22875379651648        3.53173183394938        6.22327157379211     
   2.50960225944901        3.32308626247482        6.09324210977514     
   6.29481059716642        7.35335679991101        6.35817763464688     
   6.30522194844822        3.54438247078083        2.24729915722507     
   2.52229548505601        7.27377525441897        6.16828532702653     
   2.28564346623359        3.31884436270211        2.18577942460729     
   6.35157269968932        7.49990023363363        2.34550646355691     
   2.28047697083428        7.15554267596674        2.38809306887326     
  0.638861383298697        5.46678114356955       0.336480564619642     
   4.34317728793611        5.48067590384009       0.452797470117642     
  0.570441832204403        1.37207497167326       0.240723339113211     
   4.43152946646787        1.53011362664721       0.221596302604995     
  0.426395408101672        5.39794311257615        4.30823997004076     
   4.28883400517734        5.34021738616560        4.30926354237648     
  0.296345727448545        1.56784383697376        4.15415860900627     
   4.23420750041299        1.32427776797243        4.14910476617933     
  0.112676874849242        5.50407286535826        6.12701678015455     
  0.619476869816271        3.42704713122607       8.363556833973669E-002
   6.37032911642983        5.28022987320004       0.637959874477469     
   4.65470472970845        5.57499981254456        6.26599645291318     
   4.43370023816992        3.38870464591221       0.177808361158528     
   2.46800723210872        5.53102759640189       0.105992381564275     
  0.834111561218075        1.30295583795686        6.14459622516599     
  0.320668314219646        7.50812920219053       0.509028709249918     
   6.30853064589894        1.51883669991358        7.62584161710006     
   3.95649053070875        1.33560067095514        6.21166591694044     
   4.71922905366150        7.33193633639636       0.493325527807898     
   2.52057031779921        1.08143922214674       0.468570094773509     
  0.922859916200931        5.19982057871062        2.19456501622015     
  0.177913219177650        3.44034605636450        4.25993313177533     
   6.25632477769387        5.45332482933524        3.84560986402530     
   3.70468656837659        5.19047026881376        2.28578006333119     
   4.43061579840394        3.52017217482674        4.42286205104710     
   2.36356299666208        5.32455839064742        4.66419406014659     
  0.111132194913749        1.70870438676729        2.21736080578458     
  0.533636477989011        7.37054508509002        4.10368146949990     
   6.19091478923766        1.24654488709499        4.41976020821420     
   4.76633237524514        1.72602624119193        2.19208676074346     
   4.01700498325858        7.27734192386275        3.98220023308974     
   2.38765180722725        1.75811320205158        3.97027442333016     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.170815129357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.537584209947043      -0.506179620868285      -0.126518073699307     
 -0.772616387033976      -0.429235571434611       0.196022735781009     
  0.255756618331297       0.297575884001643      -0.597611534111104     
 -0.785912345064549       4.493376038510058E-002 -0.196702870576186     
 -0.709684518321090       0.534363146849343       0.415652984935586     
  0.724673777654381      -0.347938188128425      -0.256212871865974     
 -0.703811281233157       0.314373223265739       3.465941691432801E-002
  0.694614683869412       0.636465197437932      -0.638462369206217     
  -2.11305282618735      -0.751990746996290      -0.667310779971163     
   1.11721051360356      -0.985678388522885      -0.648121848174545     
 -0.372585066361977        2.15371795665633      -2.815243285617943E-002
 -2.491274987374261E-002  -1.90114495568505        2.36769763475978     
  0.683027015736808       9.197324297535928E-002 -0.914501643332143     
  0.236103004881889       0.838021029641235       -1.22595927026367     
   1.32585216062984       -1.65440277872558       0.788598123300322     
  0.869007597846287        1.36150530504281      -0.157161883461474     
  1.262260750829850E-002  0.326983608813102        1.85288788624631     
  0.899054711743058       0.296497271246753       0.250527824712785     
 -2.322447399893391E-002  0.209802421229861      -0.311187496996311     
 -6.455680041554007E-002 -7.557231606046003E-002 -0.768406019848604     
  -1.14551293792568        1.74740905762647      -0.266347011268312     
  0.238756457036698       0.684558961216029       -1.12508147415364     
 -5.866229733895990E-002 -0.366640211894452       -1.05269017637586     
  3.448609311456680E-002  -2.07187844217233       0.444949590074150     
 -0.267467216579046      -0.115404065563091      -0.419893753152019     
  0.390270576763306      -0.786580878904105       -2.78828327548915     
 -0.440148310442281       0.779792616384788       0.382163220585321     
 -0.366586628289771       0.530779092369519        1.25189609458987     
 -0.859240544845204       0.273055287100702        1.36694123084659     
  0.267389221058276       0.706594970065761       0.512046328314958     
 -0.872527080257649       0.515005660756098      -0.589015905054117     
   1.42121936158591       0.153403726100770       0.821423513907813     
  0.177151929846147       -1.39292502819900       0.261698065063278     
 -0.391633522471173      -0.295309526254743       0.367410090850821     
  0.681649036110341      -0.568954173459983       0.355159447446782     
  0.325192251412562       0.241727145417871      -0.167282963657748     
 -0.290137177124986      -0.404165723079368       0.268935748880371     
 -0.797075980147783      -0.801168141242702       0.341116095008363     
  0.670204362320978        1.03361534609034       0.801958824653716     
 -0.505157211218854      -0.317747402277980      -0.135222855994580     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.1808607217611       -15.0125077482310        1.88770154338827     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.34145618808497       -12.2133501789183        21.0996255131655     
**************************************************
     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
--------------------------------------------------
  4.273799883781047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92693974851536       1.379083154134681E-002  5.867057977444377E-002
  4.868911551042407E-002   7.78830786916636       8.461402153746710E-002
 -4.045527045569909E-002 -4.406275729808213E-002   7.78681034164443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37721211739188        3.44625740138991        6.44331608813637     
   2.43099034132319        3.11577347768691        6.26826337840706     
   6.35122575132227        7.26163629797285        6.48794677951187     
   6.43861762222665        3.51506566597671        2.60616733963841     
   2.30215019479982        7.06400876316128        6.11605579691726     
   2.43686489444942        3.28610789344296        2.28765960089201     
   6.44741320240559        7.31425535568819        2.61942772712147     
   2.55764832046624        6.98651970387761        2.25280583287508     
  0.649975408082391        5.34210126034704       0.365447581870978     
   4.55294005507699        5.20009710789954       0.518458953088591     
  0.458288214780276        1.39558701570062       0.391393979401270     
   4.48287321633146        1.39766208195558       0.507618993196070     
  0.308406914519027        5.19931968943493        4.34521571390929     
   4.30825751420042        5.30736678812061        4.39293667009276     
  0.415035871447066        1.35369735429813        4.17472070345905     
   4.31408450978429        1.39585885114779        4.36849496179511     
  0.130654358952619        5.38304960693762        6.18899741390122     
  0.734154228927489        3.39796035383574       7.549580754369374E-002
   6.49680201350893        4.86580061375731       0.752122669459559     
   4.70892820216417        5.50963501880503        6.45517254006388     
   4.17603231274329        3.27266383367779       0.265343197008164     
   2.61946563966208        5.48270214465370       0.245199335601445     
  0.775940223917556        1.07516104123793        6.30940347640446     
  0.262389231213367        7.24789627234346       0.735629688966468     
   6.44987039714787        1.48760908032526        7.83263128759403     
   3.93292911296079        1.18891850483034        6.15068708170130     
   4.86998168359517        7.22145687542070       0.750664497106022     
   2.44594020719665        1.20292443632220       0.792614965606425     
  0.782289711958429        5.09883126511534        2.47427861152681     
   7.86099670318335        3.20803319581096        4.45919641514094     
   6.27439873070607        5.52196779695791        4.21074009472558     
   4.37087970316106        5.10876045021570        2.50247933749244     
   4.65249270063841        3.37565255300527        4.66234506320942     
   2.40291401742673        4.95789647663071        4.63763286366731     
  0.111993822434081        1.75571606186328        2.28046424292413     
  0.579587307584693        7.12068165373688        4.03035364300197     
   6.41390649424167       0.997838009662146        4.63345658578846     
   4.74211807324101        1.78871046227767        2.37519594238196     
   4.12460122427748        7.30983237796045        4.08795492686419     
   2.26031814405074        1.88688898817537        3.90221814409951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.018919248243     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.073079823662414E-002 -0.216765293425526      -0.349610393924589     
  2.358802878551940E-002  1.432948337242223E-002 -0.564495226316171     
  0.431717351297921       2.520482844684414E-002 -0.178886364912248     
 -0.697978790271778      -0.515676912077008      -2.832615856925661E-002
  0.499138548042978      -0.204490602683957       0.117908330471343     
  0.205225762495234       0.467069653262007      -0.925198561955415     
  5.350843988908879E-002  0.511854133722253      -6.686149004632963E-003
 -0.812963657875177       0.871020249485962       2.052672614183685E-002
  -1.69762732665281       -1.21748602214272       0.955149075374184     
 -0.106713068515053       0.568937623176458       0.351960808827583     
  0.200606762741857      -6.502556986884500E-002  0.674371070201730     
 -0.465786183789672      -0.186124063460592      -0.180927053358981     
   1.22646624923138       0.322126875488548      -0.665163051492007     
   1.39078562451226      -0.570074441124470       0.813521198443076     
 -0.972081483730821       0.141289980313932       0.856926568935097     
  0.744125519678429        1.13638747751113       -1.79318870880238     
  7.230835480450770E-002  0.420573436987082        1.17394040594249     
  0.282475993378316       5.179209010803839E-002  0.456064416354193     
  0.329286694245572        1.00771853005127      -0.845946902243378     
 -0.210140510495615      -0.272585680687639      -0.969573183982896     
  0.156929242792582       0.513632226595955      -0.388392651270712     
  -1.23231254183040       0.613035354280775      -0.124322445115009     
  0.207896074024383      -0.118775281421241       -1.33984609518647     
  0.371439162918261      -0.706059312790262      -0.399338802827878     
 -0.968862761410031       0.377764748343859      -2.114792647977444E-002
  7.747657787989415E-002 -0.790523615094680        1.55677735177846     
 -0.435058743622538       0.228355405105299       0.142463284062563     
  0.431421688265025      -0.308388834570403       5.977841033970960E-002
  6.939490949539788E-002 -0.413982541152326       -1.22859774422003     
  0.615990458443210        1.07844072699773        1.13730898256722     
  0.501124796888758       0.298148953627601       2.265546799010414E-002
  -1.09963990236572      -6.056848004549165E-002 -0.925701714621288     
 -0.164787166736571      -0.588983825277306       1.531526562655546E-002
 -0.146961583743088       0.562163373337054       0.100109455989036     
  0.267311105130179      -0.713264651518413      -0.247050986604759     
   1.31210512998550       0.939949934153882       0.333510942635474     
 -0.757636740176528      -7.889094638310119E-002 -0.222073759112570     
 -0.141052566233170      -0.787922607682251       0.592807087530530     
 -0.532413073996038      -0.619883357113896       0.283876607329993     
  0.936658025992006       -1.71327540802313        1.72941536959256     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0320549326101       -14.3231626957085        5.71784891138970     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7094137456724       -8.76499001169014        1.77390260760846     
**************************************************
     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
--------------------------------------------------
  4.273799883781047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73813406056719      -3.886475470221024E-002  6.722437769952500E-002
  4.870201238465017E-002   7.82951730213440       0.132492435679950     
 -4.100670137440619E-002 -4.466336054389473E-002   7.89294949073713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00019558110010        2.74191692080341        6.73008336777635     
   1.97134893569673        2.30395943544723        6.33785351587733     
   6.01605287910685        6.67168605594126        6.74400215761222     
   5.88790883628096        2.56605074088226        2.87311065119957     
   2.08227105936139        6.31223943584129        6.25814848820545     
   2.22531838464069        2.62457815155171        2.34753079945896     
   5.96499296177925        6.45030981378440        2.80692181549707     
   2.06362681561735        6.41871501705987        2.41354451708158     
  0.190017960393555        4.71017494296145       0.635834145098373     
   4.06723279810086        4.56032161205024       0.599146783088258     
  0.187900843400154       0.714699353925958       0.631255069422193     
   4.00026070395886       0.645457981769901       0.547780266732171     
  6.758261976478179E-002   4.57106854893585        4.62671364684052     
   4.00904354973331        4.58542809123951        4.77140250042107     
  9.040792915416379E-002  0.608401840069335        4.47979917159153     
   3.94313611081386       0.616779664495488        4.48461071570681     
   7.54510935732408        4.87917723453080        6.61826652560388     
  0.336494553343300        2.78626073793933       0.253839336617249     
   6.04808676595973        4.33514919641718       0.869050544468294     
   4.35586657122341        4.85753813912834        6.62538499717410     
   3.81436080085877        2.68028828256458       0.303798306990641     
   2.13224581103132        4.90977681102063       0.570702956442537     
  0.248312804271393       0.424292249997561        6.52246444511415     
   7.76333600577039        6.63757545433579        1.04176462364981     
   5.88537826543830       0.829193334976705       0.274955165037868     
   3.84214759859448       0.253846751535094        6.48731665671982     
   4.39465693717450        6.59495443881751        1.02269889389350     
   2.11615414236837       0.359716147896136       0.726824167715253     
  0.368055312838771        4.35875408690348        2.87016309673557     
   7.57473175178298        2.47564704105682        4.80876476557274     
   5.87784040515132        4.67695917334092        4.32683989018211     
   3.74144817714829        4.35141016331522        2.68893130994051     
   4.17705455099742        2.60202915018098        4.97726842696360     
   2.18080316891422        4.28516065909308        5.10834361732365     
   7.68846431935543       0.730057744595988        2.62500422421008     
  0.453655116180216        6.49737174256243        4.33780857304131     
   5.92801758962856       0.279653206337734        4.63019604885184     
   4.10638888954548        1.06337281544647        2.64661865184016     
   3.75872764482222        6.50730796962383        4.38993058371601     
   1.97329419986280       0.902629866780546        4.45839299990641     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.192411581695     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.465775316886825      -9.428754301283032E-002 -0.133756356077813     
  0.714364200236190       5.119725428671530E-002  0.439669047096712     
 -0.622167702950750       0.367004396089748       0.272981559990463     
  0.932494225628803       0.934275508085417      -0.107412161428817     
  3.093143092088716E-002  0.796051926144749        1.13452718750030     
  -1.03618477541040       0.195838394817070       0.580911803283172     
  5.628654514871753E-002  0.540883919976062       3.077955599427914E-002
  0.447410045770544       0.107761035176030        1.00513811191095     
 -0.421709534032541      -0.682199791705413      -5.151445287872199E-003
  0.163980111018090       0.798239620597171       0.704307241260374     
 -0.932362159227821       0.249217831528248      -0.724867525690122     
  0.793176221176745       5.741512521007512E-003 -0.254231554105860     
  0.903862769729934      -0.154697082444820       0.968775578323853     
  0.389441032203910      -0.656374301631654       -1.47191029893299     
 -2.175150931249560E-002 -0.265792038496099       0.166392717334448     
  6.191249250522828E-002 -2.744602645990748E-002   1.74808981110936     
  0.458613851895684      -0.489310895596927      -0.147149676948663     
  0.710708697830253      -0.713784088644490       0.682603784978796     
 -0.565707479269209       5.424912494438330E-003  0.868282586198845     
  0.161130188095699       5.658396192732648E-002  0.326133767548576     
 -0.439955001089554      -0.561208046484172       0.274857606682927     
 -0.281854098275419      -0.105842074676863      -0.610416111730680     
  0.211806112985683      -0.185744590155950      -1.627755746123402E-002
 -0.534829178957825       -1.97403834577592      -0.207002538874693     
  0.816504985448137       0.700468103118421       0.637412490343301     
 -0.495194032840584      -4.579684069415547E-004 -0.371464624672923     
 -0.379314961180956      -0.771169386589569      -0.103784325204003     
 -0.257857726578005        1.10976523216779       0.372202566780832     
  0.616970666258487      -0.309522311245096       -2.83913130332569     
 -0.518313240029493       0.849201100687187       0.445545019310949     
  0.586528208018172      -0.136457946945194       0.187730029473225     
  0.280270499096728      -0.307828578392513      -0.319777804835411     
  0.554239913312295      -0.273737654022350      -0.496477942224070     
  -1.87640372375916       0.150979595267759      -0.310508102724191     
 -0.126777901250002        1.17546961394655      -0.675886567257890     
  3.711105490629494E-002 -4.845355829796903E-002  0.339979395825898     
 -0.636813346947800      -1.766750518765320E-002 -0.464334305917370     
 -4.690127140396479E-002 -0.284096556541310      -0.952426377114334     
 -0.265979786413838      -3.651187532059097E-002 -0.377973103956268     
  0.995867898650630      -7.964143693868892E-004 -0.599269541092133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.3341121451720       -9.32652481213663       -11.1736154662808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.37158867041221        1.23358321234040       -7.37647155410214     
**************************************************
     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
--------------------------------------------------
  4.273799883781047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70258790217233      -5.253853922894579E-002  7.101489633662200E-002
  4.896546243023280E-002   7.85939772183386       0.117961324523211     
 -4.095542582928844E-002 -4.460751264389836E-002   7.88307999931464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00157072946875        2.78016572409914        6.71848513538580     
   1.92247146776058        2.30542304833642        6.29468634335637     
   6.03008056827318        6.63473443866506        6.67602564577873     
   5.93375607733817        2.59892338046430        2.85098523851462     
   2.03841720207151        6.39712159051091        6.22704942168061     
   2.26949986906222        2.63703136619925        2.30242051562334     
   5.95505068827551        6.44225272917849        2.80513545750320     
   2.06408838272139        6.37081936688480        2.44999656446703     
  0.140707142932610        4.70970350361252       0.593614448195080     
   4.03708843331556        4.55491615103749       0.631980069234806     
  0.242170928022421       0.794050148523302       0.658612056874821     
   3.95033724928195       0.654998579071905       0.530350602926473     
  0.138712259937061        4.59994247415745        4.60747973923645     
   3.87093319362428        4.53126491596779        4.73217728966820     
  6.417887502274015E-002  0.592176402303896        4.46513029665276     
   3.90193533295184       0.663367715950487        4.55425017050611     
   7.49447433242863        4.84368992708852        6.60710701801060     
  0.412505815476891        2.68253653476218       0.253527274967220     
   5.97483688740565        4.40885439563954       0.859289121704532     
   4.33108706088400        4.86859837106702        6.61581549963996     
   3.81461086662167        2.63487916447956       0.216540908472272     
   2.09166694126150        4.89484565937084       0.480250610213503     
  0.429639787502580       0.463289734240376        6.62341421360200     
   7.66866350241495        6.56062243700279        1.03683014365854     
   5.87908241650478       0.829588839727657       0.512244022864806     
   3.71875211563092       0.191871082429941        6.40110414309842     
   4.27808688500503        6.55359908990881        1.05915470515413     
   2.10777012169485       0.424358182002454       0.660888577552831     
  0.297280178808027        4.24640518572512        2.65561948074812     
   7.63041768346068        2.56010788055972        4.94767927457019     
   5.85112378180498        4.68911538210796        4.45288064200577     
   3.78530915649426        4.25920353273810        2.60218209354514     
   4.12252116329558        2.54578484005771        4.80675794098066     
   1.92019762879391        4.35354728649716        5.15911727007451     
   7.61560389228426       0.810900702614651        2.62353853076588     
  0.451868938244722        6.52547679511564        4.41361887200738     
   5.87513113716403       0.233309698747308        4.58033382194465     
   4.05791255222392        1.02657977221646        2.61936249999163     
   3.63684980268358        6.43522547699651        4.41329418539100     
   1.94849518250991       0.758873757625681        4.37945416554732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.891600830146     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.806361557114050      -6.006888560161588E-002  0.304483692008475     
   1.18618373810532      -5.888367711401648E-002  0.756519162172304     
 -0.979235285903122       0.359122456022258       0.891492354726632     
  0.128242037581352       0.378314704757517      -0.425267217961294     
  0.448210172885249       0.718786976063607        2.20645563765645     
  -1.37502519953404      -0.745964286041129       0.152911292600246     
 -0.408708137407373       0.566758117013301      -0.522132848245256     
  0.296319162378865       0.729003261944666      -0.350091661356621     
  0.834703142329536      -0.743970677455257       0.906550517121728     
 -0.214084285403903       0.956879905800912      -0.516199818713992     
  -1.47878498179576       -1.66089747721985      -0.339877107702985     
   1.17311624555121      -0.669429610660022       0.218517187754436     
  -1.02783442728126       -1.06488896044350      -0.157471445166827     
   1.41506180401975      -0.120825796988618      -0.303248854666113     
  0.613859100326169       0.803431381956247       0.441728978612356     
  1.101252144210350E-002  -1.25348277754840      -0.492771588692026     
  5.261400849039293E-003 -0.105609769060031      -0.132116937711335     
 -8.001040242994593E-002  0.871683994787944       0.486335132128904     
 -0.403096795041073      -0.787673977512827       0.674676553680436     
 -0.165364737206113      -0.282422183149199      -0.277534215975930     
 -0.301046326650006      -6.451672228750929E-002  0.257821881854862     
 -3.912007615072995E-002 -7.952245964198355E-003 -3.897816856795733E-002
  -1.54153503285529      -0.697982422530276       -1.29016050945289     
  2.241079509444581E-002 -0.459306389229902      -4.488686032676409E-002
  0.370750043971278       0.654259149392149      -0.827108471954344     
  0.746237115035982       0.592184647236654       0.537556175226679     
 -0.187586495010638      -0.226090116000801      -4.145884591071830E-002
 -0.196423850974605       0.485864192595854        1.30992871837298     
  0.503329266451137       0.494832798223343      -0.151381562906913     
 -0.828865288028022      -0.483192063279026      -0.448129551256951     
  0.290165436557502       4.392996041961883E-002 -0.450839414337321     
  0.161036362754560       0.461790092928336       0.659294625170247     
  0.285198727034367       0.815382738853578       0.326886234237364     
   1.26292887287366      -0.401964235307257       -1.25431038552395     
  0.229272263388422       0.419913087590894      -0.106254388145157     
 -0.565905434971533      -7.976962918259085E-002 -0.660774308587968     
 -0.358710340424698       0.269614104120566       0.184190920647572     
  0.150409150172364      -0.148429043655151      -0.320145075015064     
  0.194186720667018      -0.105353973152973      -0.848984518419604     
  0.625805383435034       0.590455027102656      -0.318460081282030     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.3147830834772       -11.0861529901485       -13.9050235676044     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.89785636155890        1.05420618495316       -5.32953065587590     
**************************************************
     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
--------------------------------------------------
  4.273799883781047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.63994413774700      -7.904417373580319E-002  0.106986862588666     
  4.986626653431377E-002   7.95427257534275       5.935879493737119E-002
 -4.089748426520259E-002 -4.454440430111993E-002   7.87192743587091     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87877293032852        2.87727587519393        6.75172173453459     
   1.94524961218013        2.33937386832225        6.28776698228321     
   5.95335530646269        6.60260069423258        6.57713096772395     
   6.04474149154377        2.67041189436653        2.78344410548397     
   1.99688829648518        6.65017674341801        6.30308184258667     
   2.25203391146702        2.54884313330767        2.19143991481400     
   5.90157123113540        6.52714574161542        2.72264410668637     
   2.10113073972749        6.34274208490630        2.49564312043058     
  0.215496322688249        4.57566079569680       0.590920584757817     
   3.92719257120072        4.67872083178954       0.584433961474649     
  5.809232348824229E-002  0.662169334462028       0.628781282910668     
   4.06519739757539       0.625668301042172       0.620896363774305     
  9.616705324671314E-002   4.53786786212197        4.48609962527060     
   3.94016874916837        4.47053474476901        4.54607585825377     
  0.114967951627703       0.679007575396790        4.42796582191787     
   3.93079268338114       0.557466848624403        4.44486653246660     
   7.56845008313385        4.79559538795263        6.61096797168576     
  0.452494034359997        2.69891901346767       0.166761305962167     
   5.94549882606378        4.26833384585263       0.949427122474343     
   4.18320087615719        4.92017404421233        6.48385157124359     
   3.66993812394981        2.69435893328473       0.115345707158812     
   2.09820900970085        4.92088687283116       0.254596993496653     
  0.165793065620683       0.208870207752298        6.41489496447529     
   7.53335457947923        6.68286040275786        1.02338959646821     
   5.90332492459515        1.03765509396771       0.402495724290405     
   3.73508727097199       0.273002835292104        6.57521721674874     
   4.15683250795164        6.67274436526344        1.05248271595971     
   1.98313141774267       0.409954839123029       0.877796917037677     
  0.487712806828086        4.38615747885470        2.66300169301009     
   7.47349516674603        2.47527500432218        4.87702256120583     
   5.84865674766855        4.76532454357985        4.35534089907767     
   3.80695382874796        4.34775073286176        2.58367896312188     
   4.21303977594785        2.48020747349397        4.91167219174632     
   1.95974929821387        4.20180975091756        4.51467981858234     
  7.782173111766696E-002   1.11268832259413        2.53983582655157     
  0.240262998379621        6.61653637709881        4.17333061109291     
   5.79139355226950       0.330883811078911        4.73489934514223     
   4.26967412982148       0.971469086114454        2.54162175312275     
   3.69839658587450        6.59779399219411        4.30470960415785     
   2.04158770927962       0.919474277225724        4.30316848694448     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.671747185348     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.756121637887544      -0.979026269291386      -0.910904899922044     
  0.998131289432241       0.608416075653452      -0.555989905630710     
 -0.766629404555474       0.706832304656335      -0.158880999915404     
 -0.771497316300409      -0.361824781184076       0.189779871111380     
  0.664807450928867       -1.26939153876904       0.476898278907648     
  -1.04202177246627      -0.410644628093318        1.11979641249308     
 -0.289723610072700       0.674771847058871       0.420518367427553     
 -0.410952095834211       0.831530313480023      -0.171017006047421     
  0.147367284543737       0.740328728900107      -0.346947042555236     
  0.936023201177633      -0.503483265731049      -0.360091137814890     
   1.18624395360670       0.486880759468188      -0.686986783535609     
 -0.788985407881949       0.149780498526427      -0.696119381342411     
  0.975637358827612       0.289972281826265       0.863356750762558     
 -0.578532228721139       0.158116990610651       0.509317737722933     
 -0.715133594686997      -0.724992746449832      -0.267297406297304     
  0.809652970080030        1.02505891222024       0.936289138185883     
 -0.251700622838084       0.177210165625576      -0.317084790741999     
 -0.256304893647144      -0.186481134903654        1.04480208631631     
 -0.351880224277248       0.574647241869401      -9.483986727138816E-002
  0.108648471214233      -8.292799045383677E-002  0.266101322439140     
  0.265767421254415       0.164513217988761        1.20207022330016     
 -0.675955926836463       0.509427359504672       0.560267622140404     
  0.896145510940531       0.692616735864642       0.286859487272637     
 -0.287398349667130       -1.55894544537199      -9.457534264690461E-002
 -0.275357095371095      -0.332445113342095       6.393083740504580E-003
 -0.355841432925790      -0.309277622833645      -0.394899866121181     
  0.611355035377337       -1.22983466644188      -0.341499240398573     
  0.807394318826378       7.672942100021975E-002 -0.137926260029848     
 -0.549057885700250      -0.249161217566106       -2.86479825591259     
 -0.447369844403095       0.762991971619749       0.513035379993628     
 -0.104843532840603      -0.330242177768981       0.165226217778291     
 -2.553433419370160E-002  5.443098446532799E-002 -0.614719607643681     
 -6.780484432606843E-002  0.976570786419228      -0.503502103814442     
   1.37500114999014       0.593580809546585        1.55665348389133     
 -0.589135273388781      -7.494463338442794E-002 -0.287847446016663     
  0.868421484098951      -8.091893035927505E-002  0.409308833239921     
  0.743844038188729      -0.691362648080891      -0.475487569229420     
 -0.447337914051386       0.147440363976018      -0.310848221419057     
 -0.343187160139492      -0.665217848032354      -0.200727056937095     
 -0.221499841462377      -0.340805108345076       0.253959915548181     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.3033745399757       -29.3704614422053       -15.7586975847663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.30108174631149        3.94577958935072       -5.11663112146679     
**************************************************
     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
--------------------------------------------------
  4.273799883781047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.59498154646415      -7.539167588188482E-002  6.892593760061599E-002
  5.117721940600373E-002   8.07112734161078      -5.186493405521415E-002
 -4.080479641279777E-002 -4.444345126664119E-002   7.85408692427263     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65145712042337        2.86738003240049        6.59215691859151     
   2.10183908281911        2.50872918986011        6.23603295089749     
   5.75958290470862        6.72808385311402        6.43711203540449     
   6.02405147406888        2.76424811880039        2.63664131988751     
   2.06421754029724        6.73838742227094        6.34642290700807     
   2.10508983657598        2.36979222905159        2.16992212494788     
   5.83651049894960        6.74379738854651        2.50486156150689     
   2.09581965430203        6.41793400195047        2.45836289163150     
  0.184176648426022        4.77172185604299       0.266328030902746     
   4.06140888564023        4.76728112796391       0.481029818353078     
  0.170936825380086       0.599531678432456       0.380602574359972     
   3.99765049813636       0.580978167510292       0.414776035457302     
  0.365465423197951        4.64405873737156        4.36713786217697     
   3.98097517751120        4.71082212962815        4.37591028635233     
  0.215989890113723       0.623255755162408        4.35662452329767     
   4.04393438022272       0.716579409097376        4.48083975529819     
   7.44884230510678        4.90903980462698        6.43575390976494     
  0.504740614064782        2.61940141954995       0.279670331825192     
   5.88786973524470        4.32291693323164       0.701012983219279     
   4.29107397748721        4.83956861050226        6.36498303570542     
   3.65239434418999        2.55414821322893       0.155750119796250     
   2.16566327095377        5.13539349348630       0.187995956758992     
  0.427031605250210       0.415515366740283        6.20120057089292     
   7.60727687439959        6.66011515764177       0.721293997164582     
   5.89746508558342       0.744769376106999       0.171399001858869     
   3.78120401980501       0.531004353134028        6.28958418171081     
   4.42316402300103        6.69109829640767       0.472180337202589     
   2.04379008085121       0.266854053518051       0.773096314036318     
  0.595323379817223        4.21925041118646        2.46012385106192     
   7.43797079910008        2.50075509051597        4.81630720687489     
   6.01592078583722        4.87714676479183        4.05680848304918     
   3.68524061337154        4.44088728502006        2.50046973240113     
   4.29675337251091        2.68921230153862        4.56802374439527     
   2.06294492824670        4.54893376884894        4.89701852880424     
   7.45817106582623       0.701546844328402        2.45101861250726     
  0.554496782709771        6.63494584626039        4.19366513025057     
   5.80713838279498       0.164030375192643        4.55482239109351     
   4.23272615149694       0.850249750249940        2.46744942452089     
   3.83279799530917        6.68245054310662        4.07264997296531     
   2.15131947598448       0.921317621390934        4.09241720014797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.552442197986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.73306710730003       -1.37696453384038       -1.06875752738298     
  -1.23638313919967      -1.925512576261387E-002 -0.663736317246635     
   1.54999168661374       0.313599413221843       -1.31295501695635     
 -0.380311768590611      -0.603421458807453       0.372389731629817     
 -0.219263531849758      -0.489694072552964      -0.504041202696059     
  0.324783160775548       0.349131747792400       0.636287048140983     
  0.642698262620536       0.880297650212888       0.519346304628172     
 -0.514107888320283       0.748572529351752      -0.767253555847032     
  0.988813229515958      -0.485908246250664        2.26908802818288     
  -1.31104204711068      -0.538313747520394       0.159184899420724     
 -0.140510391325845       0.151105759828712       0.445712029983168     
  4.631596607089561E-003  0.285698721465705        1.04713601107713     
  -2.95604253308455      -4.978121461793275E-002  0.233754828834902     
  0.692360036337635      -0.351621918651174       0.372056575695050     
  -1.07029044818687       2.996875707444794E-002 -0.275716471408531     
 -0.531386497559283      -0.577682874727290       -2.61884795413244     
  0.184723226475855      -0.157076778231904      -0.868256842421270     
 -0.148642676000399       6.035677289957292E-002 -0.630457441799627     
  0.257948390619602       3.396548911267772E-002  0.656795991281268     
 -0.143985146455630       0.128729204601754      -0.267390745973627     
  0.381920283373251       0.829264938131678       0.864044625769877     
 -0.135252126164110      -0.458994274546381       0.135165469995521     
  0.276373990258614      -0.363444577915222        1.39950654537450     
 -0.555541223145867      -0.562742033771238      -0.325976362628217     
 -0.278709544916308       0.667943474023465      -0.577443148057800     
 -0.601165776366135      -0.903107541576857        1.56184165455440     
 -0.531152416647639      -6.361690322360783E-002  0.738357686936073     
   1.01949356237219       0.240545493039623      -0.471893941749164     
 -0.260263911780091       0.783565254645704      -0.301200602472938     
  0.430229353348854       0.807215169403182      -0.635418362031143     
 -0.396486973724318      -0.324203897591840      -0.176634480476120     
  5.322198810253842E-002  0.217518043032195      -0.960858805843071     
 -0.143204206910610       0.431684130543394       0.402853932144026     
   1.84363549199665      -0.483158840927802       3.153640222337890E-002
  0.252023658747772       0.575013896726596       0.421994469008378     
  0.172112026825676       0.334328472361694      -0.422900516864058     
   1.63959868455310      -1.527744029057850E-002  0.191685761685613     
  0.197344811584904       6.780782644503117E-002 -0.839103063864278     
 -0.331380182511264      -0.536704427732518       0.780103556101910     
 -0.776583289268954       0.427678985539437       0.454016014400238     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.2617415773038       -45.6831570391066       -10.3571419583878     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.98706714381838        12.4329278216117        2.02027703001285     
**************************************************
     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
--------------------------------------------------
  4.290228137236567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66212113751069      -2.923369435256733E-002 -4.933205754043482E-002
  4.998675915461703E-002   8.00408128528996       9.689646869931674E-002
 -4.004574730580775E-002 -4.361671605506531E-002   7.70798552958458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91018156371138        2.65199937242228        6.07634525046523     
   2.19427189436544        2.43274125353246        5.89123343307461     
   5.90075111827307        6.54728819099878        6.12021172207519     
   5.70815590134385        2.73422513799499        2.23372193427153     
   2.09680918268916        6.57937735809993        5.91175273707872     
   1.93283473010665        2.39666460649407        1.95714289865779     
   6.09028333958973        6.82370017186561        2.25494815473748     
   2.08067882740490        6.33743968396905        2.10020227036847     
  0.221963720638703        4.52984228349427       0.354864105164173     
   4.02270173187785        4.62790355388433       0.268025933251364     
  0.154567984716698       0.606029291462206       0.130979190910735     
   3.95784268433748       0.494283012334224       0.339436078929424     
  0.167260477783614        4.48132925039135        4.15659897690616     
   4.03317779888189        4.62459428345196        4.13304664241532     
  0.160294011154954       0.499152454830889        4.10082124523393     
   3.97353702938615       0.659569049588317        3.93864890045702     
   7.56269545291141        4.90218166551418        5.96471981132440     
  0.446278222757264        2.56757691480554        7.71216842985723     
   5.96510002891288        4.23655966723545       0.380642407479220     
   4.25453780723526        4.70688175111107        6.03824501770771     
   3.65681453762248        2.61388261713413       0.244921345726409     
   2.00478940258578        4.98646754652812        7.72487777526549     
  0.365855213892448       0.156313173700172        6.00316518053154     
   7.43286090105955        6.39778453120190       0.620797541332451     
   5.77716162368930       0.805278099456744        7.57912714517106     
   3.54265503817571       0.396482965359912        6.06011620826251     
   4.43559804025519        6.51864786285806       0.604567205536259     
   2.09747872634076       0.375579838418852       0.561058342319571     
  0.383471239619588        4.11298644967676        2.24484407395697     
   7.59190829110826        2.44845292817397        4.58634388801145     
   5.94637275649139        4.80987740027713        3.80586109257679     
   3.84307015065804        4.57871648611847        2.24439381620071     
   4.16080645660812        2.57433734080016        4.16013392558325     
   2.17903478179450        4.24024860570034        4.29963670917644     
   7.41736397327695        1.01436111268467        2.08016686009441     
  0.391481763996943        6.59153347453921        3.96826984055137     
   5.86343466229117       0.275389966027959        4.27181944323585     
   4.30157229037734       0.704587914916986        2.22528151731925     
   3.74713943887916        6.60979019730156        3.96007287706675     
   2.05532127617885       0.774442503698360        3.73499501146286     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.751076995337     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.163303939294384      -0.116772683795743       0.496788353192383     
 -0.647013345123903       0.118001979611884      -6.322223749316382E-002
 -9.358923525534719E-002  0.386004625045963      -7.330263858299906E-002
  0.727383936440843       0.292591090593275      -0.465836261093607     
  0.296448120075035       -1.03390349594829      -0.277238272297516     
  0.748593773814711       0.280963712724479        1.17248035589341     
  -1.64596790374301      -0.364962299291322        1.71157540891061     
  0.549019828131104       0.426504256854603       0.598957400981300     
  -1.27441101766854       0.534994812946906      -0.948288911788855     
 -0.166440146381470      -0.180128605952420       0.642311042171002     
 -0.933747886353101       0.305594388172449        1.37470741964520     
   1.23199755557029       0.936768344498158       -1.32854686864421     
  0.216395388356186       0.451718690350659       0.260931433747791     
 -0.111541560437968      -3.761949946360244E-002 -0.671355750268146     
 -0.694310034805782        1.44798145115393      -8.325532464724665E-002
  7.049251790763819E-002  -1.91488250902274        2.93474298960482     
  0.387757615981222      -0.505803878625034       0.821081714417281     
  0.315924956595337      -0.820034467267630      -0.838483823053318     
 -0.273043573283036      -0.735092214346755      -1.351585545277066E-002
 -0.194517075094835      -0.209535099056011       0.465045106600294     
  0.258751984108746      -5.498208187586418E-002 -0.406547186145886     
  0.951798916835059      -0.248161817703751       0.416777805737004     
 -0.198879233664452       0.134212913944343       0.265617179475056     
   1.91308607086059        1.22550487509808       -1.35218739462346     
  0.931415848040749      -0.458377528383183      -0.139394602127917     
  0.509525735360178       0.220888947252681      -0.217543269808687     
 -0.881147709459908       0.724432012133987       -1.40510701299707     
  -1.42465271367021       -1.02959774321989       0.431865777010320     
 -0.232775601259575       0.747942208671757      -0.279126030072967     
  0.605095781406622       0.400265834349339      -0.882843907103335     
  0.337311088912665      -0.282861370890925       0.267870283243272     
 -0.600050301504031      -0.701590362351737       -1.04752366773472     
  0.624846639498157       0.150947489814647       0.465188438288095     
  -1.52350745658674       0.654456911191375       0.543227925570016     
  0.717896169568410      -0.906912079191322      -0.276503782023223     
  0.641675581344995      -0.544762814724150      -0.881338235186909     
  0.324889264042502       0.170228409152851       0.561312363454573     
 -0.241250423134831       0.448142451218717       -2.50054308341334     
 -0.239037095860703       1.697554215011437E-002  0.351065130334343     
 -0.820443198774789       6.988531938952301E-002  0.344348375546350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   48.0700553964746       -14.0193379403084        27.3311869753862     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.22261377198672       -1.65181035753097       0.414459490678470     
**************************************************
     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
--------------------------------------------------
  4.290228137236567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68473679365170      -1.929040588764672E-002 -4.861628466338358E-002
  4.983933341600649E-002   7.97240668934446       8.674743676926261E-002
 -4.012071599310424E-002 -4.369836986768668E-002   7.72241546523925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97426525407798        2.61021272241052        6.06600225444230     
   2.23821143719356        2.41399242209828        5.89011218595572     
   5.88302587979322        6.52623594170226        6.11699235448014     
   5.74822422730707        2.75018086572704        2.28878498786791     
   2.10250028894113        6.49836038678405        5.83240693432654     
   1.95641346504775        2.44641037331431        1.98848699096618     
   6.13553253866821        6.83328100536432        2.29348045075049     
   2.07006871410051        6.34884531143579        2.11795985217196     
  0.188626191959699        4.47375127248829       0.306766222373685     
   3.99400544130160        4.53672850161085       0.280451391916017     
  0.158967162987135       0.714438518803974       0.132892190847738     
   3.94597917260849       0.569884454245979       0.256373119968099     
  0.123456885586071        4.51575642604231        4.13234110257461     
   4.10516883709974        4.65848095633743        4.11908849376436     
  6.489888316329556E-002  0.561389605116415        4.09137229967397     
   3.96461029214334       0.574495400543804        3.94975803200513     
   7.51542581644986        4.76669434684841        5.94816195040002     
  0.573426557703536        2.44915990522591        7.56362357500437     
   5.93161863187026        4.14663823612507       0.432691782790867     
   4.22566455665076        4.73094662382715        6.10974202916110     
   3.60575014385365        2.49213530658304       0.172245477757358     
   2.02967250267876        4.94220878803389       0.116679935764771     
  0.355534153441220       0.181430507710148        6.00936052805075     
   7.63894417574341        6.30819381118211       0.619399609092092     
   5.89075718025894       0.846322619198507        7.53624331680499     
   3.69279945215708       0.395933438260807        5.91671946307017     
   4.38834677158985        6.48629263115679       0.548662523004397     
   2.02028233887210       0.261083422908629       0.544305437819174     
  0.370625938052493        4.15710072963530        2.25810228318300     
   7.61682256216865        2.39621998803735        4.54414081356808     
   6.00935995838814        4.74278485745005        3.77348642795665     
   3.90750156147532        4.47384107605013        2.18795345125179     
   4.21484101863773        2.54366373609387        4.16795012278907     
   2.15676301671617        4.19528048800484        4.33595007048712     
   7.53620505320258       0.911871477444985        2.07967663387052     
  0.446752580281015        6.49536819445448        3.91830021900881     
   5.81703336254802       0.275638053627776        4.38538246288519     
   4.35913408488499       0.872951352102042        2.00241655474847     
   3.66466518050765        6.57322536739594        4.00185353236675     
   1.94530733322968       0.871099929453619        3.81533309167436     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.995145019282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.570354832839884       8.879324618055001E-002  0.296523750828159     
 -0.616445825830606       1.836694946171997E-002 -0.931634568383304     
  0.292222501167612       0.365935301660105       0.964653887329688     
  0.997996914609003      -3.225278675429172E-002 -0.654460272491139     
 -0.318058102422611      -0.441195579733111        1.18403858907332     
  0.708316599088818      -2.140792552156889E-002  0.965549863126037     
  -1.12781496149503      -0.531005296093062      -0.636783681312228     
  0.373206837330456       0.102744947113566      -0.606124843854561     
 -0.754953490149675      -2.593099003199655E-002 -0.497767679580381     
  0.173839007722130       0.411082334665230       0.428050650577216     
  9.450049137852710E-002  -1.99470273808978       0.676351057345594     
  0.511449241179235      -0.449390286750992       -1.81280351477043     
   1.78743341761040      -0.689797041050510       0.483315856385818     
  -1.41958947350898       -1.34881914717588      -0.368383227727686     
  0.554328686263013       1.419312100765152E-002  0.463809308385483     
 -0.510272665271876      -1.148496031154749E-002  0.691043574775969     
  0.390138426360023       0.216940180172203       0.989707815873952     
 -0.659539568813314        1.26220932522689       0.768285894430171     
  0.323949542566036      -0.465774445201596      -0.469171848017495     
 -2.533184345506834E-002 -0.288791623089033      -0.737483340159004     
  0.273062500576472       0.877776321428962      -0.379487398328832     
   1.12599918954026      -0.283989440054571      -0.477788629832406     
 -0.115029761476600      -0.309283217232282      -0.294464894799612     
 -0.575353582155167        1.63582300924888      -0.157498289626952     
 -0.180279492390255      -0.676408983399705       0.101801063097963     
 -0.379369818473108      -0.372254261181687       0.580761954436255     
 -4.730494489044057E-002  0.975629836018561      -0.588059532882978     
  0.332575251239558       0.189672518815250      -1.048540055810934E-002
  4.236215604747274E-002 -4.220410425662928E-002 -0.781762186998238     
 -1.568441108251992E-002   1.17741056936885       -1.01219451560006     
  -1.12553040061407       0.608017458747845       0.410366633787508     
 -0.826808569542818      -0.268965339208144       0.232386090414483     
  0.468243803560082       0.245971478321907       0.328022379338910     
 -0.517244012848786        1.10154419672095       9.326633411933452E-002
 -0.286162852398810       6.389718329618491E-002 -0.110984902542023     
 -0.132650814570428       0.410280980698449      -0.328429180233133     
  0.704035395681757      -0.162791586785937      -0.713968970841774     
 -0.681287845765856       -1.04737079413861        2.33561644931023     
  0.695341267076461       6.265708307667631E-002 -0.393374983969876     
   1.03644748682344      -0.361577883572030      -3.622667225062116E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   43.0033574985023       -5.98507991528328        23.7402004419558     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.28323727649822       -2.44216485015778        3.83708975216259     
**************************************************
     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
--------------------------------------------------
  4.290228137236567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87868351148614      -0.137226481240796      -9.510551386583758E-002
  5.069456225514461E-002   7.91170864292237      -0.153207855215680     
 -4.042831918170126E-002 -4.403340271975976E-002   7.78162277403373     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02860320480202        2.51783905211546        5.82129953772022     
   2.22153655651655        2.35238698982875        5.76730121276289     
   6.46919020121682        6.56806156300487        5.68434562285223     
   6.25469862837375        2.38208438757083        1.99027697670777     
   2.40036469931410        6.30559066718432        5.75660692370106     
   2.26191693338997        2.35157796073045        2.00750430450094     
   6.33730395785539        6.45674635331740        1.84136515353397     
   2.21873442781265        6.33381677740249        1.88249587657291     
  0.210207001479871        4.56102580092169       4.408633256582305E-002
   4.20358998951463        4.52194711058755      -7.657213608234446E-002
  0.273107981875594       0.508713844435361       0.127289433543304     
   4.33515393626187       0.462825158669272      -3.855185477558516E-002
  0.176006880770957        4.51524009584161        3.89261706193508     
   4.21528360698673        4.34518287894044        3.84097506335900     
  0.249762861041211       0.506610219753774        4.03614984778985     
   4.19320880020620       0.417989194015979        3.93792860470094     
   7.77124405831307        4.38919677685923        5.71532251467130     
  0.748030685840519        2.43027654246136       0.103136082364699     
   6.23768877539746        4.11860221399279       0.188503478063964     
   4.68226393182340        4.60415008905961        5.77996028447321     
   3.89803170081737        2.51079606831397        7.44492119648698     
   2.15204169707694        4.97555035978408        7.43088394650386     
  0.502793289923698       0.457676004884726        5.93563279763629     
   7.82633359284667        6.26607325235027      -0.120460605251146     
   6.20469682930219       0.788988631389709        7.42718564195401     
   3.90163118855188       0.167051755704402        5.89983220093618     
   4.67806666827854        6.45201664478951       0.140512919843594     
   2.33731410905032       0.188851029566139       0.469361137481201     
  0.577941733121266        4.46305466811232        2.00123714355962     
  9.981736626463343E-002   2.41550962519629        4.07919223178165     
   6.19671829795805        4.51422614847280        3.40670163494441     
   3.90373685851198        4.19863503084906        1.90464645319224     
   4.31007275940409        2.41298428203808        4.16896763589896     
   2.29616503613589        4.16218411294676        4.11394322675837     
   7.72992250232177       0.450344905644828        1.93688706589860     
  0.443081969178556        6.50487633389686        3.84009204249140     
   6.10517611793235       0.135932500954373        4.15627590680473     
   4.59672670775480       0.745632187046504        1.94001610273583     
   3.99397233726785        6.42424138467624        3.52790294194427     
   2.23714428579045       0.609041865285362        3.62286535705595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.324425104045     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.869109085024142       0.382007864257265       0.365810587768654     
 -0.566375295717132      -5.512296007851872E-002  0.306959075881200     
  -1.38733760411426       -1.69841241908506       0.230981091317600     
 -0.222365634869357       0.729220379655229      -0.537875337869913     
 -0.305173450451564       0.772290325889390       -1.25178494142643     
  0.284644931299508       0.338697873620770      -0.537120724146063     
  -1.30644522462648      -0.544689859526669       0.486915882587876     
  0.764145487095061       0.122622965548964       0.166858654813150     
  0.901176485738628       -1.32949490751670      -0.728890342569954     
   1.14243681952169      -0.479947363643540       0.300221060153298     
   1.23519944290908        1.02097935244138      -0.372562812226046     
 -0.847573279322204       0.153165710105900        1.35250141500089     
   1.36995496490802      -0.945207884659972       0.597446198746215     
  0.363469873229793        1.33096615853662      -0.426385312261984     
  6.419888341701978E-002  9.111463935900181E-002 -0.518266297973637     
 -0.279544772692270      -0.134626991630629      -0.637205571206354     
  0.369330674147280      -4.706653585267588E-002  3.547494401057980E-002
 -0.421194837768348       0.512489270569685      -0.154210041654668     
 -0.483254200028192      -0.758573797074541       0.732328472088793     
  -1.05760520780261       0.453387943048681      -0.307118330107636     
 -2.805523789712891E-002 -0.183872102399279       0.105205495197029     
  0.475838416251757       -1.44719246009731        1.22543778324224     
  0.481597599239776      -0.625290569861300       0.540079411886492     
  7.069619467366271E-002   1.83272494143699       0.598205921994079     
 -7.053729440410617E-002 -0.442702494778153       5.322882429813811E-002
  0.290337641588041       0.272718307047392      -0.387392204543662     
 -0.254613851361283      -0.196937224079475      -0.386802245406064     
 -0.672648336216065       4.810986012397012E-002 -0.303358662669491     
 -8.238254038535822E-002 -4.366663464113811E-002 -0.435776201228224     
 -0.519592069039579       0.859168298760387      -0.455117229908318     
 -0.610459985303181      -6.425418444814487E-002  0.125492164899685     
 -0.232823473477668       0.102124249360369      -0.548524290539574     
  0.310892693086541      -0.416784686317890      -0.147411796623648     
 -0.702063234422743       0.385227535542132       0.684738475873633     
  0.772297352038593      -4.690170828826034E-002  0.251325738791197     
  0.137534711185150      -0.576536181128529      -0.211811030539010     
  0.547655877039279       0.830477185057005      -0.301588722912239     
 -0.283902304079922       0.114044730410007       4.219008321442739E-002
  0.114754009154337      -0.570697763795772       0.238763989242496     
 -0.238134626712655       0.264063471333354       0.217884835194880     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6052638178401       -36.2437273809389       -28.2897730685594     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9733198975916        2.68929530185450        21.9038208098013     
**************************************************
     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
--------------------------------------------------
  4.290228137236567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68104261234133       0.166781282969806       0.119338267809744     
  4.897949591832002E-002   7.86082164141694       0.116982202415868     
 -4.138968703831765E-002 -4.508049789581438E-002   7.96666638104064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36409704297660        3.33811652731781        7.06014269623917     
   3.37238869837887        2.79952452424017        6.70888804090757     
   7.07254377113219        7.11653328517473        7.04225270673524     
   7.29100108532082        3.11153288047675        3.14519995078458     
   3.37030091087183        6.77008386223192        6.69890597510428     
   3.46221769310432        2.75887220662790        2.61015076508261     
   7.50223942835301        7.09062920136469        3.04413741189328     
   3.50692731136733        6.64657869310709        2.87109445987737     
   1.56729388569086        4.95724017375900       0.871931582445292     
   5.32663855899037        5.01575121529084        1.00906696357563     
   1.48395276813997       0.969636558299344       0.667674607680317     
   5.39645446869283        1.17109279652631       0.760009403874947     
   1.57552966101284        4.83744729975719        4.85797445120688     
   5.42035232171823        5.09007470348161        4.94478159882475     
   1.59599895765817       0.910529838960059        4.81100334220197     
   5.44428462755325       0.990011681294338        4.75418708570253     
   1.19437155206598        5.18555847646864        6.88305958470194     
   1.69940186778395        2.99562069080055       0.544392886055939     
   7.32025943351359        4.54450652000281        1.18149982948871     
   5.55904053035066        5.27174564716486        6.95173629410965     
   5.22290771827737        3.11284237329876       0.415574437680464     
   3.46188450652694        5.32040979691140       0.733578412492274     
   2.05321231465379       0.811698930061189        6.71902500896466     
   1.13651763567282        6.82765193265089       0.916900619288024     
   7.24709125030090        1.39047613301297       0.356153430373028     
   5.04761841264965       0.602737669439926        6.71790315808066     
   5.61991778749831        6.83466282677875        1.38317952974041     
   3.44362755965972       0.856023420314466        1.07471316663517     
   1.73953870567062        4.70702379104819        2.80542400795729     
   1.35812965131033        2.87403298082944        4.97646109913481     
   7.40114593876168        5.30175335146478        4.73184434982625     
   5.16364437635371        4.55195603416603        2.85617221643355     
   5.51434398756859        2.92496110884656        5.20835484280673     
   3.44970197111688        4.89210899428596        5.24350770140131     
   1.10926155653771        1.19888681988332        2.48500468589603     
   1.90640900487836        6.84949952312871        4.50760460492068     
   7.33563081311480       0.852915740577393        4.92785024265587     
   5.59884049020675        1.31452126583401        2.78913873873484     
   5.29628465166722        6.93557270591707        4.48000356215678     
   3.50937501250485        1.12476008619869        4.30635473860006     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.577012652291     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.885056942744779       1.518135661023243E-002 -0.276511780263579     
   1.22846516396875       0.184678993326069      -0.193014376470872     
  0.807337997205458      -0.686300326228341      -0.105648669007559     
 -0.338853083625919       0.395560003432626      -0.399982391126666     
  0.534550168552555      -0.544554125528792        1.23872271071721     
 -0.231846366937867       0.271449043684661       0.197732763695327     
 -0.925967486496378       0.195281270539082      -0.191546404257927     
  0.759203055014328       0.914714888739551       -1.25566833074370     
 -0.980139498336945      -0.922272480711467      -0.515993592725425     
   1.77808662818389      -0.796434968027892       -1.24829939161906     
  0.388937637721060       5.790625770470265E-002  5.179504445215354E-002
 -0.713713142577680      -0.826121669945421       0.676881980299315     
  7.751513368308011E-003  0.925832215621831      -0.511790105663600     
 -6.890349546403465E-002  -1.71500062302127      -8.145233843083147E-002
  0.167696965398233       9.038826889941414E-003  -1.39535658888064     
  -1.42787045073434       0.732655107265258      -1.569606199885715E-002
  0.492904907019353      -0.327570818047553      -0.922949393451213     
   1.39064983807188      -0.490982250522060      -0.261924749337682     
 -0.469301802176714        1.08929499429015       0.202586997944413     
  0.405596811385789       0.623844292477164      -0.750424043777857     
  -1.24120181474482      -0.940154957642551       0.431120096218478     
 -0.491898857767567       0.109073955172825      -0.454033667406124     
  -1.45989182409763       0.176857370298577      -0.225150854854223     
  0.389548745109364        1.05542778363175       0.288793418144582     
  0.295670199569654      -0.925390629923873      -0.105477319737049     
  9.990925248747817E-002  0.426812332333819       0.210178229417890     
  0.562359463943571        1.27347209705945      -0.351926499262148     
  0.336663615950203      -0.157224864368486       0.161851499583525     
  0.295593975914975      -0.144046416068569       0.999133706161833     
  3.351879387530478E-002  0.173152971867606       0.282530248105564     
 -0.975890271523091      -0.648893166342486      -4.345498945500970E-002
 -0.527165018625761       0.155979641064729        1.48114288263856     
  0.297813081192564       0.537653906692170      -0.170514139327925     
  0.453054522184320      -0.716773841561215      -0.563075949676227     
  0.442442283857179      -0.344098555266444        1.41158136488510     
 -0.932707689448877       0.388989375801113       0.939473847471918     
  0.816970685036497      -0.372528115580219       0.400448353042034     
  0.813398082132733       0.730863287501703      -0.338887953327548     
 -3.953470483496228E-002 -3.420787291559879E-003  0.709590792499502     
  -1.10038042146910       0.103639100709824       0.778348879517905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.2347010738477        1.20676897842715       0.358386182604917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.4088010000200        5.66021754189728       -9.39678056710357     
**************************************************
     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
--------------------------------------------------
  4.290228137236567E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66245689654001       0.117040716642057       0.100120403716384     
  4.908704591091360E-002   7.86448684880974       0.100618496784143     
 -4.145622237022983E-002 -4.515296633191340E-002   7.97947306864391     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35972340199809        3.30297870909408        7.04668621191405     
   3.40856157893215        2.77975620928118        6.70673304336731     
   7.10918309260389        7.06122039970533        6.99323665404774     
   7.28122508343683        3.02235733708580        3.06175606802028     
   3.34553614629454        6.75624698642113        6.68388423682342     
   3.44914114497081        2.78543330313729        2.61261116632794     
   7.48236951720625        7.10062419811239        2.99664592446552     
   3.52363817075700        6.59508165480642        2.83192121719112     
   1.49097648026340        5.00348955603430       0.896331324258071     
   5.32227896426875        4.95073928611120        1.01254214326480     
   1.51134151205103        1.00473614351497       0.689593907827477     
   5.32643984202595        1.04398682372552       0.780610710457913     
   1.48460557405558        4.88123268788983        4.72075290441089     
   5.42825689838665        4.96527082760324        4.92670219991381     
   1.55610073016337       0.913429537353768        4.77832233345707     
   5.43012957782628       0.990872705575268        4.71741542549103     
   1.12590665651138        4.98962207979895        6.88425617465241     
   1.77401708909148        2.92778210077253       0.507230566279220     
   7.17753519196446        4.59607290242660        1.19373160438839     
   5.62833721626016        5.16351671757741        6.90896759258132     
   5.12478907696326        2.97855698529480       0.503420875734988     
   3.40898458782274        5.28985038509199       0.781762062105494     
   1.89648000919182       0.751014723096794        6.75000622646326     
   1.27888747463582        6.94645379983523       0.943727519979671     
   7.36988954925684        1.31926365941053       0.345338959966932     
   5.03272394308874       0.591902571552970        6.73653067122934     
   5.64514989181812        6.89412108555739        1.51353249851505     
   3.51177319083832       0.804956181931008        1.06853567680819     
   1.76620060877999        4.72641678093416        2.81282611715203     
   1.36883360356522        2.81789788474099        5.01473081262399     
   7.34803950020683        5.33143301921842        4.62780253648177     
   5.11040781332121        4.57457006543446        3.18334814101416     
   5.54027879099386        3.11304818533462        5.09764533799701     
   3.42721583505561        4.72999587974452        5.24742508508520     
   1.05385202613927        1.08796319230345        2.60605535263631     
   1.76948423425204        6.87990429416128        4.61462060423022     
   7.29156655473650       0.838443381015840        5.03690559318172     
   5.80183644696424        1.42346395430549        2.73560570464640     
   5.31833252200149        6.90158317687700        4.53772548627882     
   3.38888369284360        1.05151518784831        4.40369873708789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.470158535762     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.937064793986711       -1.05360134023069      -0.674201559324971     
  0.320719560820113      -3.124441665530360E-002 -0.519932468339545     
  0.826970098148503      -8.348815500799082E-002 -0.273312839116200     
  0.318795657909422        1.17438726111695       0.252418437411991     
  0.297289188693872      -0.401933487256714       0.429468637898080     
  0.124926028356484       4.416526931016929E-002  0.540030547417802     
 -0.967016335831263       9.446213206283129E-002  0.273723499058419     
  0.235048535953192        1.27480727245456       0.275073382218708     
 -0.430958168324963      -0.877657354191494      -0.936527310565768     
  0.695776304926726      -0.164249635834273      -0.367608091639363     
  0.572468181216601      -0.506893424152165      -0.139066517084864     
   1.62403513154797       2.980243503229871E-003  0.446356056271598     
   1.07848576141852      -0.561052785413598        1.65149433352363     
 -0.343279095686433       0.427736119191205        1.29893500317552     
 -0.566983915997047       8.081170253244488E-002 -0.510726351056042     
  -1.05062635965579       0.176586407695292       0.468549735273715     
  0.739825762980336        1.03601123395291      -0.281298606437382     
  0.576249694633061       0.709592644668460       0.891937705570271     
  0.854756676806512       0.596295298542640       0.374694156192102     
 -8.969665005320271E-002  0.806318246302648       0.478313962099239     
 -0.700005162537175       0.362610673372479       0.348438395026546     
  0.725750422294346      -5.117448300862137E-002 -0.542370231736831     
 -0.146197117342146      -4.067553572829617E-002 -0.407714992321607     
 -3.101919177156249E-002  -1.06416114811010      -0.112927783115948     
  -1.86078358038935      -0.477083598779658      -4.788678710229925E-002
 -4.600933535257025E-002  0.149048397496273       0.235222392997233     
 -0.300902236421407      -0.148310559639504       -1.45894246139251     
 -0.870482937692874      -0.253676916236925       0.793762890621413     
  0.167716895335907      -0.192914529124287      -0.105620356349794     
 -0.277553429626970        1.29144365134478      -0.200856011998522     
 -0.299591478790813      -0.828058708842152      -5.107245155542551E-002
 -0.961330508833879       0.103889769527742       -3.67549460820184     
  0.477573700484393       -2.32979773073555       0.876905811178449     
 -0.548762276713673       0.415267103506008      -0.236108665993424     
   1.33599541212491       0.606236155038936       0.639524462148919     
  0.343716346132329      -0.674549647465022       9.408627048439169E-003
  0.117126251647163      -0.155921786853622       0.129047015140834     
  -1.53384182705378      -0.823740968525851       7.120339869472792E-002
 -0.549337431975422       0.588171550149800       0.341389973874398     
   1.11426815381762       0.800784771088596      -0.264875423098888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.1709117162647       -13.6564032115148       -16.9492826923758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0855788539196        2.61698003073252       -6.87600888780148     
**************************************************
     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
--------------------------------------------------
  4.361690269022832E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.63712163227840       1.568589075332567E-002  6.943304853350638E-002
  4.916020326505232E-002   7.86714254392377       8.968634784648413E-002
 -4.150802813893242E-002 -4.520939173675654E-002   7.98944461724530     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31611781854403        3.16447404057507        6.99832326750698     
   3.50238629817107        2.71044876775810        6.67434132477712     
   7.22585376401335        6.95397343645839        6.91924539697006     
   7.28913003698649        2.92557988634607        2.97014536575982     
   3.31870267705779        6.69879148999218        6.68323933805108     
   3.43640524380793        2.80908452371183        2.63116514760388     
   7.39635330946151        7.10062419515540        2.91978093241868     
   3.56661876689674        6.54938533337915        2.79086678118704     
   1.42308743338567        4.92893192525357       0.849103521923612     
   5.35634899799480        4.84247567561615       0.932360958105849     
   1.59284855845813       0.988081121746983       0.716197202572561     
   5.33170171359621       0.815110963336656       0.830786972591295     
   1.47433641258875        4.89340892440453        4.75942188487921     
   5.36976590310080        4.78096402594964        4.94487871558766     
   1.46594734535958       0.959331108114772        4.73417279466972     
   5.30755182025310       0.986427632668551        4.72996185386452     
   1.22641977106445        5.08208085103946        6.81483703841259     
   1.90176929980881        2.96522203604319       0.667236108711067     
   7.29985295939849        4.78237171959048        1.28691972160501     
   5.63550952770835        5.19799215671748        6.99364512959454     
   4.89661135384259        2.87731891911997       0.680115438390415     
   3.47906272850725        5.18009601572715       0.617074749876996     
   1.69454686096171       0.714154678718755        6.71789268061182     
   1.39758311456603        6.85579833542424        1.04589306278165     
   7.17839187788720        1.09111720264677       0.477270978512694     
   4.90765616092698       0.613086498707315        6.85709981901577     
   5.63655710455263        6.82795330296012        1.22751944718640     
   3.33898373235111       0.636081743876625        1.23886126514958     
   1.86904273081098        4.69407781908401        2.76483772564210     
   1.23367724574553        2.98726517216784        4.95180301321523     
   7.17246979831401        5.01220256069161        4.49361197663840     
   4.86306569276556        4.59637292020444        2.69277824221819     
   5.75337224994268        2.76962203359465        5.18062746829289     
   3.42338222000190        4.63765285491416        5.17327145535931     
   1.36704962927088        1.20017231182282        2.87726740266457     
   1.68206407484915        6.78965274254837        4.73109522780688     
   7.19107548538211       0.741897362936182        5.15398553366176     
   5.62404768701195        1.23388346852151        2.78419700530101     
   5.13488896959913        6.84037014942730        4.72602045558048     
   3.51913523126781        1.24103147438967        4.52956176269333     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.702320904180     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.590346174924749E-002 -0.709135288898256      -0.258738963053719     
 -0.595019474291399      -0.136965121670156       0.801565018000895     
 -0.124685706670154       0.254181855076841       0.133455328846482     
 -0.124274731172985       0.907211294144962       0.279823868894345     
  0.815192175849859      -0.189896043927355       0.671690632254307     
 -0.508002100275066      -0.352042275059767       2.473044737502937E-002
 -0.216606373310917      -0.741516009737312       7.611145710056597E-002
 -0.811972288037866       0.679451198232715      -0.131716665472420     
   3.22139207249654       0.223816898848984       0.188292651483561     
 -0.348809902357325       0.891664509274171       -1.27355445170833     
 -0.925324383416098      -0.731117755243271       0.767477247868296     
  -1.47847493557125        1.10628384651223      -0.406422796985519     
  3.408702117349205E-002 -0.667794228759356       0.139806655247435     
 -0.172381741907781       0.563861009518903      -0.388913374524176     
  0.777943239872220       0.291633587612907        1.62428701308406     
  0.690257014852764       -2.04862369833752        1.41930345251283     
 -0.635162614721992      -0.133639135035053      -0.345480273356536     
  -1.14729506191311      -0.574134340084026      -0.729489893396405     
  -1.49865145296801       -1.36373294005417       8.435293390716320E-003
  0.156038497515318       -1.01623829107728      -0.995124800956825     
   1.14486669420767      -0.363627321014920      -0.754292354655978     
 -0.574757679643614       0.340776216200669      -0.644427686817002     
  0.463125079639790       0.273578419029425       0.170645035178329     
 -0.712930547097401       0.360681905844164      -0.168302756011101     
   1.39656865276915       0.842352450422790       1.877028382411181E-002
  1.439483775361377E-002  0.121669664575462      -0.105510183021081     
  0.310124521002095      -8.672613740869321E-002  0.253148886265672     
   1.39801748505175       0.325002139540176      -0.500192708374044     
 -0.466994967864204       0.121294538495841        1.05652007443996     
 -0.224713423048195      -0.776140152182571       0.270517373031783     
  0.424446942468133       0.204242286402065      -0.184885637421256     
   1.35998405077936      -0.137074381332628        2.53010715991975     
  -1.04945519153419        2.43613873025680      -7.177568117996935E-002
  0.637973084276784       0.170384557859490      -0.209427272446579     
  -1.18480632934415      -6.870928779279786E-002  -1.37742817087277     
  0.263753189836391       0.696396509723819      -0.620112896225239     
  0.631358046330551      -0.310569594592318       -1.22949600938706     
  0.624582073870652      -9.654730548132279E-002  0.217403997538140     
 -3.843734543957102E-002 -0.384710897937170      -0.626771826281199     
  -1.64082999661226       9.569641980373628E-002  0.347581178340208     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7330000318340       -10.0916249136936       -22.9697905867884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.37994295912395       0.899421773882384       -2.72529705291635     
**************************************************
     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
--------------------------------------------------
  4.361690269022832E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76601812154284      -0.383787013407961       7.545867879998724E-002
  4.932967697287639E-002   7.88183100596837       7.479692355176576E-002
 -4.058425130968334E-002 -4.420323966396381E-002   7.81163651249108     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42408195291097        2.44733451484384        6.81082614321406     
   3.51996475414887        2.60564881633655        6.66270185822158     
   7.49031491144066        6.43920173572767        6.76686756936143     
   7.40229988976719        2.73520774269454        3.03234077822331     
   3.68608675801779        6.54334245271724        6.52211469786777     
   3.59570404385655        2.61746378577502        2.71823917758234     
   7.34813622443012        6.60596663085115        2.80508289242694     
   3.53824317400957        6.56285108020022        2.62968241467351     
   1.64319943199664        4.77091791709675       0.820563918578896     
   5.46593013099791        4.65755956312463       0.929764437673911     
   1.70866138812159       0.753117045744647       0.715362307235619     
   5.52088913896084       0.629696756823681       0.676355772320075     
   1.69342272700759        4.63757517509991        4.64471555395856     
   5.62229763065802        4.65756837362695        4.77523790417325     
   1.65995846630773       0.780163511777403        4.44081328254237     
   5.59435314025605       0.775336094056593        4.57664851865720     
   1.38532790769886        5.11457794094086        6.65565102094820     
   1.86499824020095        2.79658425976469       0.400463033891808     
   7.47595885658212        4.27169945772203        1.09850046907896     
   5.75801457367526        4.82837786851064        6.59893627599911     
   5.29538184905414        2.68976292594791       0.660260901581959     
   3.68767369142780        5.02374630591987       0.601304456454059     
   1.97705585085089       0.461440296722160        6.61457065608685     
   1.35609671408636        6.72060470699005        1.15096525926285     
   7.47503571623508       0.525951473601847       0.278394532630166     
   5.02848683354069       0.516377354912578        6.57586524276205     
   5.60438966588153        6.56773834474850       0.941545700307347     
   3.62332114097052       0.506694039891491       0.983902549484048     
   2.02456250043596        4.41021543114997        2.64913874635079     
   1.37316534017762        2.70529405568444        4.86421864781127     
   7.53175215810916        4.75485984640764        4.54717230992163     
   5.23225554856209        4.38975602976955        2.84333090374219     
   5.80992002547118        2.65361792188161        5.04191781650632     
   3.56425422799809        4.29146077098112        4.88044854700327     
   1.48800121419484        1.12132528844074        2.61114723595658     
   1.95354916939479        6.73475156061093        4.46941349676183     
   7.49271747230718       0.142964056226416        4.77506086725273     
   5.89745293201236       0.968856423735596        2.52913085073672     
   5.30261221285981        6.54047321922189        4.33735925915654     
   3.64750856820819        1.27031251483061        4.31293461195853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.265056336990     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.355109517081855        1.04878605046632       0.378907809786113     
  0.541284658078968      -0.486811602592523      -0.744958659461867     
  0.787703685929177      -0.593337414174931      -0.340065165371296     
  0.242695836988142      -0.260623880415551       -1.12668398928976     
 -0.746564342537281      -0.188689075891902      -0.103996079044757     
  0.266703394531902        1.84096381755190       -2.46652737352944     
  0.431760186183499       0.148259495391572       6.883116982752902E-003
 -5.796826732912800E-003 -0.474286334980477       9.774832817938665E-002
  0.491917081547799       0.194493039075131      -0.947547690596722     
   1.54421660769252       -1.04062993755199       -1.31537688814036     
 -0.224536312158218       0.426774029648371      -0.374049118429347     
 -0.314218657656995       0.789860454099740       1.889335367933975E-002
  0.195196487214013        1.56679936899152       0.516984040365499     
  -1.17956743950203       -1.41979530968759       -1.64982657616886     
  0.239134333510114       9.102852525070597E-002   2.53787773592783     
 -0.924132237945275       -1.24322395918031       0.637603885256364     
  0.281505889650928      -0.823897666421628      -0.118847419710894     
 -0.410273000840202       0.135246682359272       0.354999340920605     
 -0.720436760272019      -0.159817000706694       0.349157419434939     
 -0.298144102478408       0.116938874560844        1.59449367826133     
 -4.735448708289984E-002 -0.345358418930673      -0.668291571414910     
  -1.98538011932617      -0.430277359496293      -0.438151833993926     
 -0.230228072685575       1.616840599933759E-002 -0.690973999237914     
  0.594028227081974      -0.163677399001343      -0.400417314726430     
  5.333404684776701E-002  0.564370871764049       0.510770143993693     
   1.10823014870171       0.178445683111281      -0.734415391303519     
   1.24214333758611       0.375724448110607       0.525411167914534     
 -0.713269246676370       1.720158520799978E-002  0.654863942964024     
 -0.875881948679157       0.139241346022481        1.25981278377289     
 -0.737200870349956       0.483653547688747       0.135402971101835     
 -9.105771776361080E-002 -8.375582009691695E-003 -0.678407410690060     
  0.986651259311212       0.229377060231699      -0.158260685995778     
  0.682399049107769      -0.346125644914499      -0.409689213593245     
  0.480842872039194       0.708148057654913       0.863165661539279     
 -0.858280762009216       0.330723800509116      -0.734442748628654     
  0.525539131841647      -0.530974435040181      -0.509092140041784     
 -0.670479360869892       0.642396981049791       4.136546427702914E-003
  0.328656856263110      -0.442056199044302        1.84101659282253     
 -0.165136355262586        1.61717299920396       0.408546334778858     
 -0.170789662530222       -2.70472200621638        1.91572207947776     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.83279486893560       -13.3979401194649        12.8803841743203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   39.7324115717979       -9.42498132249140       0.312307936106034     
**************************************************
     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
--------------------------------------------------
  4.361690269022832E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68804269301947      -7.112807663492225E-002  1.802052361554751E-002
  4.819248129067178E-002   7.93357227832639       0.358450957314390     
 -4.119175838065976E-002 -4.486491949774313E-002   7.92856917144994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.149223250184381        2.92327112960452        6.57076646066349     
   3.97124676947141        2.94164555997595        6.75090982372511     
  0.203506402010804        6.69157366468462        6.73136090604957     
  0.142888305150617        2.38958144543438        2.59408226823576     
   4.06870717940777        6.99025534270288        7.28428517264398     
   3.87600308003078        3.12558081882635        2.88809963628745     
  0.165114456641369        6.62047121650296        2.59714905470057     
   4.03983772482047        6.89206483511501        3.22661385161398     
   2.11530029338855        4.76111199254647       0.876662141032679     
   6.07465189428508        4.81721934413212       0.770810755546685     
   2.10669031512625       0.904953337113646       0.583225535408599     
   5.93284878644935       0.892081174826509       0.662183966152916     
   2.05541455959032        4.84851305681943        4.86473604207066     
   5.87315549687759        4.81491073862484        4.75095814063929     
   1.90890485094087       0.871728167410312        4.65036758293788     
   5.88736968105558       0.793276320628200        4.70111391146154     
   1.86948807286549        4.69098793839149        6.76636476092708     
   2.36545150609383        2.86430147036519        1.09997106208079     
  0.312924912290076        4.63684298553542        1.06212313892141     
   6.32365817665235        4.44743301572252        6.73001400429395     
   5.81394226163744        2.92701658536179        1.00895637580432     
   4.13206015984325        5.07498384702672       0.387538822183062     
   2.39556988122306        1.03021801808735        6.62454162778625     
   1.85984407586241        6.89065104347096       0.682322723264553     
  0.198674698308686        1.26534097853420       0.310337194126898     
   5.47521071991657        1.14508277263403        6.73912702233193     
   6.31651463667059        6.79453280463054       0.766441395189645     
   3.96615344277725       0.645046503080516       0.949686709800151     
   2.48315223128488        5.15113839987572        2.83697040732631     
   1.78679349907058        2.88625555637312        4.51129236489128     
  0.150242707376942        5.20593210707387        4.56111248381078     
   5.56933527160158        5.18649740982477        2.78757035199241     
   6.15016079112366        2.73185456659809        4.21666256935976     
   3.95964656452826        4.47237238490719        5.01180631287270     
   1.63134091322050       0.667910947438469        2.71236385096171     
   2.41110744535663        6.77341362153177        5.14327373398111     
  9.913946438058747E-002  0.849555679367302        5.07174445447280     
   6.26287266826648       0.401668845224338        2.75581683601078     
   5.68306906197450        6.66415074071044        5.45508134502285     
   3.95217281627040        1.15791252373661        4.35397313862486     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.833659698917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.613321553521675       -1.13231349831572      -0.520187778317585     
 -0.143466248650745      -0.340192163749224       0.634348681508032     
  0.118893108601972      -0.259751462978253      -0.152889787651217     
 -0.560164627252039        1.71834008781807       0.150661672180901     
 -0.686802067567205       0.783357899095174       -1.95427250467087     
   1.34422785216653      -0.550470399914472       0.197949532998957     
  0.873741883180841       0.380818147565304        1.00554470014712     
 -0.375524799470241        1.12503771647296       0.295297601287386     
   1.89565319032247        1.21961774283910      -0.756261204838091     
  -1.36568113035093      -0.395748539614160       0.154916622887821     
 -0.885008451864424       6.605657053641696E-002  0.934876068007478     
  0.210453645139030       0.249115112339877       0.970247453558238     
  7.671494087991704E-002  0.352744477083231      -0.912638032661716     
   1.14633433583567      -0.270170372408767       0.324301667209665     
   2.33257500426462       0.254505395144527       0.529743022876991     
 -0.670826159493194       0.445924436245167      -0.201274864120389     
 -0.557132573896024      -0.641881208031439       0.607889378079467     
 -6.269097476755993E-002 -2.088165573885018E-002  -1.14878699960585     
  -1.68059127991080      -0.179690492432093       0.752286107781500     
 -0.962740522256735       0.548715664304590      -3.623636502762863E-002
 -0.557539990900578       -1.11881371455234      -0.138935419438446     
 -0.200332421070550       -1.36943792923168        1.05097802321921     
 -0.130178028139466       0.437007277208963      -0.130312592815056     
  0.106644728496851      -0.512599597915953       0.118238904436572     
 -0.302505537886886      -0.402560000178533       0.401426932582484     
  0.617819420440842      -6.268192512597731E-002  -1.01274637285736     
 -0.227738492397206       0.391051874805037      -0.928844810564722     
  0.864375302558589      -0.479442519763070       0.619816172749924     
 -0.588531408590652      -0.172103063616650      -0.115819681450157     
 -6.811899141012820E-002 -3.436866219588757E-003 -5.255043095075622E-002
 -0.374387071397645      -0.175155989518327       0.135512918538161     
  0.633200140459612      -0.346889651491002       0.326266972177905     
 -0.359642284511835       0.821226742328181       0.849606427259412     
  0.787904580620390       0.166209500317476      -0.403035284388535     
  0.500311271394994      -0.893639481183484      -0.678670757459740     
 -0.531405755575530       0.672930911072389       0.224129924843521     
 -0.595129026994089      -0.846457238984740       2.099543924531884E-003
 -0.264351817964097       0.125051119876428      -0.547439176705170     
 -9.238116431732750E-002   1.05071376258986      -0.563319017430555     
  0.130092454454722      -0.640564413560504      -4.483813594901880E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.30282402643272       -23.9564420800413       -16.1732249535171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.43877731088940       -19.6404228672885      -0.724621389243458     
**************************************************
     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
--------------------------------------------------
  4.361690269022832E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82398765413344      -6.290453517159204E-002  0.177078771060879     
  4.755888899317736E-002   7.73917464682877       0.243599659336335     
 -4.091708001288852E-002 -4.456574744649634E-002   7.87569921581726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.266721302026429        2.84254459294742        6.49050473908329     
   4.19237446962714        2.79291211902436        6.46962853969622     
  0.265132994473652        6.67814985854876        6.34959280683696     
  0.245660186934815        2.63225830212261        2.68493424102001     
   4.25125533041542        6.77672522518307        6.99158803711476     
   4.21346501991688        2.80697619963639        2.65276007613039     
  0.411463275571671        6.65736607736817        2.42974581077904     
   4.25004409458135        6.62017988415506        2.89669193643256     
   2.26526530573591        4.65759252661485       0.691234914951808     
   6.19182218508878        4.74926999428903       0.876502766022134     
   2.26373706390770       0.936898613622035       0.623986359198938     
   6.18245408434355       0.893219395307815       0.686699461358362     
   2.39915226675603        4.75697583087477        4.71580783872888     
   6.24447248008106        4.70188496071699        4.84070141967051     
   2.31537013901511       0.868098535852633        4.57437634306100     
   6.15850625998933       0.772778439299190        4.69521518612188     
   2.09552679398304        4.65679649286381        6.59995245318502     
   2.19158113514888        2.80335930763434       0.738353956562927     
  0.365818793686111        4.67714197509988        1.06850905817706     
   6.63812207844328        4.60750344503772        6.65402065596669     
   6.16222840323119        2.83693579438876       0.940625757101188     
   4.33475485259791        4.63805205770546       0.333790451352520     
   2.70224091769092       0.915383068536752        6.54691542024306     
   2.17611029246384        6.67889095326168       0.709296175677798     
  0.329577622251177       0.883809871457298       0.384469619462508     
   5.91068276369239       0.857624277052303        6.58291127287056     
   6.35570761848662        6.67531569121464       0.632054563421670     
   4.25529660984822       0.683689477048735        1.00725966318426     
   2.76758495154249        4.82034722664437        2.68446073136249     
   2.58122165756618        2.71156170191054        4.56027560056215     
  0.320832048641284        4.43917018152690        4.40241599948319     
   5.85913441563163        4.76438172004470        2.81794259198669     
   5.67432870637752        2.71229855513215        4.70739295455495     
   4.22256280784196        5.01086927141770        4.95033157820585     
   2.00369939109469       0.652777952312889        2.66142146763635     
   1.87166948191941        6.68641202913497        4.84039821198857     
  0.353730508039080        1.21101805112591        4.76949886747286     
   6.40084444025959       0.838380356624733        2.70989613095101     
   6.69867503981576        6.62090129362491        4.78290071405100     
   4.30526272509425       0.285535504315850        4.48764546606121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.894539923174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.525063129593557      -0.129483408314462       0.531433672069374     
 -0.228808432538053       0.416950738069266       0.920537178933398     
  0.378100761627069      -9.000002830004682E-002   2.39974942744863     
  0.130788325982144       0.477791729611338      -0.405152625023572     
 -0.391051710255175      -0.421063281007439      -0.826484249786733     
  0.588473425181988       0.352666443056344      -0.159685617831932     
 -0.290922578919812      -1.710513889067445E-002  0.929418354728671     
  0.353907766804287       1.386599415212072E-002  0.150041474033923     
  0.937635630691925       0.847845312028765       0.230025037309586     
   1.00259113757726      -0.484879339127685       -1.08009460189939     
  0.248240314712673       -1.10185877188000       0.117587485220045     
  0.375531710442046      -0.371312372552132       0.679506909820248     
  -1.23676468315193      -0.123513438130959      -0.568113016698417     
 -0.812524608353155      -5.759257846954011E-002  -2.17153828332396     
 -8.392871291023693E-002  -1.44916801795070       0.244543858872914     
  0.221749673750627       0.363705054276984      -0.897333629862071     
 -0.753208093712068      -0.403796212490753       0.457676044886634     
  0.622476167707952      -0.523728170246739       0.390896102244952     
 -0.748220750946470      -3.529593231834542E-002  7.292654807008717E-002
 -0.723418791514621      -0.190297845196783        1.48131527622358     
 -3.944937636180235E-002 -0.962159102553498      -0.333686518585366     
 -0.875864958804070       0.478277908836191       0.308193787902283     
 -0.554572268688248       8.002950274117547E-002  6.907143990735681E-002
  0.833059735406435      -0.179810247935945      -0.196625849840573     
 -0.355701706931462       0.593098894235188      -0.416631856518371     
 -3.492004013125584E-002  0.298571693273126       0.330098491690088     
 -0.492471010967253      -0.370125165825452        1.02211291024707     
 -0.431745196775543       0.841221602786012      -0.445218367020636     
 -0.733352162286239      -0.389943215467206      -7.712399638363977E-002
  0.456920293725630        1.22380448588429      -0.405554420115926     
  0.696629283476072      -0.662814170037878      -0.542421805790502     
  8.907627846034516E-003  0.191391310448253      -3.840810614970412E-003
  0.923870209597164       0.365441699411253      -0.642006488990698     
  0.960121053343842       8.131791538663563E-002  0.856657966315955     
  0.126573190635985        1.04034777563197      -0.772337539436817     
   1.47244494358905      -0.268135638525357       -1.03197795121298     
 -0.593396550240757       0.421770526019434       0.306194038675822     
  0.127264653718200      -0.179589932689475      -4.437844924125858E-002
 -0.780220019502268      -0.209539925985447      -0.383874229075526     
 -0.826007726747161       0.536775819395907      -8.402528069201766E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.77419918301218       -7.52305924707130        1.70083213217930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.72911218708596       -18.6660807181461       -16.0253518978049     
**************************************************
     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
--------------------------------------------------
  4.361690269022832E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80915192542214      -6.175332639130357E-002  0.142903027559389     
  4.779248438334702E-002   7.75251251855699       0.214631669368693     
 -4.099645732216652E-002 -4.465220300775878E-002   7.89097772083764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.251152554697554        2.83775767634382        6.51466680762732     
   4.16097293051250        2.77162697580479        6.43841401541405     
  0.219301259441556        6.69834147337217        6.32487553351343     
  0.219575170173855        2.69028350906625        2.72242221650684     
   4.25821344789407        6.79531525127291        6.97683587295843     
   4.20490385836784        2.82506566390832        2.59081285660153     
  0.416775436165917        6.66467522608135        2.38108734265454     
   4.23089886169730        6.64864210998708        2.81795300967272     
   2.34458582337196        4.64647077345681       0.683237644436285     
   6.21775198821776        4.70925292271440       0.842431298053955     
   2.17675234166304       0.852368429275437       0.665067030248864     
   6.20744713781962       0.911508907957694       0.761000149344546     
   2.32015643056820        4.70661040158061        4.71901412213668     
   6.21731412650365        4.70391875237065        4.69639618479567     
   2.32846976953761       0.813535065431146        4.57805850537491     
   6.12923835652300       0.686794212507618        4.64822256220532     
   2.11815275078420        4.65340678277315        6.65805980986207     
   2.32917554457190        2.77077475115007       0.790592814344939     
  0.386867823179410        4.70212172949586        1.14864978403542     
   6.61940065218213        4.76568300641183        6.73812032317231     
   6.26859724433930        2.76500799586938       0.883841611762898     
   4.35115108492063        4.63274673357758       0.508282344928061     
   2.56565178527145       0.990868905879437        6.57100605989219     
   2.36704552843778        6.67427209742259       0.701395290937064     
  0.275227794594139        1.09096581269270       0.293981831610952     
   5.93921777580453       0.956447924467745        6.69401446592748     
   6.25100078762511        6.72461663026964       0.738269660660612     
   4.22335385522023       0.672947738245350       0.905402521546541     
   2.71838607415843        4.82401404462943        2.67646992252521     
   2.65579853168162        2.84868003036504        4.65820831800507     
  0.384867297680595        4.29630379304208        4.29299842649423     
   5.87214564658240        4.66396863039729        2.81145956982482     
   5.82790496767155        2.75508135651349        4.61323252402744     
   4.29205169950318        5.10321751143543        4.96831593079557     
   2.15558840867543       0.780327538516777        2.61832457320657     
   1.91660858398089        6.65984369152691        4.66251445913239     
  0.337323260662015        1.27750534199402        4.75779353165917     
   6.38627207956982       0.790957354833007        2.74985755806683     
   6.57777556533770        6.64671548311823        4.63214745959349     
   4.20679301395542       0.339800511206211        4.44538765208787     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.018548900967     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.177748643622028       0.140010609681812       0.478915109737817     
  0.431525985377935       0.560203761288312        1.11106654077328     
  0.754716842777097       2.176260624711143E-002   1.16373644225067     
  0.274792017776244      -2.685262892307045E-002  -1.06098050020580     
 -0.186287381545437      -0.363035229267334      -0.357202316742304     
  4.266849425334717E-002  4.765186900054533E-002 -0.106652366425654     
  7.841714476724199E-002  6.299832247497579E-002   1.09985527275703     
  0.211806255306952      -0.489565628110637      -2.563604264512782E-002
  3.696330357189052E-002  0.744512708035380        1.11472357473120     
  0.723591137100770      -0.370972045993294      -0.313291460512437     
   1.51026641640151       0.709398096662540      -0.778694426693196     
 -0.767518964837296      -0.677891577810537      -0.451716261358177     
  0.435740015768963        1.08542663378816       -1.11057637511535     
 -0.338152426130887      -0.281150559420195       3.712963643664799E-002
 -0.449922617024656       0.506196964284055      -0.119283216237429     
  0.288794701384808        2.54211724754664       9.280006680964986E-002
 -0.697061838755500      -2.521020293460164E-002 -0.284476958392606     
 -2.073431098828305E-002 -0.311936093225667       0.182366002143551     
 -0.281983221686185       9.850726701802941E-002 -0.685301215440148     
 -0.248666446636680      -0.423509062618165      -0.522639678577780     
 -0.548314157211361       0.696646508566682      -3.664465913189669E-002
 -0.718679909461721       0.262538736852153      -0.714821852028925     
 -0.286253435863077      -0.610449697766218      -0.255651817095469     
 -0.672443517534552      -0.233320576633059      -5.518283642778678E-002
  0.991978299114013       -1.28868887321690       0.222478670737161     
 -0.215747088942701      -0.346363725582015       -1.31017821395515     
  0.432050672480474      -0.842340019989448       0.615434224298068     
 -3.530869559625811E-002  0.837697734655231       0.259972779344792     
 -0.236406062363068      -0.322108409527741       0.325623927400174     
  0.145729753722269      -0.867056744904171      -0.901040854152137     
 -0.451301760168621       0.996568494117415       0.996607185241738     
  7.783091843705997E-002  0.566579343972349      -0.600701880632412     
 -0.254127105514225      -0.528930179238935       0.256782328228346     
  8.546897511543021E-002 -0.275773376167103       0.843191017398443     
 -0.682072669966391       0.235017594529789       0.212803133726176     
 -0.309774910468055      -0.454265519147758       0.195533376078518     
  6.859952984848071E-002 -0.813913120834008       0.246981755348619     
  9.875781743872973E-002 -0.155500377822140      -0.661023815909376     
  0.466612754489877       -1.20246111259322       0.320096108295229     
  6.083472913097406E-002  0.785468266943346       0.595525891476728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.7319936344434      -0.234566381520537       -12.7929629213371     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0549933098473       -13.1757329130613       -4.33432795732350     
**************************************************
     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
--------------------------------------------------
  4.387827216736582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77908413690091      -5.637753584010941E-002  9.847929467832173E-002
  4.823898741058291E-002   7.77924432394229       0.160773738518091     
 -4.102287613029094E-002 -4.468097764002599E-002   7.89606279988759     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.243804653919168        2.84247445451225        6.53257315973077     
   4.13151459537678        2.77067709269516        6.41234266602873     
  0.192911317669787        6.74048337576547        6.30196702589989     
  0.208889696336087        2.75260974353995        2.71153155490865     
   4.23941297074996        6.82251402600573        6.91741405626682     
   4.19062596921063        2.84832550247463        2.50768454224439     
  0.421135680614907        6.66862158332057        2.33513247921213     
   4.20449928496779        6.67498487170325        2.70720441575386     
   2.41772467680175        4.68212617088662       0.709490391683478     
   6.26143682872120        4.67533874352820       0.766600490928240     
   2.17229474028324       0.813650352176519       0.640697079666560     
   6.18250179536859       0.898860015924712       0.780256789694120     
   2.25902645355643        4.72023701950408        4.64669353924150     
   6.15116580199789        4.69148237240869        4.53249796576438     
   2.28495760700008       0.782674306382593        4.56355234624969     
   6.10285843776153       0.738140530010979        4.57650553793620     
   1.99746262254470        4.60132914067685        6.64180203014720     
   2.46622625624919        2.72492320758667       0.829651631687116     
  0.373454178801785        4.73579970333824        1.09833572013999     
   6.53267164324817        4.81663361149735        6.72773363763039     
   6.24323135309205        2.81594892685601       0.807213531870196     
   4.26366646707070        4.69534419638185       0.514041182492020     
   2.39543111314159       0.939402493638618        6.53258436115556     
   2.42383623454904        6.64871253944798       0.680681941143217     
  0.360575368038753        1.07667194382447       0.274203898229980     
   5.90610993218792       0.969621048436289        6.55250781183224     
   6.20307743315792        6.63516715977831       0.929942717014731     
   4.19963111995534       0.808179378739138       0.862697677406496     
   2.57967651751092        4.74399436230645        2.70814301382834     
   2.74781572609293        2.81844285274362        4.55968243809096     
  0.397280537079127        4.35282326162830        4.35623322777142     
   5.89756103690528        4.67114161255474        2.67050342878097     
   5.94702808447044        2.74037600959431        4.56054707624199     
   4.36798694501749        5.15398980981199        5.10524444066092     
   2.15079304563152       0.917306352390242        2.58119059440374     
   1.94750302511323        6.60883178819341        4.49549409011712     
  0.310265000244381        1.18272447278039        4.77514168174865     
   6.38207473498964       0.726357764217031        2.65637934531002     
   6.50683331127455        6.51050510601026        4.49356474871339     
   4.15781922948223       0.530274946356308        4.48473423552767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.665276679065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.211282197799292E-002  0.443287513677179       2.409708349619183E-002
  0.152540424174098       0.453191567796440       0.701368348617914     
  0.749399085614342      -0.431340946842387       0.194420484673913     
  0.692479796382281      -3.234122786259592E-002 -0.534301263818185     
  5.637198400276300E-002 -0.486499468772878      -0.452680006852284     
 -0.403380757392971      -0.595901540865979       0.228401914249576     
  5.150217554069633E-002  8.986334909344118E-002   1.52284627306814     
  0.233747160523791      -0.271331184617413       0.584241739966317     
  -1.66323949300817      -9.389488512289931E-002  9.959836844407624E-005
 -0.808456556184497       0.613887208247759      -0.156745114859190     
   1.76608752268276        1.42619337871433      -0.610546135456823     
 -0.118453717216468      -0.371913692296319       -1.56554253547966     
   1.48437302375413       2.714493327880456E-002  0.113512227579479     
  0.608498987758904      -0.143163889198672        1.62316843381363     
 -0.235964602250835       0.824542564114643      -0.611886566496008     
  0.160788579412825       0.615977414377264      -0.233442798736023     
 -0.162082115478898       0.106675218495976      -0.219098059147803     
 -0.706449105444351       0.660200923940677      -0.544103321639277     
  0.553862214908955      -0.368496242887130      -0.509536735794801     
  0.228966376144510      -0.215285236820719      -0.684964841777379     
 -0.103316163330428      -0.932843432137003      -0.427630714700706     
  0.878768519863209       0.202844810085267      -0.651860403039134     
  0.453225182618881      -0.500486990143574       7.087192951559114E-002
 -0.503721102053491       0.241008403608976       0.145542839140366     
 -0.923976692028344       -1.27942552970766       0.640363855491477     
 -2.275829807569266E-002 -0.937164275589346       0.503589514382918     
  7.113637931278237E-002  0.798920197689783      -0.751997932506987     
  0.602046781108193      -0.374543612979680       0.246968255890181     
  0.624026857413533       0.237510889309114      -0.237172624033534     
 -0.519623712224895      -0.102988368856802      -6.728243918399401E-002
 -0.980387633036388      -4.652944556414892E-002  6.658079318352471E-002
 -0.514720125614774       0.198141796219350       0.291487801449985     
 -0.611674578937377      -0.395103769775362       0.138139100579289     
  -1.17649273597706      -0.741782204132341      -0.564512981462229     
 -0.807821093754177      -0.517378392373716       0.684667691739098     
 -0.538038403075051       0.635041994085541       0.721246983056900     
  0.126882083049995      -0.505462064813153      -0.216256270622088     
 -1.889530984781775E-002  0.176372651932846       0.238554312739012     
  0.586990028724431        2.01808845495117       0.495077812037607     
  0.664216342062104      -0.426696650505216      -0.201385544436931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3655616919197       -12.7792840307546       -17.4668658134792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.34042114247384       -9.53064573078476        2.85667090426700     
**************************************************
     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
--------------------------------------------------
  4.387827216736582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81236779529357       5.002411905610783E-002  6.469100765440775E-002
  4.934137648556372E-002   7.95225813494266       0.158625634661216     
 -4.004836693225765E-002 -4.361956927956471E-002   7.70848975397744     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.303925188637944        2.98298925064901        6.12452690019757     
   4.29924562310553        2.74126833778628        6.52134306072828     
  0.339246268602511        6.85631394669713        6.70005059083456     
  0.212354163961694        3.19223348802816        2.26691491382528     
   4.18032099744572        6.74104210661704        6.43150964176609     
   4.22143715353302        2.95841147229604        2.77581568240842     
  0.242976508722916        7.23180653093786        2.59705600450872     
   4.14363372517766        6.68116554000004        2.61030615050906     
   2.24008073673887        4.85842081002646       0.648870447713693     
   6.26912433164032        4.98495006418006       0.695097285785879     
   2.41600219519614        1.05405805727212       0.586970762913524     
   6.17608858693885       0.992962186165110       0.680064686681689     
   2.24998563205414        4.94926661835027        4.51949579257451     
   6.14093732278635        4.90438560903562        4.55887686227159     
   2.19893806138773       0.933125842885963        4.46312967245704     
   6.12781190151433       0.908969309233010        4.46626274002336     
   1.83967654533866        4.92928638284074        6.38883224520215     
   1.87606751953619        2.95056741607638       0.442655571652240     
  0.368918189610987        5.32805553251184        1.10077164251034     
   6.55999723678180        5.02680430236252        6.50307307740530     
   6.45690514608029        2.98591822944271       0.365896967383251     
   4.18349999895337        4.56651016646045       0.387664702342448     
   2.51945422786426       0.747180878875257        6.37763250360984     
   2.78811622254554        6.89591312213186       0.668337780351358     
  0.341040453572212       0.669588244344480       0.357053338655129     
   5.85341859079571       0.364540879737390        6.48572648872118     
   6.15114996382603        6.86642007692433        1.32265956419047     
   4.25663732461026        1.37878117044509       0.898916592791360     
   2.63842918898157        4.60833837500508        2.54445343296697     
   2.23827989770245        2.91629342465607        4.56744719739714     
  0.354093455222632        4.77584301634638        3.93136969120149     
   6.02086861643882        4.55124957941592        2.56620012642569     
   6.19477403936467        2.94593034445198        4.77423925054815     
   4.28932279075683        4.71646786499392        4.88192062989797     
   2.09050923895925       0.902907941607110        2.49512180262182     
   2.33437848081181        6.80723450554815        4.35926209758081     
  0.195484477448318       0.658482381051492        4.69845014846044     
   6.44675020203071        1.25578277954263        2.54527954435808     
   6.08801762378474        6.87831560929457        4.26419501490442     
   4.26463175158109       0.882834651439272        4.34353030471892     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.788844529066     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.522004964655566      -0.270828882229315       0.553838426660979     
 -4.110836723260333E-002  0.310812202208589      -0.127732967991131     
 -9.743870519920708E-002  0.391634442008237       -1.17022669863528     
  0.499116407228463       -1.45786884066764       0.722271939499924     
  0.309142765468402      -3.754766095260188E-002 -8.062360622305563E-002
  0.326438569200894      -0.972315829801981      -8.783852316385785E-002
  0.547394295179004      -0.877663503062452        1.36145958546199     
  0.292884976344128       0.570079169802526       0.331384530606598     
   1.29977040099807       0.501789193514401      -0.134589002019285     
 -0.925195481780973      -0.340618575810573       0.400864153632249     
  -1.47663132689291       -1.05538909818827       9.580148087322164E-002
  0.419126656401166      -0.442921125510666      -0.488253992054691     
 -0.430650003772478       -1.70328212866443       -1.17022913167195     
   1.67162211755791       0.287276510611303      -0.755164886439416     
  0.384786817348835      -0.565869585039857      -0.453692693579598     
  9.432433559609352E-003 -0.958295244556037       0.554900876328056     
 -5.187014934088503E-002  0.751097926114612       0.607576723288123     
  9.445378383815446E-002 -0.100182121783746      -7.426775404175756E-002
  0.464773641476257      -0.552252871696770       -1.39019375634865     
 -9.944810846714408E-002  0.878816402454604      -4.339743343597089E-002
  0.223506433641259      -0.289835374972079      -0.381806688962301     
  0.655697798738031       0.432310938676774      -0.391905552950654     
 -0.184007547074402       0.359537681317176      -5.610177572838532E-002
 -0.444744904490341      -0.131556708129983       0.234776317089172     
 -0.121555447480121       0.149336150880675       0.253086630563578     
  6.379092461451755E-002  0.711001379844366       0.136788139919961     
 -0.995907904023787       0.678461538378237       -1.67695122294514     
  0.362674703319022      -3.256490324064997E-002 -0.213056686281140     
 -0.152973435479618       0.992197749633181       0.121742303132304     
  0.131301409152520      -0.581334074279910       0.163895465440146     
 -0.467797542053841       0.927165757887690        1.76110494219429     
  -1.36010139951735      -7.480720074522230E-003  0.268285710072565     
 -0.306690807430635      -0.741060996304237       9.782607900842559E-002
  -1.13574822042956       0.816058943807161      -2.339724449450192E-002
  2.927410636762879E-002  0.685190261948668       5.517476450650694E-002
  0.396061241644481       0.474963917407161       0.525027685536850     
  0.874464393675285       0.647630873853871       0.260646825325151     
  2.628404979333763E-002  0.568633583962476       0.390674755888980     
 -0.201365761926652      -0.530131633170090       0.134985864591547     
  -1.11386462384442       0.523028523824459      -0.314258721785043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.13534225889388       -23.4014940277899        9.55102703542033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.85243319054367       -13.4238512838287       -1.82793465930094     
**************************************************
     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
--------------------------------------------------
  4.387827216736582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84362383094828       1.087231069917853E-002  8.636388801216907E-002
  4.901560532260725E-002   7.93657844604561       0.202595463842239     
 -4.001399315412269E-002 -4.358213031491416E-002   7.70187350626011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.333745605592561        2.98214149102431        6.14058831417616     
   4.35542448596662        2.74791201396705        6.55092201860090     
  0.338430705460185        6.88199243754576        6.72522066345066     
  0.212813491771402        3.22466154474876        2.24837931955018     
   4.21093914962580        6.71350198219242        6.47687946204671     
   4.24275683928335        2.94772440983351        2.82460191751750     
  0.206358291827532        7.20170270644283        2.63568723830873     
   4.15176423146023        6.65929527722906        2.67655588093214     
   2.24520915527449        4.73837130716487       0.690010688299608     
   6.22355635123224        4.91472732807620       0.787781156979951     
   2.35535700380295        1.00440520691188       0.576538210048275     
   6.21377479642725       0.934706321712902       0.728230962803541     
   2.26394239204339        4.88378126530573        4.54541818273082     
   6.15449535513324        4.82042708751350        4.53711344030267     
   2.26034052630629       0.884630812051510        4.43899354041570     
   6.22297367638701       0.793346086771938        4.50458730749623     
   1.76900385292808        4.91094010123432        6.39894863893980     
   1.97388880613661        2.93320121139891       0.450445939154512     
  0.324421113929653        5.08943020082436        1.02590086883903     
   6.48640861803440        4.95206480014989        6.46697521906672     
   6.58865796971221        2.81728341638042       0.432277257329673     
   4.23120319023972        4.46795434303245       0.514667434292913     
   2.47554616337604       0.656599436600274        6.39631597714496     
   2.92257858393608        6.86446336035708       0.757277580313284     
  0.502530363279249       0.566710951661346       0.564671051762324     
   5.94490448387495       0.469636360657235        6.52192661148650     
   6.12910179498139        6.88988486518444        1.26298933313385     
   4.37430843473742        1.28806538779300       0.895901091471113     
   2.62033132817469        4.75199997904139        2.67246343495001     
   2.29728384293225        2.74823500064550        4.77910682075167     
  0.317836266285820        4.79658517087875        4.15937697508230     
   5.89581569123560        4.67099754593331        2.60912067479420     
   6.21532065195735        2.83271362792516        4.83060217617463     
   4.22139943949626        4.90226385240891        4.77321526758322     
   2.23059582678111        1.04268600863676        2.49243055122805     
   2.31673903076826        6.85507136264287        4.43257534724625     
  0.280889150096392       0.725684336585216        4.57425031331202     
   6.52961963441206        1.21394418059268        2.64084806297589     
   6.06600846420416        6.77970610505845        4.45039309940461     
   4.28522165505001        1.01392385750247        4.26818117720805     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.491021131638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.963978611315336E-002 -0.201246994337564       0.184126048196557     
  1.805729761926927E-002 -0.520213881385236      -0.202316848405576     
 -0.222536153251456      -7.216163673490636E-002  -1.40066617705826     
  0.308237077431993       -2.14811583348839        1.92979364228029     
  0.566738091251894       0.394856710920693       2.639660332672319E-002
 -0.265443721439574       -1.37216066512114      -0.447023893673491     
  0.814377683503369      -0.973797864741408        1.95055838651846     
  0.251877422831641        1.07112282461285       0.687493870837164     
   1.70067840217777        1.39054637497929      -0.335095241504564     
 -0.362208128071730      -0.325772397289199       -1.54589552782448     
   1.69903272591940       -1.13394339272770       0.777785059412391     
  0.325343065722513      -0.344197014573320      -0.125682362244049     
 -0.696465770658843      -0.294921155959878      -0.102644881573795     
   1.24725635942317       0.683716969431734       0.843035488820626     
  0.142533076051509      -0.546791123549433      -0.233930859195485     
  -1.04856720163119       0.549386894339588       0.555885383061747     
  0.519422246407286       0.857944605371498        1.02667340191429     
 -0.309834566421186      -0.362712908993294      -8.819768471334391E-002
 -2.860668233555289E-002   1.51245247357820      -0.816999121499182     
 -0.166057680914124       0.589370814861564        1.37172704683394     
 -0.200473845454701       0.975793763287021      -0.178283263160921     
  0.431044227239842       0.407880715636154      -0.446360887105082     
 -0.113681553733407       0.145069668516799      -0.237242474697077     
  -1.37624959872497      -0.519094698280894      -0.266964409674273     
  -1.40896651410971       0.103384395873603       -1.03946461906869     
  8.511134487715179E-002  2.154210259760609E-002 -0.518059061616549     
 -0.119963619568336      -0.132380539307815       -1.01936963182521     
 -0.925008019330288       0.449381207205834      -0.219998576035351     
 -0.428699996574908      -0.532154384563789       -1.10152581992503     
  0.424832566248301        1.69276769259379      -0.315433398603738     
 -0.434705018327491      -6.591056121928604E-002 -0.210405507094215     
 -3.087976059937221E-002 -0.573457046165532       0.307470147490794     
 -0.445977357004195       0.195076469381294      -0.342588567164644     
 -0.253373043028497      -0.662405225460668       0.615551667039034     
 -0.437580092170667       0.280920097762282       0.155522455383790     
  0.380835727390639      -0.528515515104302       0.294474275611991     
  0.210780103562564      -3.954370406843864E-002  0.943518049299001     
 -9.369330040758727E-003  0.471940963173754      -0.500889620239222     
  0.364249221413326       0.136921484721496      -0.456699466651419     
 -0.107944689163811      -0.580943730896545       0.482557910540361     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1284421562115       -23.0761351176269        24.1475020443005     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.126412762689342       -23.9022072294854       -1.68018473107222     
**************************************************
     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
--------------------------------------------------
  4.387827216736582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74890951407199      -0.132303348123664      -3.776971292391305E-002
  4.960364907750094E-002   7.80028492240563      -7.799086024160282E-002
 -4.103812439023605E-002 -4.469758562123535E-002   7.89899777737726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.130281371513377        2.98970177875710        6.56253690075021     
   4.07331519413378        2.82199724567432        6.48495077145977     
  0.346211736602669        6.85912168780888        6.23720392461950     
  0.324613027013229        2.78268086377979        2.66938627564261     
   4.13567401320695        6.67670628951706        6.71604818118698     
   4.31405343734278        2.90804356896007        2.57012884690001     
  0.470567693597693        6.75537521279776        2.16420659826415     
   4.49228920561216        6.60775102739339        2.55676521851960     
   2.28444280865361        4.68764074865436       0.553442624275525     
   6.19008329560164        4.59589303907847       0.557520787438706     
   2.30583823823349       0.791833954130425       0.677307996565002     
   6.21103334691608       0.748531638669416       0.510124131431535     
   2.25293826629241        4.62153369324083        4.37421866493428     
   6.16810276366142        4.69440947923103        4.55114164557021     
   2.35220622565804       0.782585984039204        4.46338041311664     
   6.08362072554831       0.775373118639171        4.55467637581854     
   1.92770240998760        4.47361380802313        6.44418126859532     
   2.55628865119687        2.71452745199100       0.787174189913769     
  0.347152618889532        4.52480034165442       0.947692459505556     
   6.47490082542777        4.88761431031083        6.51413646903302     
   6.06528022971266        2.61528777246229       0.277508579855371     
   4.22754530196961        4.78529791733431       0.252390058441832     
   2.65639846035418       0.782175462897620        6.55217116242841     
   2.06298218743781        6.56909257508997       0.328623125627175     
  0.316932924941349       0.982728963153135       0.145408673357835     
   5.94476123418105       0.413343926901307        6.43312812380964     
   6.27051919415922        6.56215252667284       0.672270014363236     
   4.21680922355242       0.614560009466000       0.768024212271470     
   2.68053937897154        4.85879174570563        2.44572488374903     
   2.66888294147356        2.76403791770938        4.34017013632650     
  0.345500997253656        4.59769995163302        4.23856323255430     
   5.79315486936736        4.51605153567318        2.54058940902165     
   5.95487017809862        2.78313466240563        4.80459109395727     
   4.20952455887303        5.08339141843135        4.76824036737113     
   2.11086009888515       0.809192062229235        2.54373107268168     
   1.89440899679038        6.87952940865213        4.58950455228509     
  0.276557032854794        1.24683765115027        4.85417657334315     
   6.48585262325176       0.921259334139100        2.49146371576160     
   6.50343723089952        6.61111116654855        4.22994727577045     
   4.29697527377424       0.662971582695430        4.08258540106007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.998549703007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.434414556098859      -0.759265434564773      -0.279923699422947     
 -0.329647347482492      -0.410281854954690       0.126311687657308     
 -0.681683858700241       0.230993689740728       0.361848795471240     
  0.326955758796459      -0.761398601154879      -0.347544046666465     
  0.660482800551624      -4.039657996530138E-002 -0.948570310714621     
  -1.24187695850696       -2.28418052972833      -0.563920679075928     
 -0.162657582788493       2.155172130220556E-002   1.63994232197802     
 -0.390577281274609       0.191990448956767      -4.266591551016137E-002
 -8.075670899787703E-002  -1.06300841996140      -0.259534910004443     
 -0.301163442545827       0.365752127678149      -0.431581425573743     
  0.220820492164703       0.846466227852305       -1.55583455143050     
 -0.994956591383914      -0.242439930525414      -0.414331260329639     
  0.645592156665593        1.88982935657580        1.08414923372497     
 -3.946937425677167E-002  0.659678501599055      -0.200167462933136     
 -0.313421724724662        1.53152017297590        1.03897619657986     
   1.75423215463678       0.277729782610707      -0.569682398764727     
  0.683683008708973       4.492759541402682E-002 -2.388806587494788E-002
 -0.336057272874216       0.785068860229020      -0.414604768940643     
 -0.132393747003534       0.136658380014433       0.142313040375998     
 -8.101836604325939E-002 -0.380053534498864      -0.217973011332960     
 -0.423869740996310        1.26603796910923       0.282870012401149     
  0.410692524005357      -7.381424961071893E-002 -0.221950822936545     
 -0.231311881510459       0.697752190363969      -0.700628794597567     
  0.128656691159461       0.674400235870092       0.324545096989485     
   1.13889086073315      -0.294081328127100        1.02193257495033     
 -0.599944299497321       5.306008218107013E-002  0.476520062572094     
  0.186485297004045       5.835617521665985E-002  0.614753575582232     
  0.434810824679062      -0.623750120774122       0.779745048235971     
 -0.288718285354285       0.374728797519447       0.950030369278859     
 -0.304548450972661       0.178105219074445      -7.670476470442969E-002
  0.228648794316542      -0.464769541132914      -0.263980893209322     
   1.23005865997713       0.508587062373307      -0.111486275817051     
 -0.541617198645289      -3.284046724560084E-002 -7.415606733335593E-002
 -6.250244944362872E-002 -0.466669178541142       1.132215844131676E-002
  -1.12594510740610      -0.305054808730790       0.192657897703075     
  0.730609425958599       -2.58819365598972      -0.992338464818398     
  0.669690951191167       7.287026446673374E-003 -0.377204797885721     
  8.764202850060694E-002  0.168392003982782       0.170440223970071     
 -0.418069134043497       0.116193328147600      -0.618977122859004     
 -0.882376532096403      -0.294233053303502       0.487685447836852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.13841698774771       1.332986752713059E-002  -3.15272116507571     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.9983623083198        18.6467559207740       0.767861211914418     
**************************************************
     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
--------------------------------------------------
  4.387827216736582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72338980233357       7.149268743569503E-002 -0.119361837374652     
  4.970555729426349E-002   7.90594445116918       3.142554034267534E-002
 -4.119998435872950E-002 -4.487387900443739E-002   7.93015250359095     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.593986520731645E-002   2.96630452391858        6.67411991364537     
   4.11355586548545        2.96047925817800        6.32901493550525     
  0.286969692855448        7.09903352269958        6.44528581619288     
  0.527698209167397        2.75919856048195        2.78902347117792     
   4.07467136460548        6.90111415588633        6.57807603633550     
   4.22105934399585        2.83088082921254        2.55433048127702     
  0.532290139084981        6.77422019858311        2.51018696705734     
   4.48417555291304        6.77855492980884        2.67343792583969     
   2.31616113391830        4.83631798658248       0.636624878754441     
   6.18150574865162        4.97992491585802       0.459865665239374     
   2.28745512565786       0.906868798988197       0.490878925371885     
   6.00800117364419        1.00977769312595       0.520687942671367     
   2.43228865894189        4.87515659224828        4.62402534774874     
   6.25981318937835        4.91162075475804        4.41954625740847     
   2.29170693082723       0.856469271436513        4.54750994346977     
   6.19710866918603       0.935974345781091        4.43051945634835     
   2.17875518380328        4.56544676589265        6.62162336320790     
   2.72448269660212        2.86253057240162       0.978959805819276     
  0.389148294727126        4.45889424871556       0.813352575784955     
   6.47303444521880        5.28237111504557        6.42882320282564     
   5.68427085930698        2.96485924853358       0.107103678359349     
   4.22959628527384        5.29266870942499       0.378642783740235     
   2.51870671351503        1.26470540706087        6.55191945328296     
   2.10274664377399        6.93510764084268       0.115114637737315     
  0.221604980591984        1.32300248493827       0.371990289465595     
   6.02968044873539       0.681596610862998        6.42967988276600     
   6.49515828823389        6.82550089930928       0.761849138160226     
   4.15786357264954       0.603687390057434       0.804721407954950     
   2.55805331591177        5.24307139356559        2.56734307626903     
   2.46116027286980        2.97743778332982        4.23878003150450     
  0.555607734949104        4.64427431331994        4.71826195872564     
   6.09991067446075        4.52062559480335        2.50059558431074     
   6.18280504341894        2.89726854727643        4.61276812703437     
   4.33239484899897        4.86561340012511        4.72642236691967     
   1.95114062456724       0.685418670399560        2.63288211495708     
   2.35928829334640        7.04224396977058        5.10630482256100     
  0.365404971847210        1.09746882496683        4.89238343497875     
   6.12125789647144        1.31512753813356        2.46972720683009     
   6.53911580982505        6.91676460193123        4.03599367905784     
   4.25239358102304       0.713906467894656        4.29359771740706     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.212747801736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.783792688039864       0.672327545632604      -0.439428359743743     
 -0.229737918060819      -3.757778478977822E-002  0.323344828098766     
 -0.344940606734119       -1.26117124475388       0.746754025668232     
  -1.36003022556110       0.747408737797141      -0.713882814253867     
   1.24861607334656       2.254701212634961E-002  0.996234910194441     
   1.72888730698444       0.213352407289516       0.479754150253869     
  4.891800100691096E-002 -0.394304396248438      -0.496981941867174     
 -0.310706149418407      -1.542222279381470E-002  -1.07223777236981     
  0.794678219505675      -0.119485647725976      -0.903802061849819     
 -0.334965324868111       -1.29889494674308       0.592608566004529     
 -0.257583496406628       0.782186660715338        1.21951819563141     
   1.07273645285853      -4.307536590580575E-002 -0.517212549742718     
  -1.09363942755006       0.297610842643503       0.196191574274624     
  0.592771682922790      -0.350153683951205       0.768324199596282     
  0.455310509207136        2.15755592230032       0.878212483684912     
 -0.430368137842846       0.717854081948493       1.379567482209168E-002
  0.675908717966600      -0.556954602247680      -0.187547374815042     
  -1.72831726978104       0.603414769712280       -1.21934439660526     
 -3.314439019225537E-002  0.325602466062381       0.509816086887454     
 -0.622924195318066      -0.221161442473685      -9.900059542719664E-002
  0.877830909242672       3.976965883261344E-002  0.513447677977646     
  0.594705414202847      -3.919659994869263E-002  0.134803321453240     
  6.728287226613291E-003 -0.178109572064909      -0.442056783116126     
 -0.679101179396256      -0.420764732400072       0.972934479756317     
   1.19900809198461      -0.718587188899566       0.729880660136992     
 -0.816484116605063      -0.177889682813562      -2.635921463024811E-002
  0.144831026118233        1.44100808698847       0.624413702689523     
 -0.149198693795301      -0.239502217389020      -9.768164843595148E-002
 -0.430868451923242       0.396427958313168       0.680151650297677     
  0.346449894394462       -1.36834676368392      -0.147978263448159     
  -1.06785458820883       0.622955781674934       -1.89302246158201     
 -0.175973271306069       0.770391916612938      -8.831747849687308E-002
 -0.516397895027030       0.410213563836272       0.947238671498664     
  0.139035541454342        1.03665046902076      -0.342333755410275     
 -0.124386167433204      -0.203726570087150      -0.578702216864149     
 -0.925136454171911       -2.76319004086600       -1.17307188407243     
  0.596156517830204       8.754039488923251E-002 -0.977711920945369     
  0.887141882909090      -0.415261169432694      -0.170609161382922     
 -0.531098218963158      -0.613808541244495       0.409237967552545     
 -2.768838738841073E-002  8.855925313791892E-002 -0.150667076742022     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.91204076059469       -33.6958456936466       -16.2936614936881     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.70925388770986       -2.93343198800778        28.4173671497536     
**************************************************
     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
--------------------------------------------------
  4.421330505971505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71381573308693      -4.596527149235925E-002 -2.877002566301691E-002
  4.813398809687725E-002   7.90513762249432       0.335026602581445     
 -4.085876956038492E-002 -4.450223732002329E-002   7.86447564882679     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.839011178345131        2.94684470225013        6.63944081061817     
   4.53048433137561        3.08733898509170        6.94449132440459     
  0.952487613494780        6.70046533369113        6.72636128526710     
  0.731675577577112        2.77349955403832        2.63507573956239     
   4.80225485702596        7.12572220679953        6.99134553965748     
   4.68448169663468        3.23640789729095        2.97056171329773     
  0.805503993260608        6.77073790480313        2.91038479338960     
   4.73881802662962        7.12767838485670        3.24878304277014     
   2.72365622746388        5.02369496628691       0.944021479132208     
   6.67056753210722        4.92189888145054       0.911576286413566     
   2.81465173566673       0.957203811762212       0.761863581744255     
   6.62783219869089       0.866841761324014       0.839229026543404     
   2.84485863738234        4.97515072090213        4.86925342384640     
   6.67594023041363        4.90385574530760        4.81030900709152     
   2.70647673067148        1.13973770339316        4.67000968881301     
   6.69429076218647        1.02102556035604        4.73556043086694     
   2.53661360121114        4.67060533693920        6.78012130063151     
   3.02286048828838        2.98676541409167        1.11490996001336     
  0.887803863131405        4.73300825364615        1.22573730759166     
   6.92693577288141        4.63754304446689        6.83899522091732     
   6.30326423610811        2.93299338653889        1.13949150743358     
   4.70804170137788        5.27640281127002       0.658010712947823     
   2.92309185597238        1.32281882808862        6.76102764128882     
   2.48548450808185        6.95842493981730       0.728878122426010     
  0.776419400056798        1.33664072833867       0.693264270329352     
   6.43731145015121        1.19041113087425        6.67998555895789     
   6.99323963809812        6.79971360085402       0.825326071745655     
   4.77871764272666       0.620115035854297       0.909198869341231     
   3.18958025763534        5.33279186422111        2.96889652536371     
   2.45757432438461        2.97314265895427        4.50557509489398     
  0.909005712528103        5.51205713487059        4.70277434944220     
   6.15286963200121        5.24290608038863        2.85504874447481     
   7.03651726514364        2.98756261942092        4.51229258870194     
   4.69847783197113        4.52928774666040        5.05290011578347     
   2.44690044102003       0.816404262625405        2.68880397495917     
   3.32267035814269        6.94345275954102        5.27755094322639     
  0.781263827395043        1.01500690908126        5.02342790477713     
   6.75556504460071       0.848957978721745        2.77122828094587     
   6.39407111819613        6.84366657181134        5.08771110267226     
   4.75166617521611        1.35771828219865        4.60929970928967     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.388848259019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.545547661268529       -1.03886544164322       0.232564358739376     
   1.19565755715133      -0.354252317607512       0.282161973219439     
 -0.662216676358728       0.930426591740002        1.03767565032839     
  0.635516393713699      -0.368000914223275      -7.619849470197007E-002
  0.497785424184899      -5.500664507681772E-002  0.766466190538489     
 -3.663286880944806E-002 -0.168303312709321      -0.392233110465046     
  0.278317369757710        1.38447699169484       -1.79472672729779     
 -0.311356209127222      -3.190906676315458E-002 -0.215446794183722     
   1.82592513591348      -9.482629745425329E-002  0.136221818709059     
  -1.25903830117696      -5.939657155474107E-002  0.258658152115221     
 -0.930040103329522       0.784412813266748       0.615083730880788     
  0.359173564229519        1.16213821535073       -1.34119681684445     
  0.120903810103261       0.364994886197270      -0.245298924040080     
 -0.991426778935063       0.140975684204549       0.494583743617776     
  0.819929701283638       -1.01321715304141       0.627805102727730     
  -1.71023881634054       0.148793393912253      -1.742867108560284E-002
 -0.362111966674869      -6.782523401906556E-003  0.135199405645373     
  0.100243366296980       0.450315303768858       1.067817058020435E-002
 -0.370600737151036       0.138765317673915       0.491271376499183     
  0.164684339084555       0.229695480714490      -0.676103044065258     
 -3.982991596508484E-003  0.469776818395284      -0.154944771758037     
 -0.230675460999146      -0.649855154750695      -0.664993769932833     
  0.178785122979727      -0.206415590621435      -0.954461416471990     
  0.144738336967702      -0.242775959696655       2.554460178591507E-002
  0.831054727706754      -7.505079032803205E-002 -0.373782610075008     
 -0.245254512651312      -1.581656703966612E-003  0.297741905861109     
  0.611483111720486       0.959253969819522      -0.332429739338263     
  -1.24957317647690       0.154035746745663       5.522873183423735E-002
  -1.24551796261005      -0.247731523969851      -0.146286907159850     
  6.168609166243081E-002   1.23851551214643      -2.676110685920680E-002
  0.315663883283962       -1.33146898579555       0.382285058105892     
   1.47835273334022      -0.565393572711795       0.607946306532054     
 -0.373210764922765        1.23035973893187       0.283834485937354     
  0.571552106475802      -4.784005687000574E-002  0.388698080190710     
  0.207260010622217      -0.668860261794250       0.957596101422285     
  -1.65473279557780       0.193713319329323      -0.524498727059289     
   1.73081090355894       -1.66292556285477      -0.317052658816963     
  0.524052993498101      -0.986879706067491       0.302819749678565     
  0.225089586517195       0.258610586533368       0.275757598102421     
 -0.681041819505309      -0.357042114304441      -0.416731030831134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.487729755615783       -23.0245590287564       0.871952820251011     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.98506109886405       -19.1636199962076        7.66938378220360     
**************************************************
     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
--------------------------------------------------
  4.421330505971505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82439894098079       3.746091892950923E-002 -0.108144652551217     
  4.873050505344843E-002   7.81467501442305       0.108825748453426     
 -4.012557987926807E-002 -4.370366747730971E-002   7.72335166358814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.44175324420227        3.45821185872044        5.09752628789496     
   5.30564404019995        3.54472050023014        5.08767997711396     
   1.54799744510756        7.15231203442277        5.19840640768164     
   1.72118730724961        3.32374085667709        1.30604275918648     
   5.42464848604812        7.54509075998593        5.31043611070759     
   5.62650781256338        3.81634872790885        1.23125212190500     
   1.61001882959872        7.39886259776893        1.19353335088585     
   5.45778316940777        7.45624950791789        1.28632601908360     
   3.49734076799445        5.45146572889649        7.12837464199240     
   7.48675080935746        5.52937679419484        7.06925209529214     
   3.61623471005123        1.59241902208785        7.02282493218091     
   7.41105500114510        1.64202295894426        6.97562961160756     
   3.59285944056454        5.49494529521290        3.23698772231993     
   7.50903220002011        5.58023697227282        3.14481889707400     
   3.55570400260807        1.46705711341266        3.22382039487518     
   7.41088969643247        1.55761004692708        3.03755633703379     
   3.16094994442682        5.16966665046245        5.22669222397728     
   3.99522529376193        3.52641297523147        7.25176471499076     
   1.61985263966510        5.18947055459692        7.47454804531562     
   7.69025759132289        5.24071114327493        5.17325599516574     
   7.27367863318628        3.53102577742115        7.30631975304079     
   5.58687216078636        5.76373009186274        6.71983155390710     
   3.86851409866150        1.64762938367015        5.14330890664527     
   3.21371253928133        7.35749983950053        6.99901907875802     
   1.83763059737548        2.02636336337105        7.00569570314176     
   7.06957183300197        1.67468810362268        5.12751236217994     
   7.71213563735338        7.47178275181899        6.87159219210261     
   5.56452796843487        1.30846754766744        7.24519909700850     
   3.91048078126671        5.77662663654953        1.26423489264666     
   3.36419413823620        3.45341099150207        3.19005143752231     
   1.68594238836531        5.63817413019536        2.94976699393589     
   7.23309795057469        5.69430510633438        1.19965731893000     
   7.74790702020746        3.61374285017319        2.78633301055138     
   5.52343091735309        5.30009893463832        3.48575451240985     
   3.31042828872046        1.30458851681909        1.14976983592551     
   3.71889708135125        7.31552953278380        3.62693396274132     
   1.60496233348481        1.17010496747746        3.39289620681653     
   7.82229447231572        1.48475550166952        1.09671420071976     
   7.09354433570923        7.47544118331850        3.44084451884994     
   5.42882448564306        1.73764753831633        2.84574244649293     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.106204457697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661351993642299      -0.206160949877435      -0.118164073316623     
  0.502990782602691       0.407994787689110       0.451505698935119     
  0.132928887154511       0.321271296687349      -0.551580379955794     
 -0.260460958234654       0.473473896973013      -0.126975051356220     
   1.11590382642234      -6.825561568150756E-002 -0.768309094678781     
  0.132836109030490      -0.950022422425677       0.551574277836144     
  0.523677091839044      -2.242363066397358E-002  0.398005703736027     
  0.422480839041494        1.00958212710588       0.571537312423756     
  0.988631113360375      -0.398594153423317      -0.453676896502052     
  0.115070954676133       -1.05356732895710      -0.768484054325585     
  0.804939062347357      -0.442618367934401       0.667407426948069     
   1.05778362703478      -0.439116628349442       0.485435846818177     
 -0.481329983150205      -0.816782821817988       0.543272509156011     
 -0.570363557734277      -0.820017730753356       0.276575721398194     
 -3.352574876091946E-002 -3.831979726369076E-002 -0.925960394831779     
 -5.941206418034745E-002  0.140217844292808       0.706674905121712     
 -0.133120190785894       0.142134501300362      -0.435804580051120     
 -0.287198111086516       0.531897216095416      -0.175228670258215     
 -0.673901413012895       0.197257782447241      -2.648496272921475E-002
  0.645887236361325       0.160666033371255       -1.35252608929327     
 -0.255227744295555       0.185169375755497      -0.739046063972923     
 -0.961595028930777      -0.573575625823402       0.920181530033419     
 -0.401512514635501       0.254227231920689      -0.465911668667302     
  0.165848246324907       0.346127786054796      -0.772440966003321     
  -2.49334606779265      -0.100073958824110       -1.40537623049878     
  0.450651971405597        1.11953451845754       -1.35981706493397     
  0.769982702265057       6.104465046377333E-002  0.117757982925131     
  -1.33957945148771      -0.373224449454185       0.348685111102200     
 -4.394900887648141E-004 -0.627562599528790       0.824717608167101     
 -9.645289812891356E-002  0.331588027887123      -0.393595830223119     
 -0.635615045856710       0.601044856253970       0.103668610820935     
 -0.312748703938774        1.10992064824416        1.10811432938273     
 -0.286063780944816      -0.560659131162762        1.12302049345291     
 -4.159259309361175E-004 -0.348200083532136      -0.439180353894310     
  0.116703321833725      -0.334723532953248        1.86952950221449     
  5.317601096640485E-002  0.908552142115252      -0.458992712310979     
 -0.738556054902379       0.810934969160123       0.275192521034562     
 -0.263656258516601      -0.645186875106503        1.10194092709817     
  0.701467251408209      -0.614650906597079      -0.601087488672152     
  0.929306439826852       0.365134431558382      -8.522942949703703E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.02195899022197        15.9158495084429        41.5442739760233     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.50971788252454       -6.35207031156977        15.3653236703715     
**************************************************
     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
--------------------------------------------------
  4.421330505971505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90780741810891      -0.107913297408053       0.273163032344803     
  4.876968957737649E-002   7.68253388182455      -6.030937721613318E-002
 -4.099706736938209E-002 -4.465286745394129E-002   7.89109514235780     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.70230349963652        3.30325902688335        5.25220918257211     
   5.67733747618959        3.36296436713156        5.56920567579622     
   1.63582419369660        7.30371795321500        5.15492803952630     
   1.71287891448824        3.17496250195572        1.22106298262875     
   5.56141854762889        7.22525279904530        5.58681850753287     
   5.75417998878081        3.39331826195191        1.51542162467817     
   1.71605536869040        7.00526305107153        1.29699672979600     
   5.74617492016747        7.37142185100452        1.81404707229466     
   3.66995949806364        5.16858706479796        7.40174939506714     
   7.45914490756928        5.14658888440008        7.48913487998410     
   3.64207274085455        1.30737644825828        7.42566779032971     
   7.58280932746650        1.29224382347668        7.52912596350997     
   3.68673659796930        5.32202817369405        3.39123148620862     
   7.60267605236774        5.19504655386499        3.56455060535047     
   3.68307305347178        1.41539094374929        3.43485921711046     
   7.65092788796033        1.43640021383363        3.45677017702247     
   3.49488805827665        4.82396792791322        5.33886709982959     
   3.82391911362011        3.21234162524612        7.67374299973232     
   1.72121794480972        4.96470513628852        7.56964628106800     
   7.80344114979961        4.82409281609912        5.53690002134265     
   7.45024553663074        3.18551816103255        7.95757845986477     
   5.63150971407169        5.15263203674541        7.14156755516742     
   3.93410512190637        1.45833181006561        5.35126664273176     
   3.36688972101283        7.07024768669682        6.99451095567744     
   1.69797402916005        1.74623199035918        6.99204264790428     
   7.31024430126178        1.60123092957193        5.45047413338483     
   7.63821335801808        7.06850164674742        7.11013956007242     
   5.63901713330970        1.11080226610885        7.81099931146125     
   3.90734215339640        5.53720328275076        1.49029036267076     
   3.44548469102675        3.34923266788460        2.97742765622404     
   1.74585650524607        5.70671665756837        3.30794137003455     
   7.44088648635190        5.75422763672136        1.53541595183362     
   7.87883418736853        3.36532910843262        3.35805640564274     
   5.71304880744238        5.03242691894008        3.61228194896246     
   3.37690669345892        1.21221171968108        1.41062953699873     
   3.97825135505995        7.14358051929337        3.98297433107397     
   1.70504904509697        1.34079268954440        3.52175851270204     
   7.79712732171523        1.08250307206966        1.50012101232529     
   7.37453153357385        7.16616386281654        3.84094963108525     
   5.68448490855584        1.73304181523185        3.22604236566266     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.933275994525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.429235355312700E-002  0.923873531548119      -0.553029265269593     
 -0.510245257797975      -0.380128944427541       -1.11315997829718     
 -0.249514937165468      -0.894472131833115       0.555565800895795     
  0.563059560434031      -0.121690752624438       0.375965978028235     
   1.09984296575002      -1.721549282005114E-002  0.602826481441992     
  -1.50988211541404       0.757977751539711       0.674454861990897     
  0.170882048773108       0.140746582266475      -0.467167450163403     
 -0.600932400613435       -1.12666242177451      -0.686603394519256     
 -0.701892217335778      -0.386242383984273      -0.743164110021779     
   1.85101274645894       0.629013216210384       0.145840348260583     
  0.274050941372852       0.463617755853143      -0.824821103138775     
 -0.414654247525591      -0.189537817658025       -1.06172471296622     
  0.381932294762763       -1.61390038364247       0.638582853435367     
  0.496912123729734        1.04491336641306       0.180218967278986     
 -6.030167473205430E-002  0.536446562416542      -0.171252294071490     
 -0.238633324965194      -7.490768745721552E-002   1.49918035533332     
  0.235458901181339       9.092157036904046E-002  0.364664827837333     
  0.596710377039246       0.535750454076553      -0.156508526519987     
 -0.591722488669635       0.385862149563859       0.111738913752106     
 -0.128294226058053      -0.106121136729214       0.472287448876270     
  9.458704217816555E-002  0.744363325651644      -0.844140904315751     
 -0.428166887632615       0.788206128496200       0.238001698642328     
 -4.225057600385555E-002   1.27061459230726        1.22438292156172     
  0.270249621154786       0.194333706955205       0.560212334614475     
 -0.626638478932443       -1.17978952838454       0.335055527947646     
  0.393036818570305       0.255901059087998       0.702005009234788     
   1.00271432341462       5.320498348752634E-002 -1.255949729428007E-002
 -0.612575318258294       0.146240119948060      -0.275059532880870     
  3.397818227388943E-002  0.735965771757394      -0.455697796949551     
  0.103341526437850       3.596164255921168E-002  0.484289656847701     
 -0.291502452582121      -4.864947128764539E-003 -0.403502263422925     
  2.609336207055806E-003  -1.21805735849325       2.338692499891621E-002
  0.493134982085546      -0.336003529815600      -0.845829524414510     
 -0.862388585806913      -0.404276842861828       0.302925942185481     
 -0.211482477113919      -0.868216012207415       0.536359866115987     
 -0.803161744331458       0.480502543081710       -2.36673243518250     
 -0.151561742705083      -0.446813398608242       0.151294485426358     
  0.853300334294680      -0.339772688550611        1.30876958899345     
  0.179685281658667       0.108708661363048      -0.476668282056640     
 -0.165180397496880      -0.612194351734266      -3.555930013311997E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0836157682233        4.25926413473679       -17.9202455908793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0955945101701        13.1389189236872       -20.5044628694203     
**************************************************
     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
--------------------------------------------------
  4.421330505971505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86762932449430      -7.325240943245689E-002  2.055917472918154E-002
  5.011703041263808E-002   7.83104234648058      -0.139889278893995     
 -3.984367707512557E-002 -4.339662677022289E-002   7.66909115197844     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.76958966108091        3.22491240332024        5.37681700231255     
   5.71566489372430        3.34331210173190        5.21739651087912     
   1.82936758070951        7.28914717883817        5.10724886227854     
   2.23007722283394        3.36429788136196        1.52356415228452     
   5.56361660194276        7.21587122308455        5.10882154336994     
   6.01943496805197        3.35581764462550        1.43585386488138     
   1.83662675782810        7.28691950531455        1.35231467515880     
   5.78960374521618        7.23043412049158        1.39050810294839     
   3.85792383963984        5.32345203883563        7.22907216151556     
   7.84371278334586        5.27403889917444        7.17387421696871     
   3.88217750468934        1.27306228498862        7.34967065271926     
   7.72753347587900        1.21550146476825        7.22071335894529     
   3.87062582538142        5.32634516976615        3.49419359091801     
   7.88225566507859        5.26026003109932        3.33354662114379     
   3.78130365435440        1.41471007331354        3.39780829105867     
   7.78937845563031        1.46650552551748        3.41061654592002     
   3.60087366916356        5.94579162242038        5.38604821449521     
   3.89611302117149        3.22672016222466        7.03497142923096     
   1.88749905462028        5.01068356773212        7.46280923697940     
  0.225199880390690        5.05653161067002        5.25857051903743     
   7.40250424661103        3.38771932757678        7.33602939779742     
   5.77105873888340        5.54078114582746        6.87391801506780     
   3.91926083528094        1.19613068919899        5.37443396382390     
   3.72817770655829        7.27500452040427        7.54291062414726     
   1.94907635698207        1.48225661587267        7.18191731771063     
   7.76032182656217        1.63832837634530        5.28858581282462     
  0.279380065127906        7.15166489391740        6.99547360836356     
   5.82128720944773        1.07146447229349        7.22516260780335     
   4.01197209156338        4.82331638166839        1.53353370175349     
   3.54943110738006        3.33461651329420        3.79501014784074     
   1.96606503941738        5.67788013842744        3.18159388404551     
   7.64556164307713        5.41402359366007        1.43109014870735     
  0.228741456923901        3.46623362312710        3.15298924093931     
   5.77090231642848        4.97751996793992        3.47874810880629     
   3.97528534316696        1.74700778171828        1.56662833542404     
   4.17239798024048        7.23215630165852        3.13698303640360     
   1.82598396444050        1.03183804047515        3.47430792940324     
   7.75316865014494        1.25210570595116        1.50112291420911     
   7.48070190876173        7.22524729794205        3.48138658464391     
   5.77311654980053        1.77428540723213        3.42674901624099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.832417269288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.695437072159120       0.669003732896554       0.733823465850263     
  0.251138274786345      -0.407706948325379        1.09622583793366     
  -1.16370962369340       0.276039568192452       0.488840628812322     
  -1.22638498088845       0.110399576202381      -0.458244714403160     
   2.00955116832995        1.17368870455592       0.774287511061556     
 -0.289521617928577      -9.316805058343174E-002  0.463361953388478     
 -0.255191155024663      -0.124466543480614      -5.094546757630131E-002
  0.777792155731823      -4.310754052766130E-002 -0.167891945595137     
 -0.394252043534253      -0.625247499063442       0.195590956850650     
 -0.892534396942403       -1.53459395231325      -8.773453841587123E-002
 -0.213164591596517        1.80382694678680       -1.73736223289408     
  0.347302196126904       0.829009782342291       0.291486646831737     
 -0.987575338796205      -0.632587607389314       -1.18570312304562     
 -0.829968729018384       0.386437647952395       0.386163461121006     
   1.31971536518291      -0.229204425650516        1.60696769947775     
 -0.812041834148137       -1.38015102603792      -0.180337970619345     
  0.773332399927136       -2.26472248831590      -0.926871898806636     
  0.734794978855713        1.26111481324643      -0.338378454337269     
  0.598580421653074       0.469334971053621       3.348203788508294E-002
 -9.653359716676549E-002  0.549026479890005      -0.352574341116426     
  0.521486820626553       -1.26494418631131      -0.562881641915454     
 -4.857722159453639E-002 -0.166907095985846       0.577498046073924     
 -0.443822459113583      -0.802776095453503      -0.631651250053550     
 -0.272694309980851       -1.30264666400267       0.877994018829250     
  -1.27268980319801      -8.505593291652210E-002  0.473972582092962     
 -0.108266879874278      -0.202830874979113       0.655489133116196     
  5.307153047249741E-002   1.88814672349479      -1.277261493340632E-002
  2.536552855931098E-002 -0.422906294602744       0.518957230602510     
  0.703980904090207        1.03920384801131      -0.133648944295871     
 -0.604980683463970       0.499134865057182      -0.138293928858133     
 -5.227941319904628E-002  1.884365338845680E-002 -0.368336637759330     
 -0.463498311199873       0.867401227048335      -0.126818013900146     
  0.482013863553082      -0.539077727589227       4.587039530682454E-002
  0.480789358952204       0.317011190605854       0.634114786314645     
 -0.422504280063769      -0.491054167050099      -0.209962479384045     
 -1.973688200430870E-002  0.726503352936631      -0.756456440900052     
  0.403257413166191       0.855081616517339      -0.741438905843285     
  0.162650824923318      -0.665013086632388      -0.389004935825899     
  1.264765014896829E-002 -1.852320194844582E-002  5.190046898307421E-003
  0.525546067014748      -0.452265978532982      -0.335570208320911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.96913434134108        20.4471150149477        37.9726446294127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.65853808889140        10.7541908964667       -1.45544879989529     
**************************************************
     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
--------------------------------------------------
  4.421330505971505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02079567664389      -0.166831264250959      -8.394481843378065E-002
  4.789020895979808E-002   7.61592124572918       2.871060175636607E-002
 -4.141671633504920E-002 -4.510993745495010E-002   7.97186896652985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.90344765657582        3.07848988504010        5.65141550103334     
   5.97567428208990        3.05213529634195        5.61689272300956     
   1.64516882458577        6.82311081376546        5.92429213159611     
   2.10966106717293        3.27344005360568        1.76208723425886     
   5.63267646178655        6.91044979241911        6.04792965781565     
   5.72298497011804        3.01304210639668        1.66312120149109     
   1.41859614641354        7.00735074024574        1.78123656664420     
   5.82032955953106        6.88966011685978        2.20707855848798     
   3.78720531031554        5.00762229017214        7.79967304100919     
   7.77781112502253        4.86233889554502        7.73525629734583     
   3.67605028477072        1.08782124143847        7.88231716303427     
   7.73575652956558        1.11942177595232        7.69229093266289     
   3.79319851278167        5.03968049582636        3.85535483643574     
   7.81458330563937        4.78966573985252        3.76284014506782     
   3.80302291621933        1.05607579375884        3.83564049405266     
   7.89581649452683        1.16264168913495        3.83376001131456     
   3.37705879449183        5.15344124505436        5.80318431369040     
   3.60277312555739        3.05270697035493        7.75129119702842     
   1.78577417795574        5.20848650235151       0.318857516974152     
  9.748229601485908E-002   4.63056892076838        5.83272527190045     
   7.87806099438582        3.07004303964749       0.190188416754712     
   5.79493044017571        4.73399567593830        7.49916412769598     
   3.48475104145864        1.01435416956571        5.81578089566990     
   4.20506723846511        6.84572560585823       4.088037969540419E-002
   1.68242176027786        1.16572509467288       0.364165792786769     
  5.505743474491310E-002   1.65888159023351        5.79550345807846     
   7.90187047496608        6.77150813153886        7.32025325867249     
   5.73147866966642        1.29473613567186        7.46503637002343     
   4.11882539413143        4.78108566155109        1.79044547380195     
   4.09732965156026        3.11442313768277        4.25629832046545     
   1.80154569571108        4.60573749968256        3.53409437504058     
   7.48527061128075        5.22553393670911        1.92337024392319     
   7.39864364933655        2.96411513352044        3.45773669785923     
   5.85966092219407        5.27733747046893        4.17128841249632     
   4.17144810722354        1.41200901312036        1.87715103026250     
   3.62187665419201        6.90780247853536        3.42050122100088     
   1.72979592068867        1.59984121289271        3.71688726300569     
   7.59184668127953       0.761655325865632        1.82450058733569     
  0.116987563654560        6.92964893405427        4.15180537221640     
   5.78947644776934       0.990403569101784        4.33958469041159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.386237398357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15954178686438       0.256301898448502       0.436427851980573     
 -2.759703585744037E-002  8.646115333336316E-002  0.801584690908446     
  0.351364456861873       0.316892063691737      -0.683815520076824     
  -1.28836431254365       -1.48085993562199      -0.505647224225517     
  0.508346463548611      -5.014269065236553E-002 -0.241955674201008     
   1.88857228428301        1.06021644545059      -0.616103242845646     
  0.822717307401630      -0.276425854781831        1.71085980423763     
 -0.454979348347712      -0.718221324917647      -0.386123391964099     
  0.317724696299908       -1.10781794745811       0.392363069694052     
 -0.252350834827180      -0.998134915642594       0.421059809659997     
  0.945202553830447       0.889580914466252      -0.873310734264091     
  0.300742063862349       0.797990624412798        1.13268878927439     
  0.500091576969755      -0.665748756126545      -0.402384412099330     
  0.215820999102525       0.636740375744203       0.492453170961001     
 -0.134591001172417        2.06219720577054        1.00040076843991     
 -0.743899364476695      -0.756304910613739      -0.575986551071555     
  0.143362206617430       0.933655651742534       0.544047961403024     
 -0.395848636180226      -0.131589770299754      -0.302906895384350     
  0.178998416074695       0.132872363796811       -1.14250520540517     
  0.104483559150975       0.510413865822822       0.189555669704598     
  0.106548832114597      -0.626444595443707      -0.188578302417061     
  0.279087302550813       0.373190373672899      -0.334903558974002     
 -0.733576365346004       -1.19130200661360       0.617924792977148     
  -1.06734381783791        1.08263222058207       0.125990150798440     
   1.00092139395736      -6.527442741097059E-002  -1.14510203382405     
 -0.311673922477034      -0.571858205820019        1.13695031241265     
  -1.12706140800481       0.449601586850639       0.656475405571320     
  0.457366655844099      -0.139193863645312       0.181911464053860     
  0.280691015429939      -0.281655921731984       0.840457600307505     
 -0.758800067479241      -0.106868869742559       -1.37335707317128     
  0.307143840487771        1.14826262550161       0.892192400399584     
 -4.206800227632510E-002  0.367522671332194       -1.32114567721588     
 -2.791080189688416E-002  0.570709082891024       0.172541039105504     
  -1.02615326235341      -2.185980509548273E-002 -0.111470037444167     
 -0.894132586325191      -0.738860108851004       0.183274832812507     
 -0.540033859274314      -0.373159387985668       0.951129856505214     
  0.740282399297796      -0.340377339025354      -0.878981601813779     
 -0.898301068176650       4.215145979504984E-002 -0.283662186229380     
  8.784822581340855E-002  0.128859236323949      -0.202203285374745     
  1.028563761250310E-002  -1.20836361044913       -1.31764559608944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7733806014554        10.9247300944104       -21.0729663463693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.2504196828799        4.34506736868537       -6.50636709991459     
**************************************************
     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
--------------------------------------------------
  4.405037897478044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04143585939264      -0.117335093490322      -7.630324540975801E-002
  4.819334434170786E-002   7.65298224937992       1.526620187189527E-002
 -4.132234484581108E-002 -4.500715064919174E-002   7.95370438920510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.91856092151881        3.14216206717967        5.68877255592775     
   6.07317853677401        3.06513819751400        5.62830714839338     
   1.64317815268706        6.92358900251564        5.93110139970570     
   2.04843917093369        3.29439222385668        1.74493171834545     
   5.59551786114211        6.99074145835259        6.09171040470895     
   5.75370076484734        2.98484491957435        1.69191947355835     
   1.37227404591805        7.02885926704164        1.70587090270806     
   5.83425708639543        6.96023355102502        2.15782536098828     
   3.77909867766086        4.97124260597803        7.72534146454842     
   7.75839433644144        4.82348493822272        7.80803073356853     
   3.76405730529359        1.22727256588399        7.71068978121415     
   7.74360686324910        1.19779255411864        7.80450929658746     
   3.77869845554182        5.11785274068848        3.78830443150252     
   7.79522613534841        4.93507966641070        3.82096180245045     
   3.77245362741635        1.33170785206512        3.83800448965977     
   7.84903854658338        1.04595198247387        3.83127785440559     
   3.51720863346998        5.35085837899437        5.83613471022845     
   3.57143274512966        3.11465389398003        7.56300330446949     
   1.73819440909998        5.23979614710117       9.265243161353066E-003
  6.206078019450083E-002   4.79892092691644        5.89594152888412     
   7.97272692504665        3.02698370471585       0.123949256861631     
   5.79838730884488        4.86374929400329        7.62071368551400     
   3.48965422624242       0.908207267624958        5.80749648221785     
   3.95883764914092        7.07079425911952       3.992503350864175E-002
   1.86548417577164        1.23521958075070       0.248858225374346     
  0.105970049520583        1.50877085468849        5.92665592426983     
   7.70417312184419        6.93175614552831        7.37743153160528     
   5.81074895066939        1.39437080472602        7.45740382870803     
   4.02594476454730        4.78200930622392        1.87452057507441     
   3.96324293418090        3.14121244579102        4.00806366020548     
   1.76367291595799        4.72984249307962        3.80051558386189     
   7.59262065941874        5.31889992578104        1.77218449314639     
   7.44453616556685        3.00849108840522        3.57143040455158     
   5.71869303354340        5.31709492460282        4.06729637035832     
   4.06996996753292        1.40288978384812        1.77488783552882     
   3.55383500918637        6.98031503677379        3.48569601240190     
   1.76403622683272        1.32717753346628        3.67300428259438     
   7.36333727635208       0.837807551268250        1.71085658195422     
  0.129679398516976        6.88636196043439        4.09523668918901     
   5.76017571719085       0.995610912262136        4.16204594035199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.632803035922     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.347081009319112       0.124667562973380      -2.086787489613907E-002
 -0.351731342037103       0.155364573480652       0.249322876574656     
  0.472886007852255       0.123187113486139      -9.088574159400323E-002
 -0.379623917746122      -0.897624110507669       0.294090043618456     
  4.817688539784362E-005 -0.383847185129897      -0.539906302819767     
  0.631090359174737       0.853170875159052      -0.110757193343504     
   1.92406061039287       0.576800118071564       0.814270479540089     
  -2.69013390373415       -1.27697216990071      -0.310569659730929     
  0.195962954189562        1.38735675976587       0.977390151370695     
  4.028292895167110E-002  0.895468199619634      -0.932856239924995     
 -0.380672767732135      -0.463502956553230        1.38733660478730     
  0.907537568588750      -0.860907056796919      -0.944913165112996     
 -0.191061884377193       0.232866359246835       0.960158355202198     
  0.260879561557969      -0.216177743130238      -0.139933303530330     
 -0.553359598598364       -2.74060103727764      -0.497845654812077     
  5.859250420047804E-002   1.16651971744122       0.277457627573002     
  0.103817759041384      -0.162780065057903      -0.295729018401703     
  0.242864711651296       0.199882162832611       2.559261693348954E-002
  0.326760177080185      -0.126976745279988       0.710746765357205     
 -0.451681174555486      -0.716214169119007      -0.465633772260260     
 -0.322469963313309       0.910764535697544       0.323367776880323     
 -0.287669228763767      -0.462464726143457      -0.610253793850008     
 -0.160975360399045       0.697098227000946      -0.419685702278112     
  0.464023483631167       -1.44041141933179      -0.119026642099917     
  -1.02740643659516      -0.377935331977551      -5.071861830604342E-003
 -0.112934298074891       0.194537776590924      -0.910966690186871     
  0.220617633142454      -0.495321231500231       0.740377765887327     
 -0.512793910814647       0.429427662015054      -0.349848014557974     
  3.290511324220758E-002 -0.555433029432614       -1.05555064024086     
  0.254036279694477       0.715401706579378       0.378392569879905     
 -0.208889873830045      -0.235305396537982      -0.790763393503231     
  8.925176589655417E-002 -0.210022067485714       0.676057706245626     
  0.145368269762051       0.144045500723984      -0.198517212508209     
   1.03644691323219      -0.160699237247682       0.188205374783014     
  0.311917672113474       0.980007159241545       0.572536341134305     
  0.244993748690315      -5.323806139710632E-002  0.270898430189196     
 -0.718520420560166        1.16160612980818      -0.470899926274374     
  0.998526230500241       0.465220112096858        1.05983706786872     
 -0.960408875260746       0.914654432032053      -0.545966720491709     
  0.701654626706120      -0.483277868394418      -7.537017562108614E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.2759522919061       -27.6236364526784       -42.4173670175117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2287081054851       0.661897424787026      -0.738839641273849     
**************************************************
     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
--------------------------------------------------
  4.405037897478044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76367608951532      -0.156163833996214       0.263506672846469     
  4.819490226934850E-002   7.73677647729327       0.117401560089440     
 -4.082076731147241E-002 -4.446084632562492E-002   7.85716099479936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.53582328739898        3.05050417322845        5.74052836218223     
   5.39506269629858        3.00275314395197        5.84376147635305     
   1.47158557217611        6.92529978332928        6.01212948970854     
   1.60835871727395        3.27338994260130        1.95982741158173     
   5.37515986750570        6.96885126230587        6.17329984741035     
   5.47037803224247        3.24291505073672        2.14107457219341     
   1.29619927537522        7.04944128930748        2.03697810734152     
   5.32206241109551        7.08301005691665        2.20300451704217     
   3.40098319077471        4.97512309862168        8.01668879142557     
   7.25719678472708        4.92833905327831        7.99092355001862     
   3.47007952327038        1.05230906762229        7.94017254845873     
   7.39698894645929        1.16899945517376        8.06124765236424     
   3.43977236446073        5.06442019484466        4.03387379129998     
   7.23965694848428        5.06540135301145        4.18799400365979     
   3.42875619146195        1.16191997189183        4.01387431488235     
   7.25039681269275        1.18224174364724        4.02884017363723     
   3.29439765600733        5.25190812454225        6.03482001806695     
   3.25231204320780        2.99959914993082        7.56432572183639     
   1.47855433574817        5.47554970056333       0.372728252573204     
   7.54015596960682        5.01325014832670        6.11041771929320     
   7.73674252752580        3.05445904333789       0.339528381535080     
   5.36095820618448        4.73614220780415        7.85197604354356     
   3.28710331928233       0.836691696560534        5.94440950520983     
   3.86317132501544        6.98462027334540       0.506319164304392     
   1.53199445859891       0.878884805765202        7.92046841712308     
   7.28520694810885        1.25663270003285        6.00001144875185     
   7.05907424645081        6.87666323591347        7.89451619895206     
   5.54642686055981        1.29832161656713        7.93400344204602     
   3.74837615495198        4.97271336671342        2.11070316023510     
   3.85464039020023        3.18575721397176        4.21014046882248     
   1.59226263942291        4.50921839843063        3.87305695785407     
   7.08594535579009        5.20210006263296        2.12573206167278     
   7.02033225251208        3.18632076122543        3.99575890800796     
   5.42798468054294        5.57312085860786        4.18869282863762     
   3.55182722915747        1.48235543488191        2.05981646808138     
   3.19910227750626        7.04678043933857        3.77538281008012     
   1.55402527775774        1.72660034931228        3.93771626596393     
   7.30862265533580       0.938464230868449        2.19811882079623     
  0.154208675144100        7.15148112925463        4.09647374765760     
   5.37500478978895       0.922887160782064        3.99303699964460     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.567759463753     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.299911198229319E-002  0.515106663058537        1.39088597938215     
  0.292634868456598       9.453879331899885E-002   1.97379631272412     
  0.344851452577389       0.369530480683017       0.419456785492453     
  5.063593911156806E-003  -1.07083650647491      -0.338617003975391     
 -5.224512588513460E-002  9.794146436253450E-003  0.362337844878601     
 -0.321462457369320      -0.354452807356752      -0.956110631632624     
   1.11214993184650       0.414643615548267       5.076947507850441E-002
  0.595590839219280      -0.395503728688743       0.390567143552145     
  0.743960717615405       0.463619910318451      -0.732123612051419     
  0.543228566810396       0.474277528806495        1.40651883757060     
 -0.116757729898972        1.69321851204790      -0.311529894289525     
 -0.630692578461442       -1.34268946428751      -0.412527891751379     
  0.731393231938148       0.998381329786143       0.222703551898930     
   1.83453856924356       0.563717855437698      -0.156213634249040     
  1.846656093429444E-003  0.309671846534200      -0.669218331870095     
   1.73152652857496      -0.506139104422793        1.49337492296380     
 -0.234103843732956       0.405840580275637      -0.283738654568218     
 -0.320181521518857       0.916892658328836       0.681099473089780     
  0.870908505606506       -1.12044170189576      -0.857371451762278     
 -0.420256674456293       -1.03942576510195      -0.721551951220476     
 -0.231461099143764       0.763146928061150       0.248064334027643     
 -3.271381081252502E-002 -0.540265302557988      -0.849498301395454     
  0.813205754153238       4.757068348656567E-002  2.507156016867823E-002
 -0.967463813883829      -0.442870358307412       -1.45309798712615     
 -0.227879460145189      -9.790340526215617E-002  8.711546866406342E-004
  0.220925736339512       0.467205204016340       1.727766038870118E-003
  0.351024684355124       0.332817166848484       0.276875148307513     
  -1.86678405643493       0.569785525166124       1.407164135623792E-002
 -0.379351366916959       -1.29845043640852       4.233135401225784E-002
 -0.130129741900150      -0.298427024624261      -0.172551360993613     
 -0.740761744156075        1.66069880724084      -0.287225724849463     
  0.171718080553478      -8.939078725159123E-002  0.888023325438477     
 -0.632357219660970      -0.738214554484793      -0.254207250628399     
 -0.445325748868003      -0.453273497031930       0.515304475776074     
 -3.458938889500799E-002  0.394531136563676      -0.595281615657829     
 -0.684208054687248      -0.672088402291548       0.370907017151337     
 -0.459566499344776      -0.871109214201405       -1.07043854930280     
  0.209702849178560       0.533008052405627      -0.968288875127638     
  -1.27241104604388      -0.610380412756753      -0.270186129562203     
 -0.314143582220025      -6.366758022853736E-002  0.591216551222705     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.7258437242154        2.20938179646280        17.9892014209609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.90733899817101       -3.70186004728812       -12.0506179908763     
**************************************************
     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
--------------------------------------------------
  4.405037897478044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83539215813153       7.770329261247731E-002 -7.762010921661056E-002
  4.927378655401098E-002   7.86788474056471       6.857998211214837E-002
 -4.012913777828443E-002 -4.370754264186155E-002   7.72403648615146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.856779821552991        3.13360921817986        5.75133833032835     
   4.77244127690825        3.24339982204822        5.66910770126446     
  0.974349624438537        6.86481150896558        5.34806742672489     
   1.14845853893874        2.97369604531204        1.67278287332134     
   4.84339882561771        6.93319164919784        5.69918707629901     
   4.89671417180093        3.04691858367535        1.80993205504108     
   1.12424873821614        6.79212987925666        1.78603938475745     
   4.90162231660898        6.86705916989705        1.82884920757449     
   2.85965774679649        4.98082117984691        7.50730076416704     
   6.77365868328594        5.00820418051965        7.60022060861533     
   2.89481585257626        1.14137425952262        7.50820870297639     
   6.67025673362667        1.12946510734915        7.47222378433126     
   2.91095074576136        5.02449372972883        3.69095478993601     
   6.92188859549043        5.02559652646910        3.70430530367023     
   2.90846557421503        1.07575815999645        3.72472883687113     
   6.88492674134943        1.26700944089125        3.71610679636590     
   3.02506399011666        5.47353629729804        5.68769180344771     
   2.72342359215971        3.00190834772187        7.30695929117896     
  0.913367724268217        4.92858571980525        7.51763240340398     
   6.86022127886910        4.84736096829247        5.58047906305554     
   6.95098966343746        3.10712562968239       3.872839891902116E-002
   4.87279625812133        4.86422741401987        7.56686987635710     
   2.71215471969704       0.895294420209095        5.60768853289541     
   2.98686661045109        6.94458918665841       0.253266062632861     
  0.954609677703670       0.997786200719289       0.206791328259887     
   7.21575144748244        1.47116715850371        5.60627653832849     
   6.60141890857922        7.16272498406222        7.37234977513429     
   4.79711482861435        1.29405544544806        7.16285578222012     
   2.96065392022004        4.71650240154330        1.79004649289874     
   2.88788277724729        3.08185980507820        4.02123889734254     
   1.00017831112722        5.29695112204982        3.75279330991167     
   6.87994846167208        5.28487648865899        1.78953663519058     
   7.29822171490757        3.13929538279837        3.46428648207375     
   4.80440519395363        4.98646101856577        3.69250403456993     
   3.15253712557670        1.44062933173930        1.73980845254550     
   3.03195335184080        6.96878410465492        3.62215047259794     
   1.01449231036966       0.763534657917743        3.50446796821208     
   6.56386563792020       0.990451937753457        1.83437105575856     
   6.70539510464766        7.04484982664674        3.83199357792854     
   4.91502959245738        1.32801508852659        3.99523084692828     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.619195726773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.597112748245209      -0.778866616894789      -0.494318604633850     
 -3.019911696658964E-002  -1.29144313935002      -0.578950122055081     
 -0.343144018581139        2.18073586117380        1.91643816602842     
 -0.886484143782101      -0.935421324144396       0.369694707110548     
  0.504943409296664        1.53204643942056      -0.696195056037191     
  0.716706262708350      -0.387496912498141       0.284665991405692     
 -0.775763532148661        1.60134463303511      -0.774175794020681     
  0.763458582365199       0.834300106355932       0.521369670519252     
  0.461272685412095       0.254845366856568        1.48144268170351     
  0.794894411464317       0.503085216393915      -0.385914421556470     
 -0.851701053863099       -1.86963665538809       4.894993827514273E-002
   2.21717374891740       0.765076784144506        1.10586901447386     
  0.673086671706584      -0.358037186927638       0.971940815929327     
  -1.01835297595167       0.714999993276665      -0.844108581953608     
  0.511297457093484       0.587887654232586       0.250624824777257     
 -0.169742465606723       -1.39596284552259      -0.941610978797193     
 -0.628405794990803       -1.00788418836880      -0.415054085751259     
  0.207408866409278        1.24099509965629      -0.268070702553561     
  0.283730138230688       0.536057019305741       0.539432199918422     
 -0.605591715968913       0.280009163164960       0.754826864830615     
 -0.310612129295341       0.417431471276296       0.266863307743727     
 -0.777153863263558       0.152180853317527       9.030070530125812E-002
 -0.525710492869267      -0.760619175509887       0.278073227403266     
  0.655825028439752       0.447587740526844      -0.235854605853843     
  0.131312993283154       0.205283982923341       6.152708607681726E-002
 -0.698345694714883      -0.725684958027435      -0.259585073152163     
 -7.049144839068387E-002  -2.29088888974421      -0.179321991279192     
  7.844251902151625E-002  0.276367941920976       0.338746283338698     
 -0.333563000217387      -0.233059106680739      -0.739762041316158     
 -0.871747139241318       0.525659000437565      -0.133895534870118     
  0.178700601546733       -1.14775821340986      -0.432733772629505     
 -1.847045615139731E-002  1.648100532255747E-002 -0.469068880010495     
 -0.459775720092159       0.303100551580369       0.104936609040793     
   1.51590963907497      -0.503140682633408      -0.226624454313984     
  0.427001061864808      -0.233251189391033       0.342279810388467     
  0.483629550205344       0.280632213553573      -0.967144739128190     
 -0.412472947918366       0.230518087550038      -0.388394520275649     
 -0.949889757857460      -2.254210428128670E-002  -1.05095868715047     
 -0.343951904190213      -0.368159452495729       0.940935587485677     
 -0.130817338534428       0.422725561256232      -0.179770532506063     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.51224859148240       -13.0538177150692       -1.88958062014648     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3317500830698        2.91693911128019        15.2399495507363     
**************************************************
     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
--------------------------------------------------
  4.405037897478044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96482228902606       2.128081980473367E-003 -1.855737074884893E-002
  4.747631420478768E-002   7.66303595481507       0.166525048341644     
 -3.973217245248832E-002 -4.327517903139343E-002   7.64762879769328     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34982767865652        2.41354700270435        5.14300701496316     
   3.51993937433556        2.47739076667647        5.15700250891718     
   7.24021514712367        6.11581713901886        5.06211473263030     
   7.30340625841006        2.16154652311041        1.32890848525867     
   3.12464122010521        6.28443925370598        5.30600749966751     
   3.33355512113186        2.28211481930184        1.35667491186389     
   7.59917887196061        5.99202217769256        1.48741175660966     
   3.27869617238872        6.13766885270383        1.40755974684651     
   1.44175711311333        4.24681818360054        7.10183663592634     
   5.29478505831094        4.27939688858597        7.10166093907352     
   1.34846410065712       0.441665877941625        6.93444342368922     
   5.28431723804151       0.432992024851056        6.94764665279249     
   1.28922638782464        4.10773362460866        3.34698085093956     
   5.23329541281332        4.33396621345783        3.27281075308015     
   1.29867128649609       0.423402948722406        3.15963447813944     
   5.20236175127032       0.414271352687740        3.20816476177703     
   1.24372656091354        4.58383453590024        5.15013851114576     
   1.34413818834064        2.35719653824212        6.74075981251246     
   7.38090419853807        4.29786912868125        7.12053274685387     
   5.47796313499466        4.05001856353927        5.16065273117022     
   5.21962659752781        2.35562440134953        7.19142798578597     
   3.36611962096890        4.41947383467106        6.95574032077135     
  0.968581382676860       9.286920091731433E-002   5.13934531997371     
   1.55896715811810        6.23169185151524        7.39376249070098     
   7.26226578241815       0.443063931906481        7.27422504206066     
   5.78033829904838       0.608615091184967        5.13344481135452     
   5.19760282088736        6.21843047234622        6.83845251570320     
   3.31418837701827       0.457472811236550        6.63087476322580     
   1.47692659974465        3.89072496167738        1.35397150459525     
  0.844986798342121        2.32527284713523        3.38071266497344     
   7.34172847403584        4.40906464365911        3.11389313999640     
   5.07959595074003        4.68362807504271        1.37010908877617     
   5.33119290879683        2.38971888366629        3.02319283350222     
   3.29707777991861        4.10447289634171        3.48301532490313     
   1.60013500725433       0.613789130291606        1.32626438178338     
   1.46428537389803        6.16526622232567        2.91901654501876     
   7.30395947462189       0.165353226985308        2.94142064747474     
   4.74369931922985       0.210882622949127        1.39471981114451     
   5.09926427545479        6.19299580027589        3.47649128841798     
   3.22052145999748       0.688381682968164        3.56491257209098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.068232549253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.492328008703438      -0.275398044929562       0.876274600463796     
 -0.285630143347107      -0.566430697938449       0.585222703327791     
 -0.808876785075782       0.213540591512754        1.12853446918586     
  0.243128362830708       0.356491059540331      -0.287163392367115     
  0.746266999710527      -0.127007366254333      -0.575977295617224     
  0.400994128754551       0.379132913325605      -0.179504594404811     
  -1.09406323875100       0.740331020486751       -2.13275294612231     
  0.700480066663283      -2.167891354850309E-002 -1.785386347628974E-002
  -1.01343869771504      -5.312570084554425E-002 -0.219401854921832     
  0.516460907978250        1.19059529620230       0.319854001888925     
 -0.699595906077032       0.181727782723469        1.27040673321813     
  0.137100999730633      -0.902465416521453       0.891163622345914     
   1.23095855671086        1.81827133713768       -1.61952606254887     
  0.763274891718203      -0.153602734039943      -0.381628036123755     
 -0.404227733429486      -7.177263434765091E-002  0.910833156940138     
  0.433131985789452      -7.729275077711092E-002  0.611852298897082     
 -0.229921473071402       0.129332720991443       0.749673740477528     
  0.166743445046242      -0.179733656010543      -0.199094273497845     
 -0.304936096174272      -9.468101921932735E-002  0.398504220024207     
  0.237801465376141      -0.201767588049525       0.188035601565605     
 -6.327772519376418E-002 -0.166905593138875       0.715294055831854     
 -0.587510406450087       -1.05828704414147      -0.228251836465619     
  0.149924377974496       0.441170835071556       -1.39455877214193     
 -0.819396097470129      -0.941990708065643      -3.144034054310341E-002
  0.308531018324070       2.736514137964336E-002  0.624914551419740     
 -0.608771885744025       0.222416906088623       -1.19250892171821     
  0.712789259364026      -6.744505697810034E-002 -0.278182434143535     
 -0.210139281165456       0.469135393549084       0.113962801729290     
 -1.133201992639147E-002  5.057531316497198E-002  0.397906055653732     
  0.678102549246014       -1.03491805397272       0.164423004753307     
  -1.18707715903085      -0.181486165527518       0.661992783313081     
  0.840225172303548       -1.34312395828377      -0.365088780750197     
  0.422276981932638      -0.437968456640002      -0.394045353453608     
 -0.598750249538913      -0.131651794664386      -0.393680186000197     
 -1.427025050085900E-002  0.978863803036622      -0.943990208152516     
  0.393074510680200      -0.931635108896714        1.28613734641405     
 -0.561476376525015       9.462902008530601E-002 -0.585863041011992     
  0.776644137433701        1.31567018031375       -1.44105001995570     
  0.104841405330410       0.291904980060336        1.13457359951276     
  3.637618360801714E-002  0.116546472271161      -0.161552259452266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1907603937503        37.4652334874457        48.4119395596210     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.96691756989516       -15.3367492214014        7.47855837828804     
**************************************************
     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
--------------------------------------------------
  4.405037897478044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74620225507038      -0.184266540057177       7.943367290150526E-002
  4.954156842072772E-002   7.86484574708180       1.296578235934889E-002
 -4.067724300404726E-002 -4.430452363534305E-002   7.82953550754017     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13325556445840        2.24846029471749        5.21160006202801     
   3.30667861739674        2.07939046007819        5.14536350849733     
   7.09543661118882        6.19963849186524        5.13572360818020     
   7.24003712420075        2.23081568895325        1.26915186896855     
   3.18697855027560        5.96277015295284        5.23649975738705     
   3.30673018331048        2.37382729641233        1.31534511986186     
   6.92465552656022        6.12699739109397        1.36063919823496     
   2.98864721352571        6.32060050349034        1.25505593251305     
   1.24231560766159        4.22335556509198        7.02489064874468     
   5.07366180606662        4.17183665804716        7.15246956313076     
   1.17394754250045       0.377771708238538        6.95928899387231     
   5.04126858287286       0.100673951598856        7.08088352014433     
   1.25770596303114        4.35351671846394        3.16888938139886     
   5.16969007586737        4.17192817521104        3.21595324280638     
   1.04934642853541       0.398585694919253        3.08915656051007     
   5.01243246327542       0.262330432175860        3.23490469837434     
   1.20741662364337        4.57430936055152        5.03479335131482     
   1.53897456982066        2.29715051127776        6.87433902527414     
   6.99836483936179        3.71584298155960        7.29292808282722     
   5.43737357038703        3.82824388947136        5.08858528279569     
   4.44402505435456        2.11718298712691        7.22238695359778     
   3.22629710979733        4.57833469655996        6.99614120454499     
  0.903743847418945       0.236074465890175        5.14661563461305     
   1.02334767282751        6.19622386164517        7.18999456384921     
   7.00227668119950       0.595237753996996        7.30535251137307     
   5.30146583014517       0.493610574402107        5.26517967501145     
   5.45100398624569        6.08018294544897        6.84734462937164     
   3.17770001231488        7.74431061600768        6.74758348845094     
   1.52562170169147        3.94805044408672        1.16143778407103     
  0.824466585632684        2.37699234823810        3.36265897137927     
   7.05078093976992        4.41101920776804        3.01060600266347     
   4.93510249819634        4.47852858544085        1.24563985421126     
   5.19539744775019        2.24500721403475        2.80205675506642     
   3.24791822720561        3.99335774431895        3.35225637994601     
   1.49372931119665       0.816306426873252        1.18329538772925     
   1.30984901045464        6.34325331834129        2.72832307882239     
   6.89550580857884      -4.207941394813572E-002   2.97362890295607     
   5.01018863412708        7.64488915592241        1.39227391197868     
   4.92538628984906        6.12806751026841        3.56490951961816     
   3.13110280010431       0.693201272626252        3.36566401674252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.734992774276     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.393318868912803      -0.403860531573117       0.805504859415462     
 -0.290892702863516       0.971627196962682       0.413788457268573     
 -0.656710430879297      -0.873051837750135       4.697598436914686E-002
 -0.228868229270902      -0.307528514854620       0.197722337048548     
  0.424901988842694        1.07928847525321      -0.896229746794168     
 -0.576521071514177       0.157984481835451       0.138278417656766     
 -0.363765142420401      -0.146927481273238       -1.23005541032531     
   1.24157846230151      -0.558156454698036       -1.06816387345600     
  0.260814534280705       0.199822833454053       0.743978856724874     
  0.794233172771295      -0.885877646402740      -0.309697100712987     
  0.533342682932583      -0.115220907285739        1.61252465932350     
  0.322396451008816        1.21473122545786       0.870491314439144     
  0.201552239928376       -1.08697311132007       -1.24301280078753     
 -0.944355496661619       0.257781232278577      -0.660745089865316     
   1.53279598129442        1.07881329793745       0.413915469505712     
  0.117407476497939      -8.231306557358689E-002  0.401451089039653     
 -0.883515017696682       0.176245451561934       0.634718273505685     
 -0.437519223876541       0.476277096748684      -0.847006597348776     
  0.149720153633227       0.359138027336395       6.844327662406033E-002
 -0.962702301816567       0.300093868183459        1.00861282746841     
   1.73353490002806       0.185734302853658       0.292295938152790     
 -0.723624433958223      -0.462627832252820      -1.963595203512044E-002
 -4.075574798429624E-002 -0.153245208627538       -2.01602198400769     
 -0.441755745997095       4.753822765869632E-002  0.633204303279591     
 -0.127977874236632      -0.482459902202815       0.224077154468689     
  0.426352105673711       9.082521115065532E-002  -1.78250404918529     
  7.725807592266461E-002  0.248106040479356       0.296808362405910     
 -0.488409785235448       2.140836830871189E-003  0.598726266719614     
 -0.805984906553423       0.957376093536245       0.500988524624404     
  0.479651049127330      -0.110560711496006      -0.410256523483046     
  0.927648125197186       0.107757457498844      -5.826686895682484E-003
  0.281740237708947       0.391033016160520      -0.235417931474863     
   1.11376893839494      -0.659700384029724       0.584997471504380     
  -1.13667147802157       0.203370016403017       0.554200594330704     
 -0.741323548267220       -1.34152621894585      -1.030622371345640E-002
 -0.175893266244205      -0.257402853478795        1.05174802647866     
   1.20113927045892       0.141654284113219       0.543362532908798     
 -0.813847138667477       0.435547819221302       -1.63808361925090     
  0.209720268506066       0.166447171463525       0.314829057733185     
 -0.793505142241291       -1.31826706348891      -0.579583865817608     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.0156764567860       -9.65295192236908        22.0000768001399     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6479652834906        4.73765509831114       -9.46400871886921     
**************************************************
     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
--------------------------------------------------
  4.433254616049866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76238590398773      -0.166863797307915       8.837166026962628E-002
  4.874342041583084E-002   7.77502113698858       5.784628435002382E-002
 -4.055781570789847E-002 -4.417444674049099E-002   7.80654820096716     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95985828825874        2.10487631074040        5.08651408275434     
   3.19715136046303        2.24904413910718        4.82074836160691     
   6.94050813388404        5.86269580794127        4.98963315994093     
   7.09316270415014        2.10921315394282        1.03527130926281     
   3.22270497755512        6.14692335393208        5.12611775916911     
   3.13737556550844        2.17598218960887       0.936139390641716     
   6.93682195959229        6.20905750215748        1.18788501677020     
   3.09316776867696        6.10531095725245       0.984076488783955     
   1.28945517904347        4.22565719981276        6.92238834737691     
   5.20854828814570        4.07061347704771        7.10171660036163     
   1.08389725548531       0.322487438972918        6.82587917680734     
   5.03050168099178       0.275026389837176        6.97058097319475     
   1.33706675886136        4.23806530409616        3.06565833088586     
   5.09775047594986        4.11688363296178        3.07896776028956     
   1.08487761306246       0.276034390419366        3.15258549117231     
   4.94723576635342       0.233382295136057        2.97977365272897     
   1.35987417439718        4.69360113264727        4.94487748845659     
   1.50163154240337        2.29158756729172        6.43331297956648     
   7.19548887550203        3.86766013527947        7.05756608041614     
   5.32763124182211        3.81376240534674        5.11744888352104     
   4.98379474688696        2.17885073446739        7.19971478553982     
   3.32188221982392        4.35951010092186        6.94711068310801     
   1.22257723462688       0.127893444016593        5.03413594100194     
  0.928033261778146        6.11437569946079        7.27673342906717     
   6.88047728421086       0.510107470920181        6.88716053572286     
   4.83851685415673       0.427689279053248        4.86504525938107     
   5.13324115142214        6.09566189050644        6.77722192892637     
   2.93436477287193      -3.788073019349283E-002   7.22165129226119     
   1.39990851906444        3.83580240995643        1.02028161826783     
  0.913986010565031        2.29939236791100        3.24837686286444     
   7.00301772448405        4.39008572327237        3.01233225277903     
   5.05729989865045        4.44978717975023        1.14671649909152     
   5.38457555387222        2.13644814219940        2.85287304336703     
   3.20596962764554        3.70756581868061        2.97374846319942     
  0.954406020486751       0.519390584803189       0.840446371609617     
   1.46149633911602        6.16217609041932        2.68890503951193     
   6.91911026913808      -0.107273843824117        3.35399863193022     
   4.98778608498390      -9.654848824862257E-003   1.06759873010322     
   4.81597178980779        6.09330817698320        3.37864554035824     
   2.96717206421208       0.531876353491396        2.91536227916858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.675978199768     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.414253800720341      -0.305123776690651      -0.939138111810085     
 -0.152231952592077      -0.353002594650443       0.106183076939023     
  0.330372703007885       0.247465508502822       0.481547465392285     
  0.102210152289932       0.964288892265650       0.999124752186788     
  2.030065140000915E-002  0.737133910415496      -2.312827543641919E-002
 -0.622278757388860      -1.037310397041113E-003  0.572441720573955     
  0.742457279537356      -0.867779256392092       0.177893059107876     
  3.967984997417897E-002 -0.667225745643697        1.02486883805795     
  0.363633965947251      -0.416688808423475      -0.281709175388979     
 -0.414276536767496       0.934067895415752      -0.995271458479805     
  0.226892569710884      -0.700725879360049       0.322816526437171     
  -1.45160203910367      -0.976385572120454      -0.775690012331611     
  -1.19956809617898      -0.250433342665240       -1.31768361608714     
  0.583867364593393      -0.319330022051799      -0.396419949641912     
  0.515650941072242       0.380659533608945      -0.886353399745515     
  0.434681086766490       6.352895333551646E-002  0.694705138213221     
 -0.549794972196015      -0.363159597237852       0.298244810091179     
 -0.286465338365039       6.507031730605133E-002  0.684919931004968     
  -1.45924135378017      -0.487428334886842       0.102264821637837     
 -0.600360085633343       0.491133432117585      -0.688127938855778     
 -0.518562148979892      -0.724301036019454       7.399609042366606E-002
  -1.44561052977584      -0.281705387664100      -0.443691812916717     
 -5.452624082523739E-002 -0.775816217909284       -1.40552928670487     
  1.382762244462164E-002  0.129665477681290      -0.168260555515966     
   1.18614033868527      -0.289904664023567      -0.210791941644897     
 -0.229422655201420       0.589655828996308        2.07567194413559     
   1.07344541664994       0.203756924879454      -0.263406604321684     
   1.41961062599641        1.27688879785112       -1.60272306592991     
 -0.244565088892201      -8.830953381127178E-002  0.428203941818410     
 -0.218800178109957       7.929642156602638E-003  0.205011742153197     
  0.545641199430280       0.362074014283363       7.544108501415843E-002
  0.448279890593510       0.183011580526188       0.227145960753587     
 -3.569627785046415E-002  0.207869396710288      -0.459439782184112     
 -1.031483279377756E-002  0.639151534154543       0.526867595112405     
 -0.437114516019523        1.02066365966764        2.47117554271666     
 -0.231637148484246      -0.324972883067446       0.459700872241887     
  0.197096715592339      -9.343592614802701E-003 -0.950946146851060     
  0.640489491390130       0.221560782979064       0.298014647640097     
 -0.131593736682317      -0.970762229934688      -0.191647065743764     
  0.995882974761058       0.468423161432374      -0.324638896245283     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.4917907146773        10.8671433383018        17.2503286268208     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.29659170957977       -4.61489278067122       -16.2472198328320     
**************************************************
     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
--------------------------------------------------
  4.433254616049866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73334137866211      -0.229538000495630       8.646335588809589E-002
  4.890861244850817E-002   7.78439285318632       3.728704648320250E-002
 -4.061572734466527E-002 -4.423752248728050E-002   7.81769500401668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96179853851156        2.01367141758764        5.01108964063239     
   3.15389163326441        2.23538280643585        4.73057512210212     
   7.02016866656672        5.92010723744384        4.94361559800844     
   7.07766800629367        2.06052071997986        1.03936387395359     
   3.21304035307306        6.13444240577007        5.13915123015183     
   3.01371843583345        2.11840420377975       0.941419870725229     
   6.93170095651459        6.10030587290322        1.19479790650668     
   3.15266625844910        6.09723815020854        1.02658131997882     
   1.21590737314269        4.20729008408763        6.85685839203454     
   5.00641025512625        4.06340169303700        6.95190589693732     
   1.14436194359738       0.274080486144389        6.89597097863148     
   4.94235573467345       0.163367517021766        6.88748223610398     
   1.29667825472863        4.16259802196375        2.99112155563818     
   5.20761707840621        4.09526675375997        3.09308793611270     
   1.09489992737071       0.270340244513718        2.99609490728656     
   4.92330490894523       9.933635385699320E-002   3.06748132014501     
   1.23871786486791        4.63163358456942        4.94622414194538     
   1.48536611693116        2.22188239740190        6.64050271968372     
   6.89388980225250        3.62251220012966        7.00837657569616     
   5.09081234479259        4.01309993484636        5.00469264787848     
   4.77878405160492        2.08597906583070        7.15579299175257     
   3.07017225827932        4.39365812942336        6.88937022006905     
   1.44065012339934        7.66904001418685        4.91180284758658     
  0.933360898752565        6.13574685454533        7.29928435098363     
   7.02632150547501       0.215517545103531        6.68094315968589     
   4.66823784431539       0.566240598241244        5.07753047769112     
   5.35529795141974        6.07190080656708        6.57765636266078     
   3.11344986043536       0.110457904859633        7.04936401121071     
   1.26688411072866        3.76645811849866        1.06551697945463     
  0.935207094235985        2.18626626249756        3.36757516258048     
   7.18064458092862        4.27733281160294        3.16309626900510     
   5.04329170675996        4.49322248235116        1.10847905796305     
   5.34882202560747        2.12605709886071        2.85380702540375     
   3.20198043894894        3.95223795222819        3.12117838418356     
  0.837952797188134       0.724359678248535        1.25610951746996     
   1.26604780438697        6.10453607188553        2.56409458612672     
   6.87886174722994      -7.577928586212046E-002   3.20641509373194     
   5.15897830669184      -7.214545252841767E-002   1.11664799598703     
   4.90621081174483        6.01294054648756        3.35803939194232     
   3.08503320018284       0.333331176541584        2.61403191756339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.783760256774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.535006617467680       0.304623611741586      -6.427213312583430E-002
 -0.644449535519288       6.865754644492364E-002  0.943150916204690     
  0.758378360840907      -9.005685332034869E-003  0.441414769475254     
  -2.05830162859445       0.964849709905744       0.209120449379950     
  5.183522494791683E-002 -0.336698098177525      -0.947733406352245     
  0.839927024319593       0.313766419661800      -7.196415900283731E-002
  0.517028778056016      -0.554043757409583       1.818204186227370E-002
 -0.286481022632392      -0.273191480748125        1.03816466934523     
  -1.05783287924016      -0.345701283832892       0.620712772743202     
  0.474086718415039      -2.795376678664584E-002  0.151764222092332     
  0.269813738934818      -0.247610473030076      -0.761545969806912     
   2.05198156227445       0.462942212797683        1.47812334324838     
 -0.319949390288268       0.441680697114335       0.355723933374647     
 -0.896120798240416      -7.667872976018202E-002 -0.640441504394594     
  0.932692704786697      -0.581313232451102        1.14283369309893     
   1.13082119466144        1.14724956880985      -0.528344529875321     
 -4.151915199264981E-002 -0.422154331310468       0.422150029678554     
 -0.470542419810717      -0.175699840812148      -0.386535186842138     
   1.24100114952354       0.435074377657768      -0.332267114239011     
  7.388254567339216E-002  -1.18758506393768       0.257533502855513     
  3.633533472814360E-002  0.505097094487486       0.236661697229363     
  0.796255107272152       0.245629611438820       0.155766783879050     
 -0.207433561942177       0.315313706538193       0.695517674964865     
  0.473999944184779       3.347863535230788E-002 -4.280359523392526E-002
 -0.761608942143423       0.843807953996716       0.180925772010920     
  0.482499696037705      -0.587235817460409       -2.11742568727104     
  -1.10270909194380      -0.328499919603933        1.00434571487309     
  -1.77237958961931       -1.02603106115679        1.00442568996060     
  0.175801565253709       0.152388983770180      -0.450380064530015     
  0.662533630319618       0.846599033651768       0.142352084940342     
  -1.95894402141803      -0.508014598242699      -0.677037979196224     
  0.141870420374882      -0.363168394996485      -0.133816386988921     
 -0.288751442512004       9.654029088963280E-002  0.254949403297452     
 -2.599481965180308E-002 -0.146142669055842      -0.690664184480272     
   1.15659084959754      -0.804306186474708       -3.26784371906399     
  0.747870636375364       0.442657108358284      -0.171941546369286     
  4.211688568017753E-002 -0.329281988456505       0.852478086967330     
  8.230101483073446E-002 -0.128971779056705      -0.861660133176410     
 -4.532526093070592E-002  0.494476574339472       0.111031206229174     
 -0.647060452635929       0.345570208279009       0.460790872499638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.2641310303087        12.3056070419052        10.3781320428349     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.80688693330934       -9.65638427987685       -8.38528559347186     
**************************************************
     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
--------------------------------------------------
  4.433254616049866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89258212411084      -3.515410914966503E-002 -1.522620657476857E-002
  4.955486446918692E-002   7.84550976728529      -1.324910991583739E-002
 -3.990405060523041E-002 -4.346238394304248E-002   7.68071181907782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02611892620922        1.86229226991613        4.52007481382462     
   3.18673225565125        2.10419527069472        4.56422743473884     
   7.18095400052911        5.91923630919640        4.68378393875512     
   7.21992717284197        2.26387356335449       0.680046229310394     
   3.28948675112374        6.00839117251766        4.74686073860392     
   3.28009661575083        2.19961690176593       0.660175716151202     
   7.16085143871700        6.05972309499564       0.910014240813472     
   3.31191562044409        6.13147086193038       0.875797684327385     
   1.34777077059214        4.03419607590320        6.52064466713375     
   5.22520039604790        4.06892133132141        6.43524226463485     
   1.00522045439105       0.176901894357765        6.48864534949986     
   4.89663387050258       0.282768138839008        6.49796736208498     
   1.25895684459218        4.05915455178452        2.62788334698089     
   5.16129446623615        3.95660770716102        2.60864005068456     
   1.20329126313527       0.190939417383782        2.70400829015633     
   5.00524237218323       9.761489469251297E-002   2.62216445685163     
   1.53679602642574        4.18664908585876        4.54012322402546     
   1.57663952986842        2.06593647880032        6.22524726595017     
   7.25609635752063        3.62313853290447        6.21838099944419     
   5.12806454797327        3.74395193216875        4.47876353368039     
   4.76585119355766        2.13531541631992        6.49787182296275     
   3.29207663367513        4.21671302944759        6.65874953073393     
  0.937875001761676        7.78045545180702        4.67917917236354     
  0.750347864243974        6.02454789399536        6.56149797415496     
   6.99238991413924       0.571433891599943        6.61902934251373     
   5.11037725521374       0.411217049957992        4.59021526870155     
   5.36984216884027        5.90012958363201        6.11479543306857     
   3.20285149719512        7.69405031241928        6.38667379722309     
   1.15211968640653        3.89084029214396       0.756121254520892     
  0.892902562246307        2.11194723468125        2.87895750053621     
   7.08179764584399        4.38587813503355        2.75936450878889     
   5.42637025189225        4.13707241127734       0.735115482278344     
   5.40154868699966        1.91802830377599        2.31285759841923     
   3.27083022940900        3.72557228752302        2.46088792607454     
   1.20236239797377       0.516084943697815       0.713449765655104     
   1.39178700699396        6.08716808137212        2.53483958937521     
   6.97682966797088        7.63085275781989        2.65890764322041     
   5.09188535870596        7.63067104547432       0.803842876794198     
   4.76195618331835        5.97864058585518        2.83668100573290     
   3.12455692630972       0.400989710441973        2.77299850798933     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.440199420991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.112585654475549       0.843770883790981      -0.135186988922946     
 -0.151460527786171       0.530310502990096      -0.822905699690968     
  0.356883705398623      -0.497019035677719       -1.13521742789139     
 -0.187588577072996      -0.774739402594138       8.460277885392746E-002
 -0.399341381333708      -0.384592846228739       -1.15812377703787     
  -1.06143377132412      -3.350315840685743E-002  0.644429161869062     
  0.237968362543825       0.154100607528156      -8.554114270574632E-002
 -0.793684301918894      -0.781183213528100       0.154752582291463     
  -1.58728162343835      -0.105691411798352       -1.48631446404515     
  0.608765723714551       -1.70972366307684       8.946426172719400E-002
   1.26683534205769       0.118768458710098        1.12147503659586     
   3.81202872030937       -1.09401401897058       0.328211692673700     
 -0.153030959941290       0.200370460124916        1.54707197138214     
  0.339929997698313       0.661853414744065       0.535212765816632     
  -1.11409991732925       1.920586244681491E-002 -0.390631659465345     
  0.919399375884816      -0.240569914750572        1.84814721693867     
  0.302380331271648       0.602130043231768       0.482540926423249     
 -0.174844020822309       0.251270761148817       0.772866811047472     
 -0.375721616449878       0.381628106626158       0.515994639439852     
 -0.537753009802687      -7.814553970586435E-002  0.528683749804947     
  0.393138505754954      -0.220966726301026       0.767665207959731     
 -0.864357810867607        1.19615176682080       0.356666030641050     
  0.560636705314161       0.269740973716700       -1.69939243332317     
  0.488613038851668      -0.313590976462097        1.26420692207161     
 -0.405396820904681      -0.511607177092035      -5.210814774846593E-002
 -0.176069406978141      -0.350428540783567      -0.389685294060729     
 -0.224378419315375        1.31182876234320       0.875568629849820     
  -2.14077674645028      -0.403519715852108       0.485230828313068     
 -3.062575182892292E-002  9.838477388847082E-002 -0.537681266232286     
  6.806230516483766E-002  0.124961804538732      -0.300922521317421     
   1.03260220740194      -0.189207871125251      -0.251780824949176     
 -0.118165651043601       0.591126546706468       -1.08395987811114     
  4.546763045884399E-002   1.65497080022604      -0.264326271833129     
 -0.881861493215332      -8.456750815753622E-002 -0.227349854048756     
  0.491291783508537      -0.671760920358491       0.641195753138485     
  0.538237518527074      -0.390877727686339      -0.588517888425466     
   1.29668350664826      -6.928081919407779E-002  5.177397683994165E-002
 -0.466168660930028       9.761979927845316E-002  -2.44897094895027     
 -0.191604505151251      -0.366049770206043       0.139116867425805     
 -0.628030575028113       0.111994328370043      -0.226364000517125     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3528009500312        10.4791673085016        41.7267151329299     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.64642118397055        15.0147944629518       -4.48156549399597     
**************************************************
     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
--------------------------------------------------
  4.433254616049866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.65529715126711       0.182743122229445      -1.515500620494398E-002
  5.009203651944018E-002   7.87531877522727      -8.091785668018572E-002
 -4.112968121055755E-002 -4.479730676754427E-002   7.91662058858287     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95634477439102        1.72853819106588        4.68086608854645     
   3.12712531781737        2.08533205975185        4.55313794714750     
   6.81301203478052        5.84441474354200        4.61516528768676     
   6.82130445147030        1.81012702241442       0.903088889130947     
   3.02746123022034        6.05747087635168        4.26386214683246     
   2.97414385107142        1.84057187011758       0.478161896108303     
   6.88584021240335        5.80860895000447       0.680205351693629     
   3.04953569026106        5.98786455681179       0.495243162431857     
   1.25939693881576        3.83665010580017        6.61940273878488     
   5.08438315931274        3.88853581727805        6.52574689528629     
   1.17150454487165        7.73003421423660        6.51287008905665     
   5.02955336735013        7.72057167124424        6.45805332665420     
   1.19622776417585        3.69268594694192        2.53814466453817     
   5.06193163708104        3.97734114735833        2.54677657762454     
   1.24765002719627        7.70612749605428        2.57365363642614     
   4.96890235171819        7.73467659340723        2.49136678954217     
   1.41777520250811        4.08930974664222        4.48802871918919     
   1.39297881209978        1.74795480022507        6.41450687192183     
   6.87505200727597        3.82111856399493        5.85860829609214     
   4.67396137045955        4.14674045963985        4.46038335395395     
   4.73084010303727        1.84163048801656        6.29059860594936     
   3.16270950603569        3.98679425600328        6.82883510604128     
  0.916373676396427        7.49279519748131        4.61364169484410     
   1.04403842085004        5.62526696909173        6.98807961173757     
   6.89771782669943       0.234190909101245        6.71057657250233     
   5.11800144096368        7.48949808473346        4.52149760646048     
   5.28295221578858        5.87530597043867        6.65209330368870     
   3.02460648048589        7.46234291495924        6.30784233238702     
  0.898802168248677        3.37404476094224       0.701022831975443     
  0.909393139670732        1.75026809988297        3.01729440193959     
   7.04239039335255        4.27180894555384        2.72268184338733     
   5.39210740157538        3.79742703404537       0.512914211071156     
   5.37007987665057        1.92745168978178        2.81326257039938     
   3.06848914053127        3.46481844219830        2.29053545508951     
   1.28115658036470       0.180608027909910       0.785768717899786     
   1.51172638417011        5.74017057097176        2.16525389134209     
   6.95840764315920        7.47153782171810        2.48509367635542     
   4.93657000561255        7.83635474143042       0.613244398372406     
   4.67105425419567        5.87220963666317        2.35266532745216     
   3.04083671023262       0.230445240597662        2.78687882848996     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.084728490867     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.503443557265533       0.727771100226034       1.415335919525735E-002
 -0.372548644838114       0.558717855119536      -0.742185792976322     
  0.962094708558423      -0.733203573616794      -0.419652161302300     
  0.428685258338992       1.375842140117378E-002 -0.292882761925483     
 -4.451734658069686E-002  -1.36437088567718       0.670960754566179     
  0.320891181574819       0.759248115844132       3.617273020921009E-002
  0.692641528039736      -6.516765248650379E-002  0.381283115525819     
  0.648090037465128      -0.890341636848721      -0.416715977197475     
 -0.507814713014016       -1.66669595022737       -1.50009057340086     
 -0.906696929121106       0.329150105449588      -0.714726613346959     
 -0.389679754812155      -0.903030050577684       0.371423048627365     
 -0.558464977305142       0.970266075354409       0.425672818323549     
  0.332674195371380       0.945126426988013        1.00602561328955     
 -0.346954760284050       -1.46135543945660       5.586187347619585E-002
  -1.37343261212333       0.256325550409203       0.453472130681018     
   1.23095065130351        1.61752548799176        1.13076863293811     
  0.880304229348706       0.113916321162262       0.846443200717378     
  0.146828981301074        1.28755785294115      -0.511400020275638     
  0.708938524052371      -0.452290240630536        1.50916611866161     
 -0.266526159738110      -2.130011542634305E-002  0.319724982554350     
  0.301696521860835      -0.245540685404040       0.519553721819591     
 -0.510786585296992      -0.280598777534432       0.232447969939144     
  0.528816553374754      -0.643257483924925      -0.587153881164813     
 -0.878264752829368        1.42593394161265      -0.165084284640971     
 -0.397617836833923       5.437673691994804E-002  0.574123058019007     
 -0.210853523863324       0.646879598337710      -0.689255203938639     
  4.662898281987381E-002 -0.684563202377551       0.479440516824797     
  0.991141133495100      -0.110518172613026       0.457823274047613     
  0.153129177582207      -0.115483807568972       -1.36587440812039     
 -0.152995484887090       7.156350306861579E-002 -0.446678240541114     
  -1.80568045010977       0.179986349830963       6.864102833547644E-002
  0.309685288720444      -0.198434009199697       0.471861757856701     
 -0.297054824144591       1.895582294061925E-002 -0.185012450903770     
  0.910030945419907      -6.265612489712422E-002  1.784898516027765E-002
  0.249398267026578      -0.207209465347122       -1.25934133851097     
 -4.307522351475487E-002  0.311045273922252       0.468761915068343     
 -0.399903252710641       0.200206005229058      -0.500666406956752     
 -0.307370760022545       0.699038608645954      -0.745798569085948     
 -0.171049248402295      -0.955000029985740      -0.202342398228393     
  0.574953745752964      -0.103733351287383       0.221221178653081     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.6851382079001        1.01036929823857       -6.97704671896224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.0943874989120        4.57701054687304        2.76109904750233     
**************************************************
     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
--------------------------------------------------
  4.433254616049866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05336117530016       7.740996997012868E-002 -0.287800844677460     
  4.799022655878921E-002   7.64973885288271       5.066765468244797E-002
 -4.085538546693539E-002 -4.449855145974298E-002   7.86382428025980     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34593798746820        1.50125898751550        4.39397290304070     
   3.21323539433475        1.50168897693177        4.59375149649486     
   7.68322384933542        5.44621973898628        3.94425451447280     
   7.25302830564441        1.49784873114232       0.456858981850035     
   3.76773396827493        5.29518238233832        4.16536371906983     
   3.31711527691613        1.24232599885715       0.520417843045264     
   7.67859205292599        5.42027149101550       0.122315048139749     
   3.48770955545945        5.08004023331384       0.112435481598412     
   1.35936820680227        3.21897569447399        6.42452911732473     
   5.41345578338454        3.29443457216569        6.24233532324313     
   1.35168238650915        7.12370138200335        6.40668368540785     
   5.52732825840374        7.12974163475297        6.25482105075767     
   1.37293897513031        3.34240323608026        2.48462371752450     
   5.40656087183588        3.46368552471894        2.37810560406276     
   1.51847374241931        7.17542874149222        2.51194383555800     
   5.50293217880753        7.24689393095718        2.35980479021403     
   1.15812443001450        2.99038593989672        4.49033555189906     
   1.73012728332776        1.31250048122946        6.60158423306815     
   7.34115536455507        2.91935976469599        6.30363527233669     
   5.78231485514717        3.49682191746250        4.33860690485916     
   5.25296748922605        1.35962655803772        5.85485010292651     
   3.41356985940490        3.46026387611025        6.02772955512200     
   1.09335830966584        7.47656049628108        4.44191467705349     
   1.07460252331855        5.14231824744585        6.15962308470599     
   7.44622251565893        7.62938626130072        6.31337612983674     
   5.87617693774017        6.81576394337732        4.30078064944579     
   5.70220946587829        5.25562682131362        6.59942093083123     
   3.43505467767350        6.77249766511302        5.97148310474755     
   1.63677500729906        3.65545153393479       0.425931552207258     
   1.34196120695328        1.38647343672541        1.88671235580924     
   7.47297143537493        3.57167242874399        1.97219046362419     
   5.17184959392628        3.05927308478467       0.346125824087756     
   5.60715571281010        1.38722210984465        2.59396414995578     
   3.52178202498304        3.46422156941321        2.57660881206968     
   1.95276916219867        6.64838635787052       0.361767807104492     
   1.55104714483553        5.21995374554441        2.79979495216583     
   7.54857315412007        7.19707662475654        1.89803732768363     
   5.31898894388173        7.33640686142895       0.363893756066248     
   5.20589255896135        5.33557957474797        2.23465471680582     
   3.41624654225836        7.57894450608425        2.88917082999661     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.505560785532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.699823227415967       0.248329778622707      -0.351334414299162     
  0.102200509089692      -0.540328335214843      -0.780271333028702     
 -0.407644379138252       -1.22748499667028       0.889891536475264     
 -0.638550300127299       0.640801737027382      -0.623052595270976     
 -0.514786575643989       0.101211753087805       0.590397453164878     
  0.982626649317371       0.539578143273049       0.360765174015712     
  0.188663850331088      -0.468566308236515       2.219309240748513E-002
   1.65159362178312      -0.274872501381355       0.170001353918199     
 -0.587541495164761       0.409113598374195      -0.749007347945971     
  0.602481613063284      -6.494691221027149E-002  5.395134118407190E-002
  0.998466543094911      -0.700990161847616      -0.772469078949561     
 -0.547849935953678       1.110817458248877E-002 -0.524302517606742     
  0.671855254498655      -0.596902782612075      -0.788133677926913     
  0.512644354462600       -1.52605385826755      -0.367412986590570     
 -0.339194082765211       9.728252278776076E-002 -0.650115226565845     
 -0.206430859034434      -0.586981327368968      -0.103514636140522     
  0.126084939955566      -1.535612930034888E-002 -0.965066596316603     
  0.135374104935549       0.439937408024905       0.302754382705645     
   1.25646963196120       0.702694162310289        1.26463714166636     
 -0.428958604484602       0.995349363785864      -0.894693034199248     
 -0.832498353841363       5.903705315273059E-002  0.545959015390890     
  4.171792059191571E-002  0.567943631247019       0.225201685781223     
  0.222760099180805      -0.520037771466467      -2.374344319126204E-002
 -0.831447579272857       0.446736869038167       2.855284301534928E-002
  0.819844618618871       -1.14907077280855        1.33469468385092     
 -0.408699313078813       0.439282606519679      -0.109297074425324     
 -1.971980112224964E-002 -0.626971137201705      -0.211229002933754     
  0.116508264397102       0.631905868882094       0.453636023334706     
 -0.400733605645862      -0.430718219435748       0.680270297688872     
  1.426477920271154E-002  0.301784452156819       0.838509242237290     
  0.257645909632191       0.303803494003234       5.484511102338440E-002
 -4.611949740501428E-002 -0.239690150041412       0.302469415006254     
  0.127840394152819        1.48018916427025      -0.409847254592048     
  -1.45928780456823       -1.41524276135956       0.167279755481551     
  -1.55866972396533        1.77489830778470        1.12550666276471     
  0.267028936169112        1.22254202536584       0.303146157887114     
  0.455956928227327       -1.13918972216083       4.165294963547916E-002
 -0.570547217454465       0.767496596644837       0.497249461426923     
  0.609695734594574       0.422651591798187      -0.802170501769208     
  0.320160027886003       -1.07271476409872       -1.10914805104598     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.1377021631024        16.9568600452761       -19.3516446260985     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2613198181573        6.29982405680048        13.5419871441655     
**************************************************
     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
--------------------------------------------------
  4.486701102493672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98237419836681       5.470759226182178E-002 -0.168357399155607     
  4.786640362696535E-002   7.69773699571617       0.133342976558153     
 -4.035990953861149E-002 -4.395889283598477E-002   7.76845531994255     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28591569600826        1.26396738925645        4.57901455607246     
   3.12808457947936        1.34702319567548        4.32886764701284     
   7.47112418422994        5.04042613199492        4.05509752561683     
   7.09049254581497        1.48367608827650       0.534411774187610     
   3.53210553174196        5.32391766185421        4.27628461713893     
   3.25630697701403        1.39318892334152       0.614211810713105     
   7.56428711020440        5.24094966093629       0.335489166544622     
   3.54527198532421        5.23370535816837       0.440975243830954     
   1.41287781922359        3.28599343611455        6.36284081837410     
   5.36819706655029        3.34982422052204        6.06137410224501     
   1.34187738453785        7.11962168347361        6.50552538027422     
   5.38006170261807        7.18351063092495        6.29678684655429     
   1.37924470085754        3.28294393294898        2.43165167004604     
   5.34087554711883        3.25729736351760        2.34371018682479     
   1.26062474798961        7.09653052722730        2.61556254370391     
   5.40027023746975        7.13879904235901        2.44526969551709     
   1.15376369966232        2.95127825356922        4.35012281059275     
   1.60002573595663        1.25972845548061        6.45392595931037     
   7.43083656941948        3.21068006517578        6.45895215175489     
   5.57061156326179        3.41845769216905        4.28241444757568     
   5.25831676690890        1.29837864889273        5.78211650799827     
   3.44017184489903        3.52947743022974        6.00539660637668     
   1.05131997647241        7.39821514506474        4.52107597907242     
   1.04169963286343        5.16988253643414        6.30440270210191     
   7.46487780457790        7.45017382865861        6.65547030482274     
   5.70146082446391        6.67392002873463        4.40932202368676     
   5.42401729754240        5.31501065069610        6.58754598354415     
   3.44069315731239        6.85075196334345        6.13325747078818     
   1.72618016882729        3.55099340255906       0.513215412614535     
   1.10776404869680        1.38078370235946        2.12567740546399     
   7.28428045712439        3.67162266413765        2.03070556334579     
   5.18191725984763        3.04002816070182       0.395302850814617     
   5.64360530442294        1.41977568107368        2.55475833325413     
   3.36516596938632        3.05899494747283        2.61827634333504     
   1.69679100100580        6.79714985130738       0.539041978201042     
   1.63261463234927        5.24309760547268        2.82804335605455     
   7.32589517285442        6.81309939217977        2.21789650656683     
   5.13864108098443        7.45603918971561       0.496538685310053     
   4.96358991263558        5.15209601087563        2.21871713144526     
   3.62710818262377        7.43448624678341        2.82745970446519     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.193089476219     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.399689575913323E-002  0.850132515198233      -0.996767912347429     
  0.281200904174428       0.528649504824324        1.14219424562340     
 -0.374468292070381       0.696134676733070        1.39424484141731     
  0.141069531182920      -0.319272322812815      -0.258738636499364     
  0.595051693302839      -0.691299710189792       0.778626470415100     
 -1.817671964799280E-003 -0.160679089472567      -0.521093391953192     
 -0.241822197317145       0.541191803092392       -1.31817257437052     
 -0.334628249669427       4.700272897398844E-002  -1.44960540881472     
  1.937361716542760E-002 -0.319079526828099      -0.512344476451438     
  1.629310416621674E-002 -0.292714619062871        2.77056204031565     
  0.817271867664391      -0.883709805158181      -0.719141614724364     
 -0.215117827869933       -1.36217159951801       0.881317632458353     
  0.452799456085698       0.122385244314979      -0.278860836323679     
 -6.534088496155678E-002  0.668937797542147       0.513875703151292     
  0.492580844759395       0.668048554066374      -0.944561029505174     
   1.05199048045046      -0.103347114888017       0.274392823782326     
 -0.508833638431054       0.297936336534566       0.236122722130186     
  0.656712356290799        1.65066703709278       0.524878637080951     
 -0.694552385131987      -0.693644903626228      -0.208492874102211     
  0.362034353706205       0.735488278133221       -1.27724079460311     
 -0.598011354193986        1.04554392851145       0.326319897701694     
 -0.969575773151337      -0.289089400017390       1.968362588053851E-002
  0.689064815304440      -0.855471220091161      -0.632671678081807     
  0.104588015606250       0.235844833029927       -1.23692497803863     
  -1.16643519732182       5.520096542420654E-002  6.837106739557107E-002
  0.297067968882547       0.467481007884185      -0.702867392356830     
   1.18119434682594       -1.41953042912728       0.328444368475312     
  -1.06241209438784       0.526131853543426      -0.353943517122991     
 -5.431333059171431E-002 -0.238668355947668       0.426776002628592     
  0.192345283683886      -0.848421222620972      -0.301318380317246     
   1.09275795131755      -0.464351329367132       0.319960194832644     
 -0.528388136937670      -0.128531444674581      -0.280582048831653     
  0.471584964854980       -1.13079965079945       3.712921686950992E-002
 -0.527261540136091      -0.588086270798949      -0.115433987506958     
  0.217708396996861       0.482372441579929        1.96989903911205     
 -0.453348058299674      -0.194910969681061      -8.486908577692152E-002
  0.396252421517481       0.174028206251722      -0.113898612401471     
 -0.100447328364683       0.375057072071583       0.342711689067731     
  0.759028705301503       0.615940473074947       0.306075273728831     
  -2.35218340888557       0.202840959808730      -0.359360719206333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3856967808150        21.2432968135915        17.7590509262742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.4342648344512       -13.1551160485932       0.873353774179526     
**************************************************
     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
--------------------------------------------------
  4.486701102493672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89403692511978       2.526384359457739E-002 -0.147640533407731     
  4.808141251694092E-002   7.71157784732917       0.108592140849052     
 -4.022393541911785E-002 -4.381079360044862E-002   7.74228308903525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18558162167004        1.25999485570513        4.51983238721948     
   3.10552480976065        1.33146372590662        4.27696928328246     
   7.31219099252393        4.99336874473819        4.04576381929142     
   7.08399551234815        1.37547966533167       0.475131569111097     
   3.44009659559449        5.24650542451513        4.24504314038940     
   3.16078762518588        1.40337527930273       0.666297725987059     
   7.51130392508514        5.20496245289002       0.203474966417911     
   3.51718181201267        5.25339922329070       0.525843261283907     
   1.42234949672383        3.28301490673345        6.32644379125047     
   5.32392152542517        3.15219970830182        6.23310641568198     
   1.41888343816601        7.10879120013484        6.40027321095198     
   5.28370558340810        7.05101067909819        6.20882000930107     
   1.36471295123702        3.22735897904289        2.43095442005693     
   5.15523473350548        3.20490374584120        2.38209106489673     
   1.28872295433414        7.17197710231505        2.57541307436002     
   5.38622817527724        7.23572742591506        2.47552726332881     
   1.16733747508641        2.71538411959378        4.40397891107991     
   1.59762318576605        1.43176559638454        6.66193809602885     
   7.21985353136484        2.90321666717678        6.34264263955851     
   5.37202806891502        3.38236330452365        4.22526858492109     
   5.03692564495382        1.30663027124077        5.97542430125137     
   3.25465542416360        3.59330332039821        6.24699232688515     
   1.06255526664579        7.27562226991045        4.50200641499143     
   1.04132038534422        5.23553347319754        6.03968156811507     
   7.18649396007696        7.35567576414325        6.80207966127313     
   5.81956442477767        6.95382543807692        4.31243910883415     
   5.50836170165142        5.04317527505767        6.37364197721722     
   3.22816760817139        7.00661262757055        5.83095090484156     
   1.71871340126612        3.72386194414231       0.606534571651010     
   1.14930238580603        1.33736653073349        2.09858823138430     
   7.41217692349867        3.48786681866170        2.08303149108992     
   5.02617808807777        3.11535665843566       0.450459954537670     
   5.54762382707583        1.35011601687820        2.61890626629879     
   3.24975370976933        3.04554414126815        2.71107531003752     
   1.77715317770606        7.02449080443207       0.705035869634553     
   1.45894094087047        5.14354723803982        2.91469879334634     
   7.29836774228169        6.84972046159169        2.10026965318245     
   4.94704730464752        7.57611771463792       0.534183178902692     
   5.20837817937369        5.21827326158609        2.31755457096200     
   3.11372613941714        7.24581664684696        2.75050705686082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.477267779461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104003816026292      -1.319233017574307E-002 -0.559332802802948     
 -4.713317810823557E-002 -0.440049664413594        1.58246465220205     
  3.430081852450471E-002  0.762283116167370       8.205163630155737E-002
  9.994464547725795E-002 -1.365716715500768E-002  0.636125265292242     
 -0.300476169489171      -0.263160622018392       0.552061291835671     
  4.763427507940884E-002 -0.178219340764072      -0.873985020963020     
  0.141508823081009       0.217963825646215       0.698718710472649     
 -0.263571045710431       0.449494057569296      -0.590498540747209     
 -0.505455137306977       6.719100920230014E-002  9.173623047852205E-003
  -1.97338419972330       0.863886532267093      -5.611611968337968E-002
 -0.935401503077629       0.351837126177763       0.111202665586081     
 -0.193289609616513       0.794497935925123        1.12459545897339     
 -0.448605617929155       0.313710765640112        1.13066069310921     
   1.74354660188273       0.630829879192089      -0.358355263332777     
 -0.863817910766772       -1.30370053649277      -0.453121945698494     
 -0.412075011232061       -1.31020095917016       -1.12199360377847     
 -0.202497919957244       0.779989476574131       3.501713001585640E-002
 -0.201665779359205       -1.13167313952901      -0.351151720441910     
  0.833828214691187       0.658852215193469       0.347366579007849     
  0.559518860146640       5.972654063162523E-002   1.35737358283490     
 -5.641099767968977E-002 -0.833753449249168      -0.298484764602738     
  0.745891956858406       0.169868286733762      -0.792423201376261     
 -0.626797202155109       0.856862035986044       0.382195586577758     
 -0.196904490600558      -0.935184739896839       0.726452087192463     
  0.673637044305267      -0.491295889018724       -1.27180383295315     
 -0.390622242852632      -0.469725232656905        1.04114766647907     
  6.539222156413291E-002   1.65996558749603       0.377558823414061     
   1.62491441749549      -0.718331268683794       0.567601936245613     
 -0.448571030741146       0.233755051330679      -0.971348820562413     
 -0.169660683589150       0.299765246520454      -0.133068955722413     
  -1.44658618555736       3.450467003436335E-002 -0.275387808864423     
  0.413314384328695      -0.259033053064123       0.279346712372887     
 -0.388514776663770      -0.108625819189302      -0.175402974368991     
  0.622646934164252       0.411489867456592      -0.810675331791898     
 -0.492133202777858       -1.00306027457372       -1.99209202910210     
  0.450707904574645       0.248426705970356      -0.197574062729912     
 -0.229314427643791       0.323327878402193      -0.100399257420899     
  0.310368329882141       -1.28876900101271      -9.374405301161040E-002
 -0.910595236925286       3.612889939773610E-002 -0.374164024634746     
   3.23993574434299       0.540861377620587       0.808448919101352     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0817295437140        23.8143561030645        34.5800386993199     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.15214916099504       -9.85081879350859        11.0057728169490     
**************************************************
     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
--------------------------------------------------
  4.486701102493672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75284282235151      -3.693324576837047E-002 -0.121697327751120     
  5.074606263539640E-002   7.94579010174234      -0.121525076586107     
 -4.057907324708839E-002 -4.419759986156507E-002   7.81063984155009     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31085096435500       0.764707873561337        4.56415309813551     
   2.38605550124475       0.692402019828584        4.46957177296267     
   6.44961842717690        4.68439413094818        4.58417029448215     
   6.35065741622691       0.796340122746390       0.628633091570076     
   2.52050267984533        4.65351492479705        4.34209224665996     
   2.56536651198540       0.822065582306856       0.496075316183887     
   6.28218677178605        4.79835989693885       0.561381712752344     
   2.53644896787770        4.75984365747107       0.601720307358650     
  0.589280584545167        2.75603349998093        6.61585528713399     
   4.39544804967337        2.76002788979233        6.45827407388668     
  0.507362467407988        6.77524833636849        6.45406897290442     
   4.39603858623414        6.81243299671914        6.32589631827485     
  0.530813672622685        2.73197767121767        2.53819459198528     
   4.51544437778443        2.69513438398813        2.52972662123544     
  0.492492625895981        6.77996257001063        2.57315017964814     
   4.48115642698091        6.83545923797304        2.44867736385818     
  0.419908817175545        2.95068401482845        4.55727483690840     
  0.822249181532493       0.855582917755585        6.54121436302787     
   6.40168599571236        2.43024663897430        6.43386491198505     
   4.51561611761942        2.94856268532751        4.43385668678692     
   3.96514569162676       0.821444421469769        6.25596241752257     
   2.54331915625987        3.19213694561061        6.50533241958079     
  0.808621065147988        6.76867564683632        4.52754653774588     
  0.223505607847698        4.85298743500848        6.50435811915919     
   6.40782575922005        7.11971691305551        6.14119619455663     
   4.16482405110075        6.79513625333040        4.33111696377650     
   4.65311884211731        4.74746229809043        6.56930918520188     
   2.38808376474636        6.46732457332483        6.58090451992211     
  0.692527104288528        2.76819834404872       0.689327592306820     
   7.63801428621293       0.687519872869217        2.60896517507176     
   6.47745964502327        2.90425524521394        2.57019170472606     
   4.50776149743671        2.67791860371322       0.593653907019407     
   4.86244528322409       0.739171624472252        2.66796218008911     
   2.35341439390269        2.30892834233350        2.57400814023887     
  0.205953699758806        6.93950885672091       0.602523484110493     
  0.866212128984756        4.78241141199051        2.44134860157025     
   6.41867723518565        6.32892923091609        2.74676920172562     
   4.83172521909469        6.65107504741516       0.569796313375546     
   4.18702806989827        4.74971999650000        2.41205707769749     
   2.60528545281819        7.21782909197004        2.22143724408511     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.953629845004     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.322966310557221       0.788432910025794      -0.526229429589095     
 -0.261585942684485      -1.117720961462759E-002 -0.315162785764141     
 -0.420701190096635      -0.336712714170436      -0.632169819921715     
  0.353607014298118      -5.272268151908243E-003 -8.133133616287483E-002
 -4.251472341939563E-002  0.346521954130552       0.528711911474163     
 -0.605871320813404       0.104196171742265       0.263933451332622     
  0.901377040434469      -0.213696639705319       0.640548593145398     
 -0.185599100434518       0.485782197997429      -0.363752795244858     
 -0.629837733502136        1.02137843372808       -1.27583558097844     
  0.638035293590045       0.301080385679403      -0.742790524047017     
  0.677546028921234       0.266058608912745       0.304505438349442     
  3.278182516848405E-002  -1.24307927883823       9.567661370787019E-002
 -0.227456657578789       0.113021740393975        1.49003743502511     
  5.112405896509457E-002  0.395337453227489       0.138640896717604     
  0.375463364716475      -0.173592035324640      -0.622823298919249     
  0.441431915392441       -1.33691602302987       0.744499406462431     
   1.12185467828790      -0.397896302573478       0.483223508818205     
  0.569618079849930      -0.525433667955078      -0.153302974838288     
 -0.766988715938148       9.660513297665341E-002  0.531162179172473     
 -0.449252673013122      -0.101572662381968       0.793931559207633     
  0.622435359614102      -0.224477469009658       0.741875734062779     
 -0.707345565457036      -0.291637277935046      -0.360121193533856     
  0.136887783638470      -0.218098916039284      -0.932979491058148     
 -0.327524925711052      -0.748069032331303       0.604007185394193     
  -1.60781979561023      -0.521008129586094       3.540101443352699E-002
 -0.135629132842088      -0.322431991776627        1.38386874830426     
  0.451954157116670       0.345867147925526      -0.567022108628265     
   1.46834369993595       8.066981693469229E-003  0.786447847808686     
 -0.266248442005964      -0.463734964499167      -0.962505377140401     
   1.61865674317267       0.334793886427151       0.180824586246635     
  -2.02598891649801        1.23557871776042      -0.828045217274070     
 -0.463458606954131      -0.115528996159087      -9.573922116553844E-002
 -0.823690243067258       0.864581010894242      -0.548132854179941     
   1.91281956591845       0.186233735449726       0.461720734155480     
  0.536664868190213      -0.427474764191995       0.222277140533610     
  0.699350056686117       0.107603363890236       0.161471764087325     
 -0.690176565160963      -0.309977912246767       2.710905437143649E-003
 -0.728013038455450        1.49963169244651       -1.13462203893293     
 -0.581253445881274      -0.251763087111874      -0.237572469416571     
 -0.977022722332932      -0.259934317946081      -0.221624032930317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3643527575652       -40.2045586777791       -22.0874064148516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.83323341509066        15.9026388268272        16.8500252906849     
**************************************************
     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
--------------------------------------------------
  4.486701102493672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78061988323452      -8.831380001475386E-002  1.191194884801492E-002
  4.711084856118541E-002   7.74520055116711       0.337801409879294     
 -4.144536574681575E-002 -4.514114159875803E-002   7.97738339114892     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27544114420464       0.515050805736517        4.65608210618064     
   2.41404523720753       0.672857643762023        4.63962354125725     
   6.38856494023790        4.40109983103056        5.05689090168420     
   6.24527931348606       0.587625491780105       0.545742636486212     
   2.57369338841217        4.56258346964431        5.25022844730317     
   2.30176185452217       0.552154643297211       0.768128920712684     
   6.50519138439226        4.42152084236319        1.14520844936874     
   2.57473663523125        4.48736297082691        1.09205195457976     
  0.552751648137411        2.65387192217228        6.85160970139484     
   4.44470524487393        2.52638317314087        6.87168051147691     
  0.547070463577332        6.46586572040751        7.05112099771747     
   4.47300786708310        6.36984090257010        7.07289645813945     
  0.542151240674361        2.63543034427132        2.84307415397789     
   4.47652775417743        2.67155458276566        2.87044887453153     
  0.527203580806554        6.35230201221336        3.08447973160059     
   4.42979731748452        6.41204420333539        3.04884294498570     
   1.09010062202127        2.90408889548150        4.81470787854157     
   1.12642597873285       0.846385803985786        6.50720948886062     
   6.48302136518642        2.30555007456648        6.45163370617070     
   4.17419670956439        2.23364682720193        4.89958191538919     
   4.32858970508174       0.601353459116983        7.11702234935830     
   2.48278986683987        2.91142555202065        7.11377415032786     
  0.460723984136912        6.05469978245860        4.95041501691632     
  1.209730542083657E-002   4.55667524844471        7.20915323097134     
   6.45694788621020        6.85282343808182        7.07661596229488     
   4.32147827596544        6.64449705073551        5.14258414559321     
   4.69019849497616        4.48002304463101        6.71897048390236     
   2.49846308081829        6.19537581905363        7.17060680487291     
  8.764449641864010E-002   2.43603739251771       0.964149117518157     
  0.445300787615986       0.596955610764065        3.22543165993004     
   6.35462286650351        2.66588335180644        3.23718058392107     
   4.61887660034138        2.80780858867932       0.889059823628043     
   4.43251561541057       0.619965845140346        2.65151534076171     
   2.47667128375079        2.34395995737955        2.46014652541162     
  0.479320192900627        6.75349252355094        1.10179827043360     
  0.915995607272595        4.50467099833675        2.71374342905439     
   6.42272873190445        6.29303539196154        2.89981081423632     
   4.53139437729930        5.95246646000682        1.06937884431851     
   4.11585675577840        4.51871039442359        3.40721380844447     
   2.54330076959896        6.71976209496163        2.85877526573708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.381165482424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.365823744007235       0.450862132831794      -0.293855859096886     
  0.613177981194920       5.647403079064548E-002 -0.702778536335822     
 -4.800594208568441E-002 -0.428603659387144       0.107839526054587     
 -7.412735066580357E-002  0.307372256198076        2.01606259925830     
  0.211043534929301       1.919653054240406E-002 -0.848154880364514     
  0.937847421749423       0.984470668617330      -0.162411218312920     
 -0.453684585866546       0.388430666563404      -0.213342048356838     
  0.489304773045445      -4.190005423964015E-002 -0.192500284305436     
  0.597330686376987      -0.208624554274278      -0.309004877845045     
 -0.430553620453776       0.260248245182935      -0.188176407924855     
  0.115780230359212       0.254590286223563      -0.181367132824495     
 -0.252877819192925       0.633686437920380       0.676171485208050     
  0.669458419542555       -1.21846789784508        1.32892479725453     
  -1.68819192732258       -2.01623292665812       0.458875767599025     
  0.935570957913863        1.56225455883264      -0.613869234938080     
  0.390191783784535       0.416201275425507      -0.193367907347269     
  -1.46390661256446      -0.275438225021279       0.457076551232640     
  -1.45357711385005       -1.71267516228445       0.983052846439314     
 -0.910030486980830      -0.741170588247971      -0.111009351072829     
  0.492707281391121       0.524436914993125       9.340868428171928E-002
 -0.863239551958591      -0.168903017296498       4.967794084601265E-002
  0.141716936019156       0.605661287535913       0.665198934012220     
  0.533851180575648       0.286881556279822        1.35922915728214     
  0.855818617482249       0.312156268079872      -0.385086322364185     
  4.657905140324362E-002 -0.846169641256314       -1.03797599669352     
  0.597091448311452       0.224962468106380      -0.399471775748671     
  0.328009858936561      -0.436399012204842      -0.178097184118060     
 -0.596398091070254      -0.282637310534892       8.209718950126744E-003
  0.599745316231293      -0.453698234612299       -1.36235423171087     
 -0.506413556975656       0.623196875470650      -0.385816617562782     
  0.761766922535889       0.657627413916723       0.243961223268108     
  0.810521225382072       0.451146564224861       0.179803070033724     
   1.35907053533070       0.269847687461107      -0.413550428253721     
 -0.327405619064711       0.355226743985865       6.428673343184028E-002
  0.187427990733382       6.743283451338780E-003 -0.788052605980832     
  -1.12335933982985       0.237207213801557      -0.290909825167832     
 -0.983817029699914      -0.666956234276862       0.989944552355485     
  0.149459419568296       0.740424649370779      -0.294086778626744     
  0.674640469378303      -0.257137425551842      -0.792151798999119     
 -0.962760829992599      -0.862694063597978       0.661333250831017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.14676435412910        7.93643247119849       -38.5889513498884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.49426735550399       -20.0471858063654        1.44636539583075     
**************************************************
     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
--------------------------------------------------
  4.486701102493672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72261511356568      -6.330501944655825E-002  6.956102164786600E-003
  4.954840457109964E-002   7.93072562022702       9.217810834179613E-002
 -4.064515266726212E-002 -4.426957173133114E-002   7.82335877549274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28892501853507        7.65761132772693        4.65061263741896     
   2.27102713446514       3.494470818331764E-002   4.45059148107759     
   6.31077788960685        3.64527960717361        4.62914139715083     
   6.35680363022668        7.81194068533149       0.718600230159244     
   2.47894046650396        3.94251528301283        4.76083800487403     
   2.57038932692359        7.80438247365930       0.904794204579159     
   6.42672475282793        3.86893080709428       0.812699043905153     
   2.45508159121763        3.88267102948928       0.897706853310643     
  0.485726120549083        1.85300131765021        6.64240684018927     
   4.28895965063865        1.83804105478182        6.65123045448072     
  0.488481191760414        5.73491757622948        6.69633895450246     
   4.33453705154990        5.73499570849259        6.69627713205656     
  0.487419514494778        1.88960501104678        2.74593251527423     
   4.40596050806218        1.89038551254372        2.62752255396843     
  0.388551252104395        5.81962585809024        2.81826288019199     
   4.40616762321326        5.79802535450291        2.77070729793451     
   7.67514796668738        1.63186575776789        4.70350369415686     
  0.762107923360748        7.76142840702703        6.98590976661323     
   6.26155181666021        1.63611246051947        7.09294488044168     
   4.77099002948703        1.47879089555311        4.65601591161359     
   4.24498783803752        7.72351335708350        7.11948161635379     
   2.40270813669198        1.95885649239573        6.00848107396037     
  0.423212213962676        5.86637282534325        4.69483784884017     
  0.144681211927849        3.73384048810816        6.47476794634350     
   6.29282009824060        6.08039789390916        6.66133222021330     
   4.15797129202489        5.90559684705385        4.75979887738049     
   4.53534036704516        3.80115933833080        6.30158420463051     
   2.41539781427873        5.38614614473961        6.68175193979130     
  0.805407975465663        2.21240366680949       0.781896769801674     
   7.72820438933806        7.83594655021116        2.73752695214976     
   6.23229005631439        2.24156898832120        2.58288177130303     
   3.99263850654370        2.04399029848301       0.756010477760780     
   4.78463713015143        7.84624489741910        2.53034904366134     
   2.40717496727293        1.54474992574900        2.89516931371558     
  0.388700848229538        5.66470351542962       0.750975015858471     
  0.770073348669915        3.84212961892857        2.87570412114195     
   6.20806086774629        5.28787468019493        2.94822482147161     
   4.50313429012092        5.36927142897614       0.849298597867144     
   4.07045894608937        3.89547895379775        2.93561247978726     
   2.41727131295571        6.15261776534544        2.63145095723678     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.125134220129     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.589716773959166      -0.310423585272131       0.355789358945772     
  0.425473747281660       -1.52624837602163        1.95522580785707     
 -0.665043827755657      -0.201847080172170       0.770266018889171     
  0.116475087636138      -0.734312987314927       3.329114129632341E-002
  2.397074111012387E-002  0.432599323603930      -0.626744150117204     
 -0.296827570091534       0.399551453658700      -0.779420621284046     
 -0.463527425469050      -0.641121852530819      -0.761189913090421     
 -0.125540933012322       0.517261669055391       0.271273009492394     
 -0.528409257365244      -0.403333247246510      -0.431571863852885     
  0.916127320347197      -0.346532656228952      -0.899418978959327     
 -0.396562089322883       0.690013250843151      -0.665756144154180     
  0.538897716617569       4.761762108657155E-002  4.601093637537217E-002
  -1.23668823696104       0.321527240531635      -0.443949840487712     
 -0.477171496049738      -0.478805533904771        1.31945770502979     
  0.713913286425362      -0.141723130428530      -0.657716118023326     
 -0.791362919875746      -0.341164403196120       0.196260668848574     
   1.43192652633282      -0.302234527052779      -7.868629873158753E-002
  0.317680301129296       0.525216333583633      -0.363351212629612     
 -0.239305545142861       0.537958968678869      -0.222079830704162     
  -1.47675913329711       0.851756816171554       0.224926870635220     
 -0.722463907034164       0.244106238922530      -0.303631969474293     
 -1.832716688547894E-003 -0.256368290408159        1.04954477297302     
  0.906927497501637       0.318929879888775       0.454569499816891     
  0.537962106045868       0.712126680540569       3.192363620565098E-002
 -0.319424403544348      -0.499560851013217      -0.152807664953495     
  0.171409219217582        1.21109943028141      -0.649096091861088     
  0.228171790623503      -0.875874362151502       0.423320427853119     
 -0.462949887479057       0.415665146265196       0.952981209243228     
  0.179579091890724      -0.929462424662677       8.191318057408578E-002
   1.25431522172600      -0.715505977900166      -0.277844625296011     
   1.24929183759425       4.452766588769972E-002 -0.951654169998054     
  1.371105267416283E-002  0.405966003672462      -0.223753181104749     
 -0.736211797111281      -0.646505945160871       0.106122681625544     
  0.211802433263473       0.336018187417112      -0.530178220253600     
  0.179009119061736       0.127109396497778        1.49576254156939     
  0.182523224232637       7.173237870698201E-002  0.312372670464782     
   1.12586678265656        1.14765634586104      -0.746865527604656     
 -0.171468593230394       0.935810156438381      -0.546895006975057     
 -0.778690174228260       -1.28437586018116       0.129935970440481     
 -0.248081818290316       0.334276586571188       9.635130399642163E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.624790863122647       -19.4955163373821       -2.65173141749850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.02981185976712       -14.2410966880028       -5.63674135807286     
**************************************************
     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
--------------------------------------------------
  4.512212221437739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84120361174583      -0.243367846074251      -0.109102168058653     
  4.894954625070973E-002   7.72671059296684      -4.116215176363524E-002
 -4.116771535437024E-002 -4.483873250064701E-002   7.92394138166997     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.32355739591725        7.10115264260847        4.90676225021529     
   2.46876186303088        7.36310152715220        5.00976178944547     
   6.31896947078853        3.14262328948491        4.81472674251411     
   6.49727781883959        7.39930818256747       0.926593918886457     
   2.35797344130131        3.59053144988785        4.87654072312206     
   2.58340023150483        7.60601014139357        1.08976326177378     
   6.44622664706933        3.36574987867119       0.802383715625093     
   2.54575759237803        3.67674631718221       0.536583970849994     
  0.489774686688374        1.70744922737701        6.93060644401622     
   4.34668071566080        1.46988275724268        6.86412392812448     
  0.545886333273223        5.49322354448743        6.95874093993252     
   4.49850444297711        5.47006027499072        6.84221316333083     
  0.535551369678012        1.66362877098096        2.97942623703881     
   4.40730213034406        1.42484972783480        2.94134023241228     
  0.529674674114196        5.48374050494454        2.99646189489706     
   4.48034054258190        5.38742466956233        2.85451687109572     
  0.244394846184504        1.47063425783893        4.95774695398334     
   1.13436553943061        7.43917745780195        7.07386670733728     
   6.42090154044895        1.17301144883450        7.04741064850500     
   4.61549173301403        1.13001318295906        4.90571560026773     
   4.12938546666020        7.36780494251069        7.07901367461697     
   2.47849519081006        1.97054210473122        6.55246821685977     
  0.580116439909079        5.73132110694086        5.02407638662844     
  0.167142306987954        3.62955132690550        6.83257958667901     
   6.41691221866259        5.67160785247160        6.79998161980719     
   4.36805875020877        5.60515938067791        4.84052690065560     
   4.76399464963946        3.40114185273868        6.65243630876632     
   2.54282194419821        5.05430844025157        6.85530720503957     
  0.819504204854511        2.00490763077554        1.00312195508665     
  0.362465340107733        7.48950189089317        2.69130807665176     
   6.39486299864985        1.57656436433177        2.61093206288319     
   4.41733240028838        1.81593999779715       0.948649587003066     
   4.67883735141802        7.29413037669871        2.49524974127736     
   2.47830987475411        1.45830479125671        3.32378089026705     
  0.587279100975473        5.27298908692565       0.969713471033390     
  0.729727329263326        3.57894152281334        3.24466846964835     
   6.43835721013848        5.10387542056120        3.06951829876468     
   4.47265275583123        5.10733305414429       0.913175309828386     
   4.12735091341871        3.47830271859419        3.19266406671235     
   2.50654571933827        5.65507278275849        2.74094092768467     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.069684850510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08673761650553       0.293485281703537      -0.717571652047826     
 -0.280636223619092       0.322956827524731      -0.147453225074589     
 -8.977317475246559E-002  0.453209391097364      -0.254401952142863     
 -0.290519574364637      -0.535205721058287      -0.124291674518553     
   1.17685465334031       6.567468649414626E-002  -1.32033401456933     
 -0.332941677724482      -0.598636119324343       0.107380181162735     
 -0.156437950950901       0.202533668168388       9.885321988912345E-002
  0.272423666030249       -1.33507562269149        3.25621078938129     
  0.981470889379150       -1.04699524381985      -0.138893737027047     
   1.35455104912355       0.911796973963263      -2.836182227171697E-002
  0.135277152546558        1.17017211922558       5.558319483383716E-002
 -0.328797872176713       -1.38789040049776       0.239836592154915     
  0.117504189091399       0.381190053869015       0.263921627348025     
  0.132384519559495        2.14162650225422      -0.193815604913905     
  0.453927187618732       0.389186319894019      -0.568031222426126     
 -0.856602796067592       -1.03435699945009       0.189231431370339     
 -0.367003754716004       9.901537253911331E-002  0.415726904957656     
 -0.975199246912598       0.185022630001604       0.223271645628112     
 -0.339355474356557      -0.146911660644683       0.290027920923362     
  0.331197727710713       9.938777079607820E-002 -0.163959611548875     
 -0.155009564480564      -0.490409713658329       3.593907023012684E-002
 -0.520640807487338      -0.594557217207960       0.684812426246365     
  0.365173502630615      -8.946638926783920E-002 -0.623727569106025     
 -0.531024785952191      -0.605978320565990      -0.859113706564355     
  1.491185651788935E-002  0.348816709578610       0.497320856861709     
 -0.118419232846787       0.613493732610022       0.742792830367305     
  0.227992456882009       0.141168102825924       3.138565887017913E-002
 -0.195017537065312        1.51057144532742       -1.16272791027412     
 -0.356118718658534      -0.985165297506802      -0.480491945643885     
  0.235681734948018      -0.374488687660116      -0.112733584683821     
  0.179852132234070       0.757858402041272       0.287967658428876     
  -1.00505366420717      -0.190998006334183      -0.347328379237114     
  0.149573663115593       0.116448673168469       0.213059505359295     
 -0.283834351335659       -1.23702427577844      -0.516694538537276     
 -0.727054731043782       0.403801801566480       3.516160781356228E-002
 -0.892750468005353      -0.114359436421779       0.171417636196901     
 -0.353979599033820      -5.894190110374321E-002 -0.498753947577461     
   1.06487469626122       0.304480542096169      -0.687617535171087     
  0.896414422310664      -0.730131612393482       0.388757029836993     
 -1.817678197108376E-002  0.648443478301418       0.721861683526135     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3357504259735       -3.75627799069683       -26.4630795540773     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.2622839376676       -3.92155900584033        13.1113036015630     
**************************************************
     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
--------------------------------------------------
  4.512212221437739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84802754525299       0.174925909474770       0.123728176049143     
  4.911861177732767E-002   7.77441811621192      -1.560711363406894E-002
 -4.071660012384090E-002 -4.434739031710468E-002   7.83711094640149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39792327535313        7.49070926639416        5.16226705200578     
   2.59006938568813        7.45096545084223        4.98473924200120     
   6.51382761153686        3.47280017012785        5.22953019776920     
   6.75577450696507        7.56292480148243        1.27690327749796     
   2.54813642417904        3.27016535590410        5.15474488790826     
   2.84212565215472        7.47968718866751        1.09150468916925     
   6.62537523069241        3.70474544474084        1.26324318771816     
   2.64252699917643        3.53978283239051        1.28208541287699     
  0.574426725931785        1.45311709314869        7.08842862400696     
   4.55764035086065        1.58884927781344        7.10899412123079     
  0.606569107450412        5.38468760933017        7.01116358600513     
   4.56860911489621        5.44450026451481        7.09849829952651     
  0.724196749749911        1.53267767404755        3.19554779499149     
   4.67001074006963        1.73089794659022        3.16673501204995     
  0.824772626805204        5.40262615346043        3.16327928032936     
   4.54998150786496        5.56026732773527        3.23085815672886     
  0.796834333793772        1.66230896301598        5.15792296101897     
  0.812400356267963        7.32764754901008        6.89528382612580     
   6.41194746871605        1.25594228928722        6.88773257181852     
   4.35421413684523        1.54229961049276        5.18604333869770     
   4.19671687056226        7.44971545318224        7.24187442923951     
   2.68055038768727        1.87051206269140        7.35299241644316     
   1.07720399096017        5.25506642682831        5.11177608586475     
  0.318307145622146        3.44135928705450        7.12873088767870     
   6.48871737936669        5.88894428391946        6.98715321803966     
   4.41918071798336        5.81376697172930        5.12506917419252     
   5.02160717723546        3.60917130183794        6.96076023869240     
   2.68937720287169        5.13249401577573        7.40464354439915     
  0.610566382275949        1.30581203917134        1.21215912861435     
  0.472408503264878        7.39215843811163        3.51859869753285     
   6.53219687784742        1.97648465630633        3.46869253364188     
   5.26875597619943        1.64180900730215        1.11337862265517     
   4.98184568207673        7.42215855592912        2.92385472740203     
   2.76928188632522        1.47996633050220        2.91650651808601     
  0.502436895502488        5.41556137283735        1.15443950321831     
  0.992469400740737        3.45260887722393        2.99243314195037     
   6.71136788831684        5.12712687553306        3.41681125951421     
   4.84467302806365        5.36726923352198        1.22880053257247     
   4.30900731889704        3.61219763671663        3.37356375213561     
   2.66747083175268        5.95925832089079        2.94435659795940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.786086475666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.425644323133089      -0.657555996716054      -0.288425590136679     
 -0.466747296508042      -0.633339447358499       0.554517706118925     
  0.478473481948796        1.05721309070500      -5.993163692799215E-004
 -0.384914082714788      -0.708876215558209      -0.286765298082006     
  0.447788019876533        1.25110484745837       0.511849509246765     
 -0.866110978629044      -0.155908635422594       0.322877400203061     
 -3.325550927285911E-002  0.116388793898052       0.492558673466084     
  9.224656599621653E-002  0.570674080370571      -0.224122160194554     
  0.194588170077223       6.932269295137260E-002 -5.321117043810285E-003
  0.877170110565379       0.334457178165619       0.612808381010520     
  0.679663354474825       0.128669744657004       0.131149450184036     
  5.525835192308981E-002   1.16698681383088       0.430459640398023     
 -0.453406669859411      -1.961365821645544E-002 -0.806893279953141     
  0.129659574217306      -0.744698842051018      -0.391385044894806     
  -1.59263688324783       0.224917178732708       0.277486308901810     
   1.34532378907479      -0.375104982984975      -0.830353483954502     
  0.428893991201820       0.335303321048009      -0.248200570690256     
  0.813913156381071       5.258458347542420E-002  0.110558953360212     
   1.93896466204240       0.144146709628512      -0.305194750545986     
 -0.272303987924210      -0.532848070762090      -0.816162378124579     
  0.688506706686052      -0.132353838716525      -0.995612540213745     
  -1.26921010109764       0.228950529875610      -1.496945834766625E-002
 -0.200009343578371      -0.204842938416245      -0.343085445470233     
  4.144773173887758E-002 -0.525520559957503      -3.605474114984335E-002
  0.730171951546694      -0.216153626475408      -0.211651754269653     
 -0.100811254904749      -0.277380057764130       0.180929695790940     
 -0.738177065911552       -1.22028332589076       0.177228385222772     
 -0.788479544271430       1.678508685959262E-002 -0.557518444050746     
 -0.153520562603344       0.297707992126429       0.131481598639371     
  1.150116741283807E-002 -8.581806618257720E-002 -0.686851392706806     
  0.818793088906710      -0.730810358817604      -0.172962222724199     
  -1.82923823425079        1.10175068888364        1.49186476592950     
 -0.143944223448151       0.980316954006134       0.613800993346877     
 -0.552080036092482      -0.767050803155032       0.228841178216449     
  0.185798706222060       0.501173001714259       0.459706545077544     
  0.340734094414800      -0.350349988642214       0.134523979256603     
 -0.619746039917117       0.502235956792197       0.284783550644682     
 -0.190430681051643      -0.225664340682656       0.161316080304453     
 -0.232953399485854       6.675266952713874E-002 -0.329996685343330     
  0.168026841680865      -0.585129070078424       0.248870734120519     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0549225054369        8.33487148834145       -19.5640274649464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.6469674366077        13.1518017053678       -29.9886119256593     
**************************************************
     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
--------------------------------------------------
  4.512212221437739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80476857378440       7.525401620429102E-002  0.154048399173307     
  4.866320795472486E-002   7.89343160493765       0.218147525184836     
 -4.029270412949799E-002 -4.388569457002233E-002   7.75551965620339     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72340693118438        7.78321188106407        5.53927816586096     
   2.80892178499203        7.68341752188179        5.33362497654524     
   6.70198380014177        4.00556542915973        5.51327355267221     
   6.79794194862738        7.73391054961702        1.53804555494751     
   2.63191686662113        3.53228299078114        5.33920164220272     
   2.93300080171438        7.61429136934322        1.48577482030168     
   6.84025071132402        3.74517471454014        1.35944368621678     
   2.86965206287169        3.60981187218378        1.50842917428865     
  0.621283138858771        1.67772690982367        7.13605404498090     
   4.65593122683474        1.76866111311154        7.21489445280873     
  0.842110726784551        5.70447952149520        7.35477856630004     
   4.56559863952546        5.73040596682813        7.29401766383648     
  0.815315715476849        1.72342811296972        3.28612626859310     
   4.78773086553463        1.82329172334984        3.31020164414033     
  0.824041608089906        5.59782891536105        3.40074422558848     
   4.75436322747653        5.71873916830204        3.41924445097895     
   1.23125244433556        1.39921873725389        5.15335460052376     
  0.929329334897851        7.71529902827215        7.74319206762638     
   6.60493313739957        1.45284992882712        6.94298276560038     
   4.27413085706995        1.59408419442091        5.24313595587027     
   4.31984245602439        7.76403337414940        7.32677588401203     
   2.59814000310113        2.01839843812140        7.49570556605302     
  0.812903775886822        5.92647939136322        5.31337275377537     
  0.550623846371036        3.60250530260435        6.95768471724772     
   6.54848940328948        5.93497859332296        7.59960490167298     
   4.83511001457055        6.07985867422910        5.32004185902758     
   4.93992289910929        3.79376038534312        7.20851434099966     
   2.69312817132508        5.47878560601585        7.12425321095851     
  0.537169656369419        2.00484852368447        1.24048459833155     
  0.480639724429357        7.61518546761390        3.13637650973227     
   6.69794085097897        2.05954340123482        3.97275344884098     
   5.31166028928801        1.80053909829152        1.38326797906225     
   4.64133861827405        7.79538150623191        3.52102582657109     
   2.71252207074288        1.52793550974781        2.75661569179419     
  0.961778061984721        5.27122814385871        1.49662377559310     
   1.22456268402747        3.61358411374828        3.58770206300828     
   6.70045662705459        5.31828179748326        3.45271532086853     
   4.56490122901771        5.57486256715578        1.50266501537600     
   4.35721780872836        3.77427315268863        3.25483758371669     
   2.67847438079680        5.90726492308179        3.45352914239500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.984984924951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.482788420803228      -0.531862559523399       -1.43190624345922     
  0.772165275205699       -1.68593405866160      -0.462452783465581     
 -0.762798581889121      -0.547689741017811      -0.765817770720914     
 -0.631453114896191       0.136968983782859       0.550884288114801     
  0.979943651840088       0.362613612561284       0.713514039598512     
 -0.762032449273852       1.884598566954033E-002  0.637091103018521     
  -1.30387239859662        1.13474394209369       0.921235120638046     
 -0.945967246270520       0.738829305004013      -0.669321339990707     
   2.80780531072773       0.236310489374761       0.202105651972443     
 -0.380818067223453       0.100145549376694      -0.271542589190764     
 -0.476401274577900      -0.320694019017669      -0.867354327830400     
  0.688053908480325       0.266134014716987       0.103175019158000     
 -0.543953605348638      -0.161760923768330      -0.937711300555416     
 -0.676167436031137      -0.340973461505029       0.915813718743199     
  0.347124057146864       0.637637532138756      -0.530461311303720     
 -0.826033163854954       0.114903221643577      -0.247613297063675     
  -1.38317744125545       0.882697916583484       0.937318629064181     
  0.108390479832643       -1.81661857769544      -0.507453158012781     
 -0.476098475543646       0.227744733750988       0.163978820491758     
  0.306793539397734        1.58427204894260       4.240409852380217E-003
  0.604103893652994      -0.547293410850130       0.784277374832571     
   1.22757127265662      -0.143129303375981      -0.440068151692695     
  -1.26831695680975       3.683475820546935E-002  0.977605089056716     
 -0.260746318760914        1.51959142601230      -0.576287805733620     
   1.15513409566458       5.862179458513125E-002 -0.756703150762848     
  0.348925272317532       -1.38898966990649        1.00646153848986     
 -0.121698250107959       -1.01713112432309      -0.469712274300608     
  0.421797278696857      -0.239170029876613       0.249385293132061     
 -0.600237233822055      -0.410224932614592        1.25543298794089     
  0.175471823254882       0.497374209703513       0.594791413672037     
 -4.662267510411772E-002 -0.234849490714976      -0.613709827200775     
 -0.810014797516530       0.129579850112444       2.112291693758304E-002
   1.69447585264399      -0.557831649635420       -1.02962982937757     
  0.424568070924751       0.301150926421642       0.687034692128462     
 -0.224631678298022       0.314510711228727      -0.873736248290145     
 -0.946492630055843      -2.689724808667571E-002 -0.242404106175926     
 -2.272437074781785E-002  0.419855890685256      -0.395412676234993     
 -4.741292681767138E-002  0.836768714149107      -0.491645434697428     
  0.878359029731447       -1.11384839282455        1.69027453951083     
   1.07390551103651       0.537813486126119       0.155014337661841     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  9.583202283271088E-002  -8.28135391525459        6.25827897306285     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.4970428500291       -14.8097809591307       -1.91822579987699     
**************************************************
     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
--------------------------------------------------
  4.512212221437739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79560253184786      -0.255528193155878      -3.565074422309052E-002
  4.884061465671247E-002   7.79316334411903       6.118757227401315E-002
 -4.070119879876561E-002 -4.433061562123262E-002   7.83414650694897     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91511245952816        6.13561688992403        7.06476179089995     
   3.16111684848778        6.33816211789407        6.65175610608268     
   6.78924821089933        2.20265702545782        6.72455418914514     
   6.95707824512448        6.27412937652511        2.94966334966017     
   3.00722957701314        2.40982692374045        6.71187598028685     
   2.97207231021782        6.29201908014253        2.85241106406865     
   6.98487530013176        2.54251972958657        2.94163864278589     
   3.07852391441528        2.55352096441481        2.76154612373488     
   1.04154936801630       0.730219679438142       0.894355743159358     
   5.00628704806876       0.483646608365489       0.873960239844527     
   1.06891099046900        4.44715267116768       0.872602567204227     
   5.03349666848284        4.40959669610449        1.00315719243786     
  0.998893215757765       0.649356892222266        4.95042399545789     
   4.98415096877524       0.522256345488028        4.75360427161610     
   1.05349255438242        4.40479753752014        4.99368846982637     
   4.93980699377459        4.42827242858922        4.82992243723781     
   1.14261743350818       0.902817980645338        6.84668145937550     
   1.38303043131040        6.30067022386474       0.622234360306333     
   6.99990032235630       0.102277534351935       0.848676683015497     
   5.09960120354824       0.150176056689959        6.85878063197934     
   4.83672066077789        6.28944454305632        1.32655368733141     
   3.08820299621698       0.678508465156475       0.997203441258307     
  0.960188895139397        3.73629894910548        6.83231059197208     
  0.940931428213751        2.56865469208422        1.37050798178951     
   6.94830219344387        4.57700826736517       0.999032699699139     
   4.97447419436704        4.69988902753689        6.76990184942197     
   5.18058257047597        2.51875153505851       0.531459272038622     
   3.07556961445746        4.17059925676622       0.879315366602540     
   1.08061619941096       0.332033941780889        2.96673914143846     
  0.869902931565612        6.31723126556255        5.39026758500425     
   6.94604534959243       0.582420682483158        4.86972366117962     
   5.28320281274298       0.782027513574168        2.85383622595491     
   5.30079129368866        6.36330646920107        4.67215904977262     
   3.05027542779142       0.208147872025428        4.76957178086902     
   1.19529809668117        4.65972227141963        2.82209274127017     
   1.47849459951728        2.54361496526686        4.52874402315690     
   6.80350770796126        3.97682439303239        4.94402648320012     
   5.08972734354379        4.16947661708305        2.88472599972854     
   4.62927949965070        2.45778518366013        4.99516967042565     
   3.02756640186457        4.66899976814653        4.86335423668690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.889421279506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.496418665290503       0.499000413163026       -1.69973433995470     
 -0.659959059459812       0.361665908971511       0.862634160465077     
 -0.248253911431032       1.653257487085309E-002  0.282059808778619     
  1.497509149375798E-002  0.662024558326171       0.272797946397534     
  0.315538619043809       0.362788636776779       0.494414295181249     
 -0.114967828614339       0.952648168181112      -0.287378389568429     
  3.393081412064795E-002 -0.748682507318995      -5.263621332167584E-004
 -0.143394450026091      -0.770864961506091       0.389350025521115     
   1.34336219686804       -1.71140834749725        1.20000917409940     
  0.391089201615343      -3.555700634730375E-002   1.29885483923983     
  0.681304292989317      -0.334086880419843       0.543678911948537     
 -0.840033854376151      -0.506631900920472       -1.64408507126887     
   1.72720952283764       -1.05245186744865       -1.12219489734870     
  0.205977143748703      -0.419119485654679       0.399791404543953     
  0.114774779747305       0.117402379608879      -0.677001998282528     
  0.473983618760914      -0.495548359891516       0.287232434828409     
 -0.483631717627817      -7.396485060147498E-002 -0.565818194057854     
  1.080096012360620E-003   1.03931019033752      -0.281538152339323     
 -0.453787961869485       0.129678128480160       0.284393931330666     
 -0.910128330077196       8.619557525556469E-002  -1.13361678432180     
  0.208674519012501        1.07393217454275      -0.214277352051742     
 -0.534947881333022       0.527976058261487      -6.875143557596347E-002
  0.455542840602809        1.54306791880871      -8.832601085833713E-002
 -0.417460514889263      -0.313499859344346      -0.410656851618541     
  0.175761375381161      -0.282689607024598       0.275065159688941     
 -0.303118305858137      -0.156194977568812       0.639087303406893     
  7.589793110129014E-002 -0.978992232015927       0.494119256032649     
  1.108509457600177E-002 -1.246001573931835E-002  6.037750916914723E-002
 -0.354882351014960      -0.524029119440056      -0.384195406331819     
  2.242168215201596E-002  0.123885678186243      -0.325028388972728     
 -0.328714816378162       0.982287212526811       0.281727941459610     
 -0.710374019248791       0.310582396973169      -0.555519082243011     
 -0.294234005641737      -0.284228127469747      -0.359286037993882     
 -5.514232510645255E-002 -1.941665373962585E-002  0.241125182480948     
 -0.455275494456127       0.680556151243439        1.27884029751184     
 -0.682112590091836      -0.249585738622962       0.106062528470169     
   1.57349199815316      -1.224235242819427E-002 -0.473655354012963     
 -0.475841017230265      -0.407948084827845       0.503805305268291     
  0.315938953863372      -0.543562314368124       0.100549936823142     
 -0.179081379042803       0.471112306524614       3.172909737416935E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.11336733548579        4.60350992951231       -14.0296590367042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.4525841333489        2.99725964859417       -9.61719389086331     
**************************************************
     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
--------------------------------------------------
  4.512212221437739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89584436295364      -3.827916681850385E-002  7.010178392867816E-002
  4.871472331224803E-002   7.77316677689527       6.114116881640842E-002
 -4.086087410722037E-002 -4.450452953356796E-002   7.86488073091049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33878027022114        6.66009766966630        7.33907005688436     
   3.44989293575872        6.63032802542910        7.32914598490612     
   7.62501470194362        2.74637286567458        7.42368931941914     
   7.31262123545738        6.64438252852850        3.38082946982582     
   3.53552131897242        2.88115646175776        7.76624678013129     
   3.38620835673965        6.73885382657926        3.47951917427173     
   7.60220218165266        2.61643983959639        3.66316507970900     
   3.69652309767789        2.77050736223011        3.72663888191502     
   1.40459204388129       0.783244381108784        1.43128802558654     
   5.58849695778558       0.955132867640405        1.56093138505102     
   1.57876048531219        4.80568137129110        1.43049670997045     
   5.51338458764580        4.67528881687648        1.54509043670698     
   1.47377932878014       0.762291354973726        5.62046256071829     
   5.47748157551281       0.931284555033752        5.53203104710041     
   1.58112685665276        4.82560005624136        5.49497406050881     
   5.58178473882005        4.72013926164853        5.39439663894239     
   1.61649274799174        1.20506508427116        7.47514951556369     
   1.84677585817926        6.77374361406788        1.23448127749046     
   7.48196738970846       0.564492771170116        1.31067321991129     
   5.47800849390742       0.543082042802119        7.38296493892877     
   5.47630608783639        6.68837673494768        1.81815928931594     
   3.58541972355752        1.16439481745692        1.52625155665486     
   1.98466593923814        4.65483643193484        7.46835753437164     
   1.21703772312383        2.92292920565892        1.71344114663847     
   7.58745477736731        4.85030186101078        1.04083506450045     
   5.07684635583713        4.86920638876138        7.37440029163693     
   5.76462238935651        2.80648840499284        1.11950013184991     
   3.53450604501979        4.49004891991347        1.86719437899421     
   1.43921021042182       0.603131687276461        3.58917908473646     
   1.49036991778672        6.72498123481889        5.90068408291125     
   7.47879708417906        1.04827900438796        5.86879082526381     
   5.52517657628088        1.11594730838175        3.55288883718444     
   5.91008354329814        6.71137684034236        5.19885789335839     
   3.51091898486596       0.743604460806221        5.32761033673201     
   1.29283030490394        5.11032858065802        3.52075893181664     
   1.46750267332584        2.60127615158029        5.11603221553870     
   7.51598008510848        4.42069419548389        5.87592788334477     
   5.95126395396430        4.57943059821853        3.49292680470931     
   5.27830658307854        2.80486328558503        5.78450242833876     
   3.51108965595510        4.86106036032343        5.04607543269843     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.059771735221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.413755869748078      -0.423756959353583       0.368358308164693     
  0.907823024782337        1.05880870297200       0.370337370021385     
 -0.588102052930186       0.262601061526666        1.42824716143565     
  0.909273462413349      -0.160817604652103      -0.206810143053469     
  0.632634474354230       -1.17566615801287       -1.04750313783100     
 -9.496022787002754E-002  0.324068141253391      -0.498441964866900     
  0.752323030533919       0.714058244976432      -0.159192735892661     
  -1.35566001376507      -0.257552435149320      -0.158342414423912     
   2.08657526270154        1.97415957939046        1.04903720989625     
  -1.23225021762421      -0.892871275816793       -1.54951606369432     
 -0.378529260533061       8.234037208047287E-004   1.97342036705903     
  0.776318029105924        1.00101828293317      -0.527304271945736     
  0.723413625588789        2.15955693388969       -1.88986967696574     
  0.349907994978192      -0.938862528034726       0.190587104899220     
 -0.522947188298900       -1.35983974310338       -1.17442035995489     
 -0.456385657673319      -0.239742968235498        1.44016597897288     
  0.525614382015903      -5.631322695675479E-002 -2.329857614888240E-003
  1.688439893130551E-002  -1.16006738851217       0.418435106029827     
 -0.571686640058493      -9.189193359874605E-002  0.800678717920380     
 -0.865104017772777      -0.450163731004425       0.702978753782279     
 -0.797542672236117      -0.214476924670906       5.021147008082828E-002
 -0.150296192864741      -0.164804526932782       0.864010907581190     
 -0.210994119096174      -0.780009394090147       -1.22706644789160     
  0.316751326976366      -0.779834837996310       8.220229426290251E-002
  -1.18250439957335       0.998017430188734       0.375361603768608     
  0.317573822472233       0.904039019758342       0.185430852850189     
 -0.148961161608209      -4.304282998117487E-002   1.06234422296507     
  0.647503714531634       0.153302870065668       0.166437933731017     
 -0.576109306304878      -0.781514142902691       -1.23946478004477     
  9.101305521365596E-002  -1.66898053149907       5.390573738411460E-003
 -0.603598899563563      -0.960290755816135       -1.26701977643941     
  0.823666072621206       0.605500264411413      -0.275541530891674     
 -0.781547032491421      -0.480832026965908       0.781270098286447     
  6.124235319582447E-002 -0.720136408206701       4.881678810611866E-002
 -0.194235343224307       0.179120191360303       6.469360266029323E-002
   1.16071814370660        2.39737566074203       0.390744663981385     
  0.110128181222006        1.27473790469087      -0.956311493789960     
 -0.111901865218197       -1.02105378154888      -0.157805146740762     
 -0.368592528744262       0.285476467013422      -0.815408140865720     
  0.397968865548822       0.526976167111171       0.334158805435677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6336337284972        8.70239440161308       -16.6293871889910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.44644939307964       -2.72194253255097        1.80006379763853     
**************************************************
     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
--------------------------------------------------
  4.548096460003177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71820632454472       0.104466169935560      -0.144673311074804     
  4.926420112180035E-002   7.86996412172444       7.297975951477592E-002
 -4.093174198208220E-002 -4.458171685502967E-002   7.87852134419914     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57368819701689        6.89963226777212        7.51810925438850     
   3.58728115555002        6.94290088893650        7.69411881865146     
   7.63575494018996        2.97845504866863        7.70676274119843     
   7.48314970584822        6.77531394267387        3.74666851206461     
   3.82611039808304        2.93518172065110        7.80044516089499     
   3.56844908764109        7.01880173134468        3.74212054051184     
   7.53071679750109        3.11643672734574        3.55142299605273     
   3.81137461699452        3.22554432306907        3.92671107175438     
   1.79459444527305        1.11620942415333        1.93268279046045     
   5.66339588880570       0.925558809729055        1.81885069782163     
   1.77140899189772        4.92354644153749        1.92071803053245     
   5.61862989557650        5.06474353237133        1.75259246088526     
   1.69367754702142        1.12634176873651        5.69090653484488     
   5.68559582654574        1.12578981465584        5.48866170099485     
   1.85397809726750        4.86620533817860        5.74600490935882     
   5.72395977745093        5.03719369745621        5.68716990383108     
   2.24130584467490        1.31332150157502        7.82633567920556     
   2.09323314328572        7.02454028682101        1.65133708955522     
   7.60214140979838       0.904583414826332        1.29879839437900     
   5.23323445934200       0.702639371152654      -5.244115087309150E-002
   5.27492352627300        6.92997089478472        2.04386982797827     
   3.73849196693946        1.15959208247923        2.40911450233853     
   1.54210449904729        4.66028478123156        7.80525610937487     
   1.49270441668624        2.99539049215763        2.01251771104931     
   7.64162046121365        5.41191660124855        1.87888440816335     
   5.79021508334046        5.29210455958342        7.70968225415626     
   5.93116469640278        3.08339227952402        1.66025651455170     
   3.74545813401482        4.69915555543639        1.78244984340170     
   1.32031185917974       0.639993891134587        3.73426596053780     
   1.63750287873189        7.03008978094154        5.95888238875011     
   7.58908214553813        1.44563807420972        5.98742743509730     
   6.03223671042228        1.20288311934432        3.65546346301862     
   5.95288051000256        7.01898222174260        5.53405406497550     
   3.69103606148960       0.750109754267373        5.40029328357466     
   2.07431215751275        5.06235662125979        3.87161514870942     
   2.19121662590197        2.98121162706753        5.55509144787715     
   7.64047442756589        4.75548720987708        5.53497429159453     
   5.62614118956706        4.79530738513577        3.80856921516469     
   5.49042228082150        3.00173745595312        5.80695733253024     
   3.82114727385367        5.26611649420573        5.99928821103594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.784989582877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136890370152549       0.703503300169465       0.838840093031513     
  0.294685042195193       0.426646005484328       4.330070874626157E-002
 -0.279274963290524       0.198724391614845       0.180514209287555     
  0.513434829324184        1.73846783878684       0.114823064371555     
 -3.853428776602504E-002 -0.168204093908115      -0.194874207041040     
  0.196680930043216       0.321554092791126       0.562868570330508     
  0.220220678637504      -0.843831447306204       0.745597758391401     
 -9.416450512912089E-003  -1.29534961629682      -0.897309761685452     
  0.249387377964030       -1.36910442302578       -1.04210805736869     
 -0.545518656455298       0.645365693037082      -0.727903418275216     
   1.29436579233296       0.887894621162269       -1.23498160180885     
  0.701537511398784      -0.178564087136405       0.255997836909665     
   1.71050150123928       -1.44515676014759       0.134599158124699     
 -0.521737006401063       -1.12253809368582       0.721988360993607     
 -0.183581630201275        1.18086192854519        1.70194641009268     
 -0.349619958610796      -0.206220778248556        1.61093113121437     
 -0.687042556884809       9.853318940599365E-002 -0.673278727131777     
 -0.184556196633755      -0.914276403784669       0.176002300156991     
 -0.287350909371863      -6.597744525851568E-003 -0.258527444299770     
  0.821380113632204        1.37291559255105      -0.672421272755261     
  0.588462010873860      -0.187667260535303       0.294159762053088     
 -0.381749122807928        1.29318557532631      -0.410365117500112     
  0.582882351662477       0.376093336232436      -0.316306378928194     
  8.097852214745642E-003  0.159988104634085       0.598067710997409     
 -0.876221427362122      -0.721598862956599      -4.688188099344558E-002
  0.151407117324079      -0.516966670022291      -0.266262530390365     
  1.318307658229925E-002 -0.341241585275685      -0.483286786999409     
 -0.434742284602698      -0.339511718017105      -0.349305025498638     
 -0.110861533520452       0.680628135267850       0.874846915813420     
 -0.658349387104411       -1.05932153724225       0.413598213246550     
 -0.255959180576157      -0.565741519966965      -0.240970243042738     
  0.266140728460505       0.294974054678362       0.523667508636259     
  0.439140270122251      -0.240684167916086       9.043036180457782E-002
  0.246913061404160       0.613415015944853       4.073235670155304E-002
 -0.829468518569210       0.205574258667721      -0.696268641375352     
 -0.550892606067672      -4.744745743211378E-004  0.352600625560492     
  0.369712529090959       0.172069928795426      -0.472470077931346     
 -3.691425930144951E-002  0.370983692445210      -0.933540628752017     
 -0.705868751593171       0.658781261900295       0.595874620290071     
 -0.880918817165248      -0.886891124174334      -0.955948481036498     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  5.533287153882365E-002  -9.16463970994029       -9.39922244441537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.49915554630948        2.19805688556226      -0.852118203450728     
**************************************************
     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
--------------------------------------------------
  4.548096460003177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72986909418137       0.105567523873257      -0.120946012332733     
  4.900405742722860E-002   7.86289760806886       0.114759752714044     
 -4.087685498879800E-002 -4.452193546594007E-002   7.86795672302264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59998613815280        6.90532305103941        7.60074174130048     
   3.60135612768908        6.95524707833168        7.74412068508100     
   7.57163980528214        2.98615829289136        7.69281095431025     
   7.52285725582527        6.78183697801297        3.81750846964004     
   3.82510261811648        2.93959304698119        7.82724497754878     
   3.62963931851294        7.07161351049883        3.81268753184778     
   7.60200883243760        3.13729262639855        3.56694903624602     
   3.81342218728126        3.23028741918554        3.93149638572243     
   1.79897501116647       0.990020163966598        1.92372504718003     
   5.65567096182657        1.00228078864041        1.88537617099549     
   1.74153646843729        4.93786062355530        1.90447741397380     
   5.69815674392386        5.06039109267190        1.85549742090406     
   1.71105479672403        1.09147172606648        5.64859687212290     
   5.78358744252999        1.09386804432163        5.58449657848659     
   1.82407770640787        5.03225626447085        5.83134737941048     
   5.74398116543739        4.94338133850815        5.80193317538725     
   2.17662286371536        1.46456763776861       1.610266353791807E-002
   2.12174094417413        6.96382253166608        1.69320996739256     
   7.55300958427636       0.932485124284387        1.32174390863858     
   5.23341755500505       0.834760481163569       8.942862032082656E-002
   5.30974687639067        6.85197383416666        2.23031695572385     
   3.78848222865019        1.29494606833938        2.38212549823946     
   1.58826334440806        4.88906364726192       6.289085476069228E-002
   1.45327015681969        2.97534238451431        2.03798848307645     
   7.56843743249806        5.31356803544438        1.96836496167959     
   5.94248657696699        5.22966009257819        7.74656523775437     
   6.01810686416553        3.00750080520465        1.46572900629555     
   3.82159171816828        4.70379911992256        1.75510383734846     
   1.30322286446696       0.819071214390966        3.82930085623182     
   1.56572694320621        6.88473009423502        6.03724421820940     
   7.63029401292176        1.39317597104602        6.01155350283378     
   6.24809253820869        1.23510913798930        3.66746707270898     
   5.96363742092110        7.01147764080958        5.49902576664257     
   3.73554244079939       0.835453710293154        5.57885049213434     
   1.97813773166389        5.20896408074775        3.82925980516981     
   2.15276006082954        3.03046435387235        5.53627118276756     
   7.62804207711220        4.69163855214298        5.58662994885605     
   5.58601766029726        4.81652482606670        3.79164751446909     
   5.43269806005935        3.00003139316575        5.87696287102839     
   3.76052432517372        5.26650299575944        5.98633204535364     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.882882587910     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222893049029020       0.595929757208433        1.07573649466775     
  0.786501436798984       0.262862412780830       5.956058899468797E-002
  0.935117544935844       0.442065650971168       0.401996585935980     
  6.186643929522856E-002   1.42622668775301      -0.358948809577793     
 -3.967684132182606E-002 -8.172626985770348E-003 -0.124756805852460     
  0.479524808200866      -0.246795011157063       0.562365897951784     
  0.193759620958454      -0.462046260314094       0.672532134118289     
 -0.545524694907419      -0.656236674160768      -0.407992513868860     
 -0.868821260785560        1.03370584898470      -0.797690391880797     
  0.484984392555299       6.483554594763930E-003 -0.773840107823338     
   1.51594208986838       0.581474333107352       0.161161466778850     
 -0.340331996709781       -1.11016559358140       -1.14666138331214     
   1.34815743782838      -3.573730917281983E-002  0.714060016517006     
  -1.27944454010659       0.212587182897879       0.593971258303274     
  2.159934962685630E-002  -1.83056924291598      -6.012093474408407E-002
 -0.686892186316189       0.959653154224963      -0.227097783435379     
 -0.326267803441000       -1.13852913403316      -0.844643292366970     
 -0.249346355912033       2.249297745461960E-002  0.284819304044915     
  0.979696771894338      -0.907137941142431      -0.149114346674238     
  4.301612419053893E-002 -1.018367248709572E-005  -1.85054163196107     
  0.431829350228233        1.65422317675913      -0.111680789531415     
 -0.833357663021607       0.291365701435046       0.234201504204502     
  6.333128768344835E-002 -0.265682014618375       -1.53289696963485     
  0.375015088679974       8.327121010937184E-002  0.262288865138197     
  0.374312266368051      -8.378749715437986E-002  0.184399910516419     
 -0.661857814037401      -5.841381209370421E-002 -0.514035177205020     
 -0.808431858768593       0.569603726904073       0.977811138236540     
 -0.831816860162773      -0.351182645951047      -0.223674892184539     
  0.910942232425127      -0.484151975053447       1.302704489079422E-003
 -0.188274481582401        1.12775677320256       9.766632444973238E-002
 -0.404380066453924      -0.799538864272513      -6.227363164597132E-002
 -0.810866663197782      -3.140045619178401E-002   1.05487637053783     
  0.184150671053872      -0.355882735376450       0.802341768156865     
 -6.844022026239652E-002 -0.332471253011792      -0.707784480543244     
 -0.211235614483942      -0.113395555930126       0.406337481407185     
 -0.452632123195948       0.243717087633100       0.177060198344053     
  0.481412219007068       0.517392384573939      -0.146836731517319     
  0.178647102123487      -0.305684933095489        1.00678364763638     
 -1.217932962061025E-002 -0.167191933379169       0.379134664879933     
 -1.213776566312406E-002 -0.281582172938776      -7.086675200477804E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.22257845010473       -7.97704522036249      -0.378608875755339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.91967901498555       0.984388263431117       -11.0838196785406     
**************************************************
     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
--------------------------------------------------
  4.548096460003177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84884925913822      -5.817334643715349E-002 -6.227623797869734E-002
  4.878146897290823E-002   7.73167078733608      -2.523156208759106E-003
 -4.070860007238523E-002 -4.433867688280272E-002   7.83557110037265     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.597977057201924E-002   6.91352990698094       5.028969617174701E-002
   4.05757581909865        6.96691694249135       0.180495802646513     
   7.59012588753663        2.98069280361747        7.75030064497509     
   7.80886151484206        6.70085949050049        4.05148334658349     
   3.76074520074418        2.90476424198952        7.61199277650292     
   3.94174701093854        6.74718541417717        4.00634476690318     
   7.53728210211283        2.99721886884351        3.81724126038314     
   3.78497097752646        2.86080013968799        3.70750013520612     
   1.83987067696673       0.911244969231855        1.99819018150415     
   5.78240933577686        1.02408576601432        2.02450622168565     
   1.83145557674544        4.86011440119850        1.89881262793762     
   5.83375244580325        4.94776778377369        1.92519630163858     
   1.82050692505958        1.01192160721334        5.86398086427335     
   5.76603218425214        1.01818691359755        5.90397695755939     
   1.82492459062142        4.89344204466858        5.76915261290905     
   5.77651033145308        4.87880967347254        5.84116135402089     
   1.24673665878356        1.13759366571137       3.082597119435755E-002
   2.08204825884509        6.78226535728491        1.63684982679898     
   7.74259156274057       0.800665556856963        2.28304398067649     
   6.10586150545780       0.979060265248741       8.245396740688854E-003
   5.60664584367567        6.93120676454575        2.16722573586302     
   3.80863133057067        1.48622294770866        1.62691407902718     
   1.76753248241841        4.49403687428604        7.73705930110530     
   1.54094950558570        2.91575009367543        2.22573815490698     
   7.69355439350100        4.98999981317099        1.78853340305413     
   5.75246402693503        5.17112020360800        7.76642880712019     
   5.91708362965898        2.90854506811584        1.81139490056198     
   3.89814024728748        4.69404348674688        1.93372303830265     
   2.28451803700322       0.741648869274437        3.87294926557904     
   1.50470116283752        6.84525640935272        5.96952441823431     
   7.73024652449746        1.12981357890436        5.44598374457587     
   5.43504685428436        1.09506661682874        3.95486469752141     
   5.92534792236649        6.85532595894577        5.77027337867761     
   3.92619081505905       0.744190514508062        6.22476026126525     
   1.85937847485595        5.09068794253846        3.77941911892838     
   2.15957653158259        2.98211088189760        5.60646060826928     
   7.67104532775224        4.54732306794785        5.51782703432657     
   5.82993354643096        4.90016059610406        3.83990184015816     
   5.89353487152177        3.10128838585132        6.11105706466291     
   3.80017483097026        5.20988031148738        5.92032960112428     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.736168806616     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00127378868953      -2.404295010279070E-002  0.280991381805038     
  0.133627942645317      -0.863331130523810      -0.822945071704527     
  0.584364024078834      -0.543406773625297       0.781749948538934     
 -0.557390993652902       0.974213921771605      -0.988311865444046     
  0.163353979431291       0.936183088905848       0.520822913806947     
  0.141974403813432      -3.779939064569855E-002  0.246301952747526     
  0.871528568333751       -1.24720554931169      -0.667914705677916     
 -0.710200326250888       0.443304572661296      -0.603418463598992     
 -0.669958178885468        2.06607394946508      -0.681289171726322     
  0.813896010612008       0.781638637059413      -0.836304662935768     
  0.401542149883059      -0.473785065674761      -0.296721090695162     
  -1.17548123515394      -0.486212688162212      -0.925013245635481     
 -0.457850757955125       0.343773525534215      -0.363873965854125     
   1.36205778941653       0.130711537403374      -0.342039853367223     
  0.503598153311131      -0.526169339247259       0.358456249346026     
 -8.661223861546505E-002   2.36379008217221      -0.231915544541698     
   1.54732080512773       0.714376730873942      -0.389083252277163     
  0.179273502106443       0.178338705438193      -0.287809882394917     
 -0.343248565372389      -0.917651345025671       0.546019407818338     
 -4.069396655988457E-002 -0.541823803270397      -0.165966828400174     
 -0.563181257298652       -1.14702694870971      -0.344864799382603     
 -0.558616104920322       -1.37087631850940       9.161538516290724E-002
 -6.922739004636989E-002  0.503897807874216       0.100030986744977     
  0.464716745189814      -0.129506489894632       0.117317024520425     
   1.13023476360371       0.528883778001076       0.325861608929337     
  0.295988229412769      -0.292084949234511       0.703278734414215     
  0.562461371983894        1.08245218426419       0.203249758419165     
 -0.906824695789085       1.955034979539094E-002 -0.165921889857858     
  0.211567388963943       0.188612175990082       0.659851479889229     
  0.425285113495231      -0.267313803049718       0.315194136409413     
  0.170374843997177       0.280953682413216      -0.147462785106309     
 -0.370888446705996       0.858074522060317       0.400299737498502     
  0.779219112741447      -0.593173575776791      -0.315445119335888     
  -2.23171516340932       0.786862900527675       0.251123690186647     
  0.144788547750579       0.427093772669856        1.23255618606691     
  0.256292819396429       -1.30414302522681      -1.824252589930920E-002
   1.69384237172657        1.27566746692347        1.37253796984858     
 -0.401094370296685      -0.726738853609276       0.566685016893498     
  -2.12077268714758       -2.91951356908488      -0.402947472609634     
 -0.573839005900375      -0.466883909475558      -7.859573272796730E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.40031735476740        8.71336135760496       -14.5205513955974     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.03465372860255        3.10303062289339        7.26038131621711     
**************************************************
     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
--------------------------------------------------
  4.548096460003177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05853930470699       4.777268021212264E-002  0.106572560346156     
  4.816139852022431E-002   7.64754415578623       1.480965827888491E-002
 -4.048739739461171E-002 -4.409774906775434E-002   7.79299411888137     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.06688318606093        5.96891670497881       0.259089879110587     
   4.20227359952751        6.04917189222198       0.153067945064677     
   7.91780390178055        2.07921880729150       0.189795987519552     
  0.100070981184206        5.86657031865647        4.08226581630309     
   3.95432647841297        2.29338885415755       7.736600570832718E-002
   4.01892298250211        6.08929710436871        4.23940999412481     
   7.82147143090717        2.24440630595228        4.20453653404588     
   3.82638294527989        2.22767378573847        3.86558805194343     
   1.86759627345518       0.264463930741561        2.16377649227800     
   5.87414214769774       0.159011290424357        2.25570556723465     
   1.99192649977337        4.03569766281150        2.14752705854310     
   5.90246034382295        4.15194278615495        2.22829596554550     
   1.89356588881657       0.235020592717401        6.02550347585701     
   5.92869177767110       0.351852332917671        6.03010951386056     
   2.09616927361795        4.00536435158488        6.00188210204551     
   6.01768200756981        4.10179668928683        6.01811225239517     
   1.59187545558738       0.419518758386327       0.297872863793043     
   2.33238015455520        5.91825107437429        1.88053708052471     
   8.01018152958812        7.47253936228190        2.54255859315898     
   6.31787655087940        7.52593837939902       9.978446727830965E-002
   5.50780939590677        6.00209917059824        2.65876002850254     
   3.99375547258879       0.515319263722074        1.85381468345571     
   1.70652325168931        3.60836964192692       0.230699595327145     
   1.60868569766101        2.08933305642772        2.59136222607104     
   7.73615355310523        4.16636212334557        2.55422676919595     
   6.32767693816024        4.34259153482943       0.211756804734668     
   6.10612594234609        2.09644287767397        1.80011589598963     
   4.03525487835027        3.98344454785659        1.90063385205597     
   2.13416028294047      -4.915649605788921E-003   4.21452310448675     
   1.60812517011057        5.91370671319775        6.28168198114807     
   7.92140024579920       0.490755090584397        5.87032929160204     
   5.61664830244745       0.591631445355601        4.08353813428754     
   6.20197069168605        5.99285217353800        5.55897090985132     
   3.95836838542974        7.52475686870617        6.27678983357249     
   2.18557398300838        4.33127308645984        4.00897720535681     
   2.31605169286918        2.05849471705061        6.01811386136689     
  9.094448297826013E-002   3.85705084627245        5.86121217422656     
   5.55045088250683        3.87351948591556        4.18203804149023     
   5.87736610235845        2.23832058322808        6.28675410189175     
   3.97045420927365        4.35190834674329        6.34909204459761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.327143673894     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.702079017597269      -9.806942394335630E-002  0.305258782356038     
 -0.517464107798138       0.441615700419626        1.84627144148619     
 -0.287066425143802       0.574473218965859       0.155304444751059     
  5.252638315321788E-002  0.544139339544516       0.921850784344166     
  0.348905165775766      -0.791596674066395       0.606589839184259     
 -0.747613716000404      -0.403852117662879       0.591849712599106     
 -0.458459003767018      -0.716212073238897      -0.393202688510318     
  0.286519095042078      -0.515237893956018       0.221541694321452     
  0.360349499529714       -1.72722015516125       8.302443143247500E-002
   1.12516877752077        1.05701311462541       -1.14748543000575     
 -0.292583983239039       0.120505357347765       -1.07216788089305     
  1.799176292379407E-002 -0.872165754024726      -0.462885926597102     
 -0.185903075070592      -0.851765221309574        1.24512381411453     
  0.124998256706797       -1.63042257370971      -0.601008981082107     
  -1.66840362128322       0.175924835078974       0.851634735166994     
 -0.248653229951881       0.632178605539469       0.715421212729973     
 -4.489124422523335E-002  0.148191310948205      -0.839718646888074     
 -0.741110672563394       0.642950711797328      -0.171163176962156     
 -0.539233042078971       0.776750283425743      -0.688834191149684     
 -0.361915498079024       0.152421421078721        1.08191142758425     
   1.80446382354417       0.229385068362437       -2.01453210351653     
  -1.29492245331449       0.556607280085896       4.958447245459123E-002
  0.718292129666290       0.838755566731066       0.720957141418211     
  0.447449081970848       0.677196560460742      -0.213579895986896     
   1.60515897413945       0.531950606846339      -2.327559965144589E-002
 -0.525811375183660       0.546624589079473      -0.229052585952771     
  0.306499467241345       3.587404044109063E-002  0.352869598719826     
 -0.889289642516604       -1.28656247785208      -0.294155358196921     
  0.195243984153591       0.128996946566041       -1.53363402356824     
  0.715580906468301       0.338595892737211      -0.218586631180342     
  0.291837644406731       0.371273139425256      -0.164992898260144     
 -9.920114524031097E-002  0.754364860124579       0.873978939201412     
 -8.451876357597039E-002  0.185275985815508        1.09837863121984     
  0.431445635558480       0.943567579811703      -0.103379943214973     
  0.354525183049463      -0.547942768283126       0.990305525216978     
  0.114025624764963       0.704601561872904       -1.09410106691018     
 -0.719081083656388      -0.709526398615785      -0.688566015740743     
  0.211647498026988      -0.830996779291734      -0.446454637428156     
 -0.568920408585391      -0.498200571783793       0.207026598643018     
  6.362764927593516E-002 -0.635600464843719      -0.512009706790965     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.4026353420211        11.2753449051820        5.50328152820613     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1578931381511        1.66444609731838       -10.6991156859234     
**************************************************
     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
--------------------------------------------------
  4.548096460003177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06077479156189       6.924452555304085E-002  8.759256551119231E-002
  4.823439143747304E-002   7.65968622718190       1.550634473860340E-002
 -4.035256849992503E-002 -4.395089717931944E-002   7.76704232027378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01495421627102        5.83367112892602       0.285737355203105     
   4.17700769259205        6.16822493704955       0.370025510178913     
   7.84435449792973        2.01559453355424       0.156900258082389     
  5.773329188895397E-002   5.97191154932012        4.11817414347086     
   3.86612327901571        2.17860957170533       7.578007798926389E-002
   3.87482864683698        6.01558902360217        4.26435082358395     
   7.79969483041969        2.29659338804672        4.11515798394225     
   3.88822975389298        2.04365924405965        3.78287886618841     
   1.84898937167445       0.152656074442867        1.97858106072516     
   6.03501036664723       0.265426213570203        2.07588644143006     
   1.87582476409671        3.97711730326049        2.03326636519005     
   5.94806768957044        4.00056904782207        2.12827940752345     
   1.95279414879910       0.192411975220937        5.97921566818644     
   6.01824431878990       0.132004065489014        6.02246642707355     
   1.87720378230945        4.09040653051243        6.03717321938946     
   5.87738497548897        4.00665567216070        6.08361791650274     
   1.87928633339908       0.596412200751674       0.123943827141663     
   1.86983401583719        5.85952378286405        1.67971208606976     
  6.045299423826855E-004  0.108613463604729        2.14998780082376     
   6.19029382653661       0.207446874613929       0.133166540993110     
   5.90563175943690        5.95249687814354        2.08950117712896     
   3.98139532821679       0.316676216629525        1.89834849355189     
   1.51075775857441        3.66333099316761       4.257691230807197E-002
   1.70849201667312        2.03625449740429        2.47413146568609     
   7.93846467573461        4.50401245811391        2.41421914854558     
   6.28544723433821        4.26032569067760       0.255311962306166     
   6.19436132240417        2.21920299661405        2.12388253377863     
   3.80066261027378        3.81431463264574        1.97142537358050     
   2.10526898886650        7.32849643015613        4.15948807825157     
   1.75399406089541        5.97829246425282        6.40653346094327     
   7.93111058589192       0.517151763759238        5.80268112342624     
   5.79111797183345       0.337269875142934        3.98127785022956     
   6.22111336205676        5.87640519019389        6.03184271019137     
   4.15381928901565        7.65229974519565        6.28794033377859     
   2.15389095267870        4.45416752521815        4.08911510057770     
   2.00285465707952        2.06926894034095        5.62499027091833     
   7.89626655436370        3.88337070392979        5.85104531397916     
   5.77283323738611        3.98245739245046        4.06595730758273     
   5.84577753957324        2.13061840438077        6.36964194579366     
   3.90732289402054        4.29460362634107        6.37504373272512     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.035967802847     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.385429396989414       0.380154394755632       0.346348673921723     
 -0.440862938258903       -1.33711170225039      -0.696395846459921     
  0.492413638219835       0.584212748529641      -0.434929367817797     
 -0.514280655572162      -1.273812745132350E-002 -0.114923555174978     
 -0.278953233647782       0.182924519466341      -0.749431221750762     
   1.98472267774774       -1.09815125362477       4.026587241362897E-002
  0.485149122937880      -0.479262255171923       3.021901951217784E-002
 -0.228768304785515       0.670916871940562       0.739983089494526     
  0.360842043394849      -0.259756798565948       0.801013138727222     
  3.433442023198292E-002 -0.665097348447026       0.500046329860978     
 -0.738519074797364       0.481150633546795       0.424337950051072     
  0.180290802938028        2.84913087553203       0.545303621360973     
 -0.690676541836293       0.285602574813903       0.644544860786264     
 -0.208840712442281       0.618031790461046      -0.714161434635812     
  0.219410541746646      -0.989037228004352      -0.753016673629818     
  0.859496940241776        1.04879612874990       7.142555638232334E-002
  6.393235490933270E-003  0.265407205740021      -0.125804177179054     
   1.50846543509385       0.993274146334506       0.173159126701784     
  -1.19874890599026      -0.589459076773600       0.135536374375285     
  0.172969482112179      -0.800048422227052        1.18766000872491     
 -0.741134667983248        1.08749385026909       0.523709525818457     
 -0.550487557657849       0.834904532022541       0.527743048052800     
  0.625409083335156      -0.151296442510577        1.77191353231013     
  0.630634656673212       0.692994881797121       0.101950210459464     
  0.327471899621809       -1.75848553561856       1.271077072327332E-002
 -0.499083939819036       -1.20497604536716      -0.386620984240194     
 -0.313056845699044       -1.70443373415656      -0.569559937408524     
   1.09205139606614      -0.545962351164469      -0.549196396738755     
 -0.172060131748404        1.13568209592804       -1.43271951964640     
  4.448953800163304E-002 -0.177900041130249      -0.631416517856824     
  0.469883245752862      -0.365497765249568       6.426976285672857E-002
 -0.339562451616105       0.205143165269468       0.904156408077856     
 -5.972201917309058E-002   1.01149032957857      -0.634126730509691     
  -1.60986077607885       0.202925775519187      -0.536748521441358     
 -0.392767574704744      -0.585988676859404      -0.136687648714844     
   1.32728038505498       0.314671564847251      -0.333928862551236     
  0.494773773744349       0.226675453227525      -0.269068840903354     
 -0.901460765103266      -0.814572756831330       0.540189742980115     
 -0.648201945705338      -0.148322493920484      -0.938426732977136     
 -0.401469514511152      -0.378220015065592      -7.601589778256812E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.3005040081637        5.67996968777092        8.21448741576279     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.36652626291607        7.59017511348259       -5.39625969188449     
**************************************************
     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
--------------------------------------------------
  4.548274832678319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76035388816811       0.101031783276433      -5.913009664720019E-003
  4.870572632279298E-002   7.73682368230542       1.845594652228917E-002
 -4.158569449436951E-002 -4.529398377342252E-002   8.00439379851943     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04180046885535        5.31484465830717       0.226324101561781     
   3.17158091308696        5.26117585103466       0.394130547362034     
   7.00302265700435        1.35947504146401       0.614433056756431     
   6.89113031437719        5.24296404925856        4.42730340012210     
   3.29097660372280        1.44554583973145       0.512480735199623     
   3.12029411810547        5.22578958262432        4.33072348980568     
   7.05538440487126        1.40542230363639        4.52545503385526     
   3.08794528500595        1.35918104811199        4.45255790880701     
   1.33487540425402        7.03754742304580        2.40750324338076     
   5.22391962563576        7.15352193134168        2.42055515327048     
   1.32065336874840        3.35402818284917        2.43957920836407     
   5.18207060901321        3.32734684038861        2.47555386127916     
   1.26960911283417        7.23387907536453        6.46691544581318     
   5.06243942428737        7.23501601713416        6.33881776130723     
   1.40226216201801        3.22339904513982        6.50315087798957     
   5.13783171584998        3.28730522285902        6.41264174567810     
   1.76396349018054        7.29843161818486       0.359529836531017     
   1.31565912694027        5.19704485378562        2.19505971520282     
   7.06321304568166        7.11653473166731        1.95035917681592     
   4.85062643789415        6.96039012954487       0.410856708580813     
   5.02072438175052        5.30536228973442        2.50801661422769     
   3.24839098046181        7.42779201286902        2.76326226707610     
   1.14105537791956        3.09241648591650       0.381183230303259     
   1.20029741243851        1.36172888214115        2.64166630085404     
   7.06259027570513        3.49737369137076        2.86255444309212     
   5.52877045847195        3.34007079514392       0.383873044727139     
   5.28102446458382        1.47169719482040        2.27399837160551     
   3.24567712524596        3.33781515956792        2.12970431871606     
  0.906666215016755        6.92428472597424        4.40166376247789     
   1.27573295992769        5.21422616782120        6.67593873515605     
   7.14954434658739        7.41031227950807        6.79824771024102     
   5.46556139297981        7.23203001289255        4.40545171779742     
   5.36324487928220        5.28593761914276        6.19698661581895     
   3.26964601032644        6.91196729972440        5.97747041413015     
   1.64923204148880        3.38714974798176        4.40639847198429     
   1.50945327698452        1.39842868402162        6.23114389954678     
   6.97006532305185        3.35535348235310        5.83211790874947     
   4.83871098830845        3.02504869764416        4.42049511434724     
   4.84969611846727        1.27866291280244        6.58765858980540     
   3.38219951302860        3.44125426253640        6.79871622086274     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.825621649550     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.666954191270301E-002  6.558378567833303E-002  0.144295196341957     
  0.325032246759496       0.325577383844775      -8.589753484479318E-002
  0.864499936439259       0.344911864630600      -0.535313322045565     
   1.21452414784427       0.583330899763104      -0.285233867896286     
 -0.340596101755231      -0.279714343953273      -8.330381655050127E-003
  0.329973139945237       0.271432691289913       0.329374646870581     
 -7.797240395665254E-003 -7.306045090522385E-002 -0.853059358920231     
  0.548193426995895      -0.199480696645365      -0.648991724725067     
 -0.582630370752486        1.95707115201619      -4.016325226122013E-002
  -1.54618725499610       0.650247423235941       0.163376070519355     
 -0.869298326738246       -1.12050421525546      -0.266422306741317     
 -0.471937593022219       0.681222680067731      -0.213758802007375     
   1.28576425382342       -1.55782741513120      -0.811989528807903     
   1.05146038362608       -1.68781738170248       0.560747262456866     
 -0.882169277985309        1.63885468659755      -0.994553676369014     
  0.651081169467441      -5.317377604458858E-002 -0.589665514971134     
 -0.116879004151513       0.431046564856046       0.909766447729256     
  0.282026532442622       0.153527318988152       0.132784833243659     
   1.32289722100220      -0.302361325894046       6.453473473288608E-002
  0.156319646104476       0.470082436718175      -0.121618640905485     
  0.170160558521290      -0.665537981486785       0.497977331260250     
 -0.158518480382806      -0.878436948785898      -0.231803686801408     
 -0.662541464993602      -0.313740913178039       0.470705359235961     
 -0.446200388618483      -0.123605043290229      -0.206049420726961     
  0.735698921154975      -0.542360565083163      -0.768831504540213     
  0.451933919013724       0.540680207359025       0.104774453149078     
  1.070042453910672E-002  -1.49373044359039       4.895782634259351E-002
 -1.085748665309723E-003 -0.377055710438952      -0.396002177155532     
  0.180761403097166       0.104565681630424       0.247273415902586     
 -0.643675449149654      -0.282433786754551       7.270233570698407E-003
 -0.611847778160061       0.423850704964571       0.116650572823688     
  0.461020965377775       0.978059272784806      -0.349089495341446     
 -0.335284526371138      -0.283318898627017       0.737181307808736     
  -1.36906689007364       0.455167500719778       1.279608810980169E-002
  0.117297782882681       0.338385938985048       0.765730315544842     
 -0.640890192452746       -1.10355318381938       0.216499656662975     
   1.75552021650487       -1.01086792186944        1.61249072038206     
 -0.236486027974320       0.548490745190683       0.132028884449735     
  0.208834516973847        1.40631482865762       0.135754823058836     
  -2.24818945145412      -1.535095942929188E-002  8.201160348944195E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.65537230696165       -7.32304825297705       -33.5042891295470     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.5288121803369        5.34681450988390       -6.11429829699967     
**************************************************
     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
--------------------------------------------------
  4.548274832678319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78932210947714      -0.102855850782515       6.808811263593760E-002
  4.859064311620686E-002   7.70678533174314       4.038863810070500E-003
 -4.118239072128627E-002 -4.485471650214996E-002   7.92676608880181     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14847469242198        4.82620137054138        1.03651964391195     
   2.16469976931903        5.34835838170835        1.06841708340317     
   6.21182539989595        1.10840520554075       0.886450776970257     
   6.37762169703756        4.73939645445954        4.92559163471092     
   2.37755201829801        1.33403376402459       0.903785540376325     
   2.53525069794700        4.79442336640562        4.99858051941570     
   6.26286593748180       0.888629997604893        4.86160325870132     
   2.50657329432909       0.893026790232978        4.91778139416609     
  0.491071510808955        7.02282060984204        2.95106740594690     
   4.39507118820269        6.91600222766930        2.90850605204796     
  0.419037146851847        3.13505822155937        2.87584144926243     
   4.23807098491554        3.02112059463888        2.93052592455118     
  0.438933084833094        6.96107045098813        6.75718574929240     
   4.41796818720245        6.80142650040506        6.91427003563847     
  0.452301237518876        3.07097657679249        6.88155422053191     
   4.38826969820147        2.90505737459163        6.84552368273814     
  0.697084034417579        7.28202051508375       0.944779893896199     
  0.128988557868032        5.03577917753920        2.61270314883595     
   6.35945557554945        7.00023101976644        2.88870272303685     
   4.22691999860535        6.74090590988662        1.01122306176258     
   4.51107783977197        4.88447209946145        3.20718903262898     
   2.29472644279679        6.67829579700910        3.11697273448009     
  0.115214519233578        2.82603804085613       0.975368375659264     
  0.606167122140938        1.25284209229880        3.14493649748688     
   6.17566678618647        2.93609993335652        3.36047458270187     
   4.68105592396277        2.88879924967484       0.903775649164063     
   4.10708934115283        1.09284570239018        2.94894457704254     
   2.39470649869650        3.34179744064100        2.63868440916179     
  0.235489994037671        6.75314109448017        4.95649658029534     
  4.341352813322030E-002   4.89366485928848        7.26959119762500     
   6.28050747594273        7.23913196472847        7.08233860210546     
   4.48404915538612        6.97188632666838        4.96962171968578     
   4.70142138485935        4.93193006043770        6.67652029282735     
   2.38132573902711        6.45779296599821        6.78564217720000     
  0.754485530742958        3.29981191335770        4.94587779117272     
  0.739685165312076        1.17378885433503        6.57878604820755     
   6.30303730483883        2.69061176032539        6.69994088662596     
   3.99505037264466        2.82548395126134        4.79155961936323     
   4.00226707082851        1.07375905847445        7.05324151073558     
   2.62982118657250        3.50336624698052        7.30762774305133     
==================================================
     Total energy (eV)
--------------------------------------------------
  -297.127631260300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.086559797637125E-002  0.246098682805686      -0.133807678219919     
  0.378726554434256       -1.40122966051776      -0.802552600357334     
  0.242842625277420      -0.454918090526563       0.792372624391054     
 -0.271862933001187       0.286399449283527       0.282557913304950     
 -0.264298714820797       0.716154097913064       0.157509288544199     
  0.648458716152723       0.456139111790334      -0.132373353570075     
  0.336485918563754       0.629410323557692      -2.257936330885772E-002
 -0.549869400528005       0.412421490918879      -6.205391071639199E-002
  -1.51779878614811      -2.831020904866537E-002 -0.327162444402715     
 -0.402788130761959       -1.18940794234086        1.09702490265723     
  3.237644150948182E-002 -0.435986328899651       0.705732436199059     
   1.09116243942131      -0.363689391631964       7.280809213056787E-002
 -3.531327922644124E-002 -0.416187647277430        2.35433397189394     
  -1.11841945311915      -7.623483478830334E-002  0.499750964359390     
  0.130629483441622      -6.957477825315532E-002  0.392032685968479     
 -0.414771352089239        1.57235080324095       0.159719510788813     
  0.174956544691522       0.179887747783939      -0.441130950022082     
  0.412415101666094      -2.669765013132862E-003  0.411486354766018     
 -0.689056361198266       0.471380017608905      -0.369349521528042     
  6.850916857517630E-002 -0.103097484538876      -0.515816566112296     
  6.667843150112970E-002   1.13514274971987      -0.726522417522246     
   1.71888836302262       0.201704955418427       0.666869300652375     
  0.486912095411697      -5.424475265936257E-003 -0.736855922487410     
  0.223941130646643      -0.685566467207285       0.350072553725323     
   1.07470894835775      -0.776125374870343      -0.344273143601401     
  0.208364794967505       0.617449186166620       0.725950933040696     
 -8.698012552156092E-002 -9.428541173889154E-002 -0.961602981863060     
  -1.11141461829940      -0.103143999611551      -0.816077506204415     
 -0.140035181067526      -0.308490634953545       -1.23101728789796     
  0.418848753381691        1.14538695534456      -0.606613432805929     
  0.829163223983836      -0.327249615345128      -0.491232247012394     
  6.988412863568170E-003  0.466635422277489      -0.707487536276238     
  0.510495070629937      -0.159496455411332       7.587814228370798E-003
 -7.403307039644881E-002  0.656161551673413      -0.391714376321698     
 -0.319044535883113       0.575626254463358      -4.003187418667595E-003
  0.416459063264607      -0.176701164627821       0.353627948880110     
 -0.301248294338582      -0.334749299069199      -0.588545566162862     
 -0.222876207707203      -0.219978935639207        2.23835096600750     
 -0.269139321838164       -1.12103941441281      -0.373976815278868     
  -1.71275682379499      -0.905728412593521      -0.477618630959940     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.890514954165327        6.00765916163333       -8.63518019707811     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.62901817477975        6.97359486680307       -8.97399520672025     
**************************************************
     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
--------------------------------------------------
  4.548274832678319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84144512246889      -7.718236540388099E-002 -9.279070975796022E-002
  4.915096845570570E-002   7.86394253004355       8.756418222217779E-002
 -4.077355536970888E-002 -4.440942438897798E-002   7.84807366360991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95032565859965        5.33938316499186       0.868838836197008     
   2.08306801327436        5.62638987650754        1.38109608857852     
   6.10932096045414        1.05584743517065       0.978313754364968     
   6.22229879924247        5.27225967330968        4.88614496136558     
   2.11056215247955        1.82678787178369        1.11886515780084     
   2.12960120022456        5.49639810161272        5.16025795670512     
   6.15669477731477        1.41397182507691        4.81675855784217     
   2.19906440431967        1.56559930828019        5.10625097373463     
  0.226547083217663        7.44320722870508        3.09986811272437     
   4.13691078385241        7.48514093361849        2.99654156575276     
  0.293628645731035        3.60038594154342        3.13176460870671     
   4.20489475746581        3.61396574377172        2.92669011543317     
  0.241158610076163        7.32195462544031        7.01893788374693     
   4.07136121119639        7.43681070139647        6.93902777864421     
   7.80283811090580        3.37413326511294        6.82787024808546     
   3.99971981811437        3.44181584404267        6.88059822585082     
   7.87653856346355        7.06998044896510        1.03149712001657     
  0.555953818132402        5.56689954328764        3.69656502318990     
   6.04038507889777        7.23269844013736        3.10474895269027     
   4.31728206271094        7.08482367332211        1.13326203484165     
   3.85590293817976        5.57546692444932        3.19515188435384     
   2.26109865216934       0.162663688945965        2.73849399488331     
  0.424477630893275        3.79935365700759        1.14719134976925     
   7.74531926117659        1.47106802779369        2.63278354029869     
   6.19438043212467        3.90935729253632        2.82137462496100     
   3.75797494947777        3.83618234681243        1.02048298554584     
   4.50573292251694        1.68966040795455        2.65040973011286     
   2.22907641635723        3.35001622704651        3.16239202569743     
  0.447154971412699      -1.300785897465372E-002   4.83028188009804     
   7.63572790957286        5.37559730236146        6.63723793694537     
   6.11681740156814        7.62512222858081        6.75069051867867     
   3.98375064143491        7.68325146155056        4.91648518135635     
   4.45719575362449        5.37279228847376        6.74269967567253     
   2.20862726940872        6.84955533747705        7.07643336234463     
   7.52041207777389        3.23031180769832        4.94631265616386     
  0.508826635432892        1.51969787912096        6.96379644039060     
   5.92592060705659        3.12641071777673        7.12967842893843     
   4.38869786475730        3.18931061987108        4.93481644502157     
   3.65175215713595        1.43746550204136        7.05247188454123     
   2.05936423731165        3.73122274864063        6.68860560322704     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.356659123914     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.330997969272067      -0.599101571391371      -0.172849504684660     
  0.708951999479387      -0.382092312138008      -0.432287282549286     
 -0.336640629705823        1.33112888738705      -4.725924514935494E-002
  -2.47871727993838       0.825004994152961      -0.697337835507455     
  5.364199871920451E-002  0.612751863164617      -0.111055451067027     
   2.52553044947586       7.125985315759653E-002  0.729608136318893     
  -1.18283507286261      -0.725051807505971      -0.483967872832064     
  0.201054043327795       0.389640137993486       -1.04871918240572     
  8.524316458326556E-002   1.39188678151086      -0.227651341498952     
  0.162861394972268       0.565952627526037       0.888456333411823     
  -1.22404814475833      -0.682122483407330      -0.926808435870823     
 -0.472773177282673      -0.628695370231353        1.11619568443836     
  0.148748450189280        1.16560068603141      -0.607208232695329     
  0.701017314339142       -1.21354886256069      -0.304727704992738     
   1.53988664353122       0.362925047872286        1.61153847133022     
  0.782885334210983       0.293615120195120       0.189252663632203     
  0.198879485504224      -0.167191897160630       4.059339596869953E-002
  -1.16932005988057      -0.392024529883236       -2.39593628191561     
   1.53304890119776      -0.539387667868505       0.323565359391684     
  5.074917698919650E-002  0.453512702855451       -1.73000723587302     
 -0.328507837878298      -0.777088757188959       0.366546372034122     
  -1.17601595015347       -1.42810831884734       3.624231017413440E-002
  0.299559342761145       0.362099933370283      -0.371705801877953     
  0.289479915390710       0.567109882932280      -3.912914969317571E-002
 -0.335010923249705       0.195449464803784      -0.285899706104036     
  0.343030486408301      -0.223208003077874      -0.219941116801115     
 -4.343693696165016E-002 -0.547627600436866      -0.273729778060689     
 -0.845013132760143      -0.427023471458553       0.717239914631927     
 -0.628112078597786      -0.831651241415157        1.12505472343966     
  0.719184678129150      -0.261151671586438       0.596086383091179     
 -3.125678240576037E-002  0.142955130696789       0.175579280359526     
 -0.318433999445961       0.267332351790558        1.29771286182360     
  2.972829116730636E-002  0.608603172913378      -0.495734238558828     
  -1.09222447917666       0.963000588151558       0.604694164621910     
   1.53060079803269       0.291697655496358      -0.585999483214183     
 -0.406344248663588      -0.522947882695185       0.859425443144468     
  0.340561801157610      -0.404168283976190       0.539205177448071     
 -0.314987498074287       0.398771848523155      -0.184839547097889     
  9.790797746800134E-002 -3.733736099688748E-002  0.634166289719535     
 -0.289713692731486      -0.475980432563051      -0.207787199878997     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.3514299952524       -20.9877518675067       -4.97200494079496     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.92208759566287        4.79564982396807        25.7514216049372     
**************************************************
     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
--------------------------------------------------
  4.548274832678319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83937775172623      -0.223766220263724      -0.133893526892392     
  5.025359008896534E-002   7.93621745900306      -3.778090448602323E-002
 -4.011597770005609E-002 -4.369320904953910E-002   7.72150344071670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08811962013047        5.52353174701354        1.03781985097119     
   2.31489006216968        5.77076820599826       0.951081307740952     
   5.92934223513632        1.62368899723176       0.986679291160621     
   5.98231390274937        5.73556903395138        4.71113259619459     
   2.00764416153452        1.78378022576986       0.780488213237942     
   2.23692504877599        5.42382231418756        4.89357390245986     
   5.87471725794694        1.68267272699143        4.84869037688951     
   2.11934357257944        1.36362372127665        4.78690194904289     
  0.294618384224011        7.62246581396949        2.84174210025779     
   4.14230159090252        7.55299170706751        2.78257111352431     
   7.83583037877963        3.68636630295586        2.86605278949322     
   3.99856074857267        3.65635222492315        2.77652031657550     
  0.142330083164119        7.56931216323041        6.71516193189325     
   3.99348371814366        7.56096942292226        6.79787089932801     
  0.282761488095175        3.88040706635990        6.83757667307365     
   4.10614576631357        3.68936133167479        6.84540525232265     
   7.59035285073505      -2.927970149807636E-002  0.950208433186105     
  0.277702339312093        5.72549372716070        2.43597441164668     
   6.06538186985237        7.44936283792564        2.90263934351373     
   4.37839750404509        7.29857411878170       0.941764995780562     
   3.85481879356692        5.60934457634467        3.28421388680905     
   2.17231738579519        7.85983387262934        2.33091042163401     
  0.234410492376686        3.35101468716111       0.987131679914924     
   7.69840399666499        1.72368221910952        3.30190390458720     
   5.91514675557720        3.99778142745740        2.88150439113273     
   4.02021166504742        4.07328515538679       0.940848631144139     
   4.21328589019216        1.70393484170353        2.75818630394191     
   2.19171348294416        3.55483277900720        2.96750802808442     
  0.614168176316112        7.26074989145909        4.82750443941303     
  5.966434660874042E-002   5.74730649810644        7.21432736942820     
   6.13988943130126        7.54638025108133        6.37807132875830     
   3.93039281521173      -0.103187771070481        4.82081077727654     
   4.10138316204370        5.70791519183144        6.52515543658117     
   2.10807269364441        7.70910424322904        7.04930809347999     
   7.84086577375355        4.18665293935441        4.75021093545514     
  0.495409956695559        1.74969990463489        6.45942073364121     
   5.99614933889111        3.47195632242082        6.87997514078112     
   4.13828647615381        3.23991746430880        4.96050341513752     
   4.08374889667857        1.50788463794953        7.14212355981630     
   2.18880128699062        3.87925786773241        6.78697795676651     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.727791180456     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.191346337487647        1.05632807070769       -1.59716430444722     
 -0.682500717493526       0.345317738475850       0.122811437585831     
  0.765862233053391      -0.396646437176779       0.232370929464288     
 -9.024858463883141E-002  7.990493043912450E-002  0.986910225523467     
 -0.132887734879804      -8.115714736301370E-002  0.767151983872538     
 -0.337558251038876       0.450483583418395      -0.327797900337334     
  0.497954552713471      -0.348517465648328       0.148289930642405     
 -0.390112031729380        1.41737790285940      -0.466491000868255     
  -1.84890930035717       0.701085705460215      -3.688794895679782E-003
 -0.837826339022272        1.05220473945006        1.23654345634252     
   1.64573607121183       -1.52608016969309      -0.340986849208269     
  0.794677540260499       0.186933904925643        2.20509254599734     
  0.716874676746194        1.34722042170559        1.15402169903601     
   1.68317251942253       0.397114957691585       -1.11801298928292     
  -1.99028225598141       -1.42557238456094       1.373180549135961E-002
  0.203393326095922      -0.977172329901559       -1.39134918787688     
  0.609079987275940      -0.350389077977290      -0.596935789168810     
  0.686871370022723       0.578128460453109       0.335259485665324     
  0.200405335188784      -0.819692646562960        1.08580195596514     
  0.176858483382897      -0.552451854799676      -0.256885169747135     
  0.479594397214670       0.505834899589488       -1.23262451332165     
  0.253742138802330      -8.899406863323239E-002   1.32218058758496     
 -0.534286473750816       0.596370669781621       0.382134689423445     
  0.299871294065871      -0.278464696366414      -0.342739571421662     
  0.584828241550857      -0.747064663189158      -0.367427680891560     
  0.268841198764884      -6.788642478903792E-002  0.734259322577545     
  0.454613744425335      -0.733708469500242      -0.677538860468782     
  -1.94820746743343      -0.149332238287120       0.218580425853426     
  0.109836808300575       0.224277767643058       -1.16511298656757     
  0.364403193159503       0.232851083851976       0.163970079559792     
 -0.803007108799928       0.528393021639262      -0.481936536318009     
 -0.278666549899180      -0.125942737975499      -9.350212041202229E-002
  0.278722111831748       -1.14276764860132      -0.315659854979201     
 -7.441839737324372E-002 -0.937550998135605      -9.262546495825951E-003
  0.296981211716168       -1.00565232871310       0.419651145805300     
 -0.615943690401989       0.106922241600455      -2.452947446433225E-002
  0.526703415211133       7.380548340632800E-002  4.953619376124687E-002
 -0.554023577818624       0.699210331695203      -0.608799602194451     
 -0.392714914803056        1.13661435258596      -0.188044353835210     
 -0.554346527137603       6.232080432639062E-002  2.379868040889372E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.51353741182246       -18.9647780782945        19.3326460623176     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.90942764044699        10.4680416481754        10.7078307000178     
**************************************************
     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
--------------------------------------------------
  4.548274832678319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.65800757867376      -0.126736394198939      -6.664035425633423E-002
  4.951912925604970E-002   7.89017097804386       4.827448924342876E-002
 -4.064397952937688E-002 -4.426829398154941E-002   7.82313297029206     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92639097747113        5.66580600761635        1.00250294977894     
   2.04796545686484        5.74112214283673        1.12860084612663     
   5.83244209157939        1.80207530674846        1.05182260807942     
   5.98529702985991        5.66966111753288        4.94715335080894     
   1.96539453259353        1.92418133194425        1.09902706307940     
   1.97273758327683        5.61580481378649        4.98363778326472     
   5.87981098959144        1.73691682304576        4.96129487298870     
   1.82889378590448        1.72671663880828        4.81979686864103     
  0.192229692404811        7.69073379959167        2.99231632740270     
   4.02070979812988        7.68614628029196        2.95961776609488     
  6.823790719016563E-002   3.81551524565221        3.03879681666856     
   3.92750195928549        3.65618755167922        2.90237589685259     
  4.915035357536225E-002   7.60929565424046        7.06085271970324     
   3.89388948846402        7.66459175767588        6.90410539303770     
  0.153869023524751        3.76736516189748        6.92048490976749     
   3.88375048177799        3.67135989859516        6.89445906785129     
  0.254003481998858       2.365875078022127E-003   1.06105881657383     
  0.524144359025850        5.73931529870818        2.91361937123795     
   5.94545053486070        7.18706197062020        2.93733616611682     
   3.75701542003264        7.37146091608516        1.04023305912782     
   3.76422721846319        5.67487131111037        3.14908469777663     
   2.03862242258624        7.81088566454383        3.02885796087573     
  2.677764822504298E-002   3.65313577498431       0.999896930682284     
   7.47199817657639        1.58401303538120        3.24987534075078     
   5.89083022280162        4.05608769397332        3.16201833561152     
   4.03615857345830        3.90854635884380        1.05320343775969     
   4.17442627884072        1.71513729363365        2.69046893142962     
   2.01256368372905        3.38125016333445        2.83398138477655     
  0.138646550131033        7.61253999567621        5.07835383158454     
   7.32775430419263        5.62751801721026        6.98617471189759     
   5.78681710260314       0.348970519998050        7.03497458507521     
   4.30088130295210        7.67704805848342        5.03775543930792     
   4.32566671117950        5.59525093965416        6.98838248859613     
   1.98663325406171        7.11647546654103        6.87815938993380     
  0.165216338909890        3.95285292862377        5.07301600119308     
  0.568787016236370        1.54475765706114        6.81151089758423     
   5.80110531148612        3.18691437324102        6.91238634661945     
   3.75400021217218        3.47111282396571        4.92310460860119     
   3.32126120057661        1.79605783841487        7.09226862669154     
   1.97971709268913        4.20348922926326        7.04389892762168     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.442705888592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15865265451103      -0.105675579583071       0.440301791057963     
   1.10483066910216       0.543040902747644      -0.359157953478266     
  0.435243793981714      -0.286142441517731      -0.627812118182816     
  -1.47708214538232       0.822518189747002       5.273863331379004E-003
 -0.115623255453752       -1.88463926140189       -1.36139486680242     
   1.28972227652779        1.01618118553238      -9.658428573929109E-002
  -1.00223402121199      -0.739707704524459       0.669975586312645     
  0.937848793486567      -0.559978659453877        1.16993762768059     
  -1.13900673669032      -0.602695530111664        1.17908429042603     
 -0.442778928792018       -1.73235800879712       0.515386352220750     
  0.832614743861893      -0.400861838627132      -7.051656848391116E-002
  0.570163168214909        1.36888365727448        1.91360779058609     
   1.53346734973062        1.76767703767502      -0.907206186429093     
  0.129295228194498      -0.145441224931025        1.01941143645654     
 -0.956044598603725      -0.570110414878533        1.15090619137555     
  0.105330121414681       8.820999583544074E-002  0.207977207678049     
 -0.581917110692440      -0.274615540898790       4.420963678738878E-002
 -0.771391989763533      -0.896096604830227       0.404929907078233     
  4.075027261796110E-003  0.788409980233346      -0.447357655579820     
  0.694606271832906       0.927797507524067       0.185210367384728     
 -0.644183135507084      -0.322825578886697       0.329238903637994     
   1.19125636045391        1.31515889623102       0.886941401955096     
 -0.106298191553641      -0.142709579952821        1.32004115984102     
  0.184826488024404        1.52698645505701      -0.771351224737164     
 -0.276067273149661      -0.824145500491790      -0.728695562108647     
  0.101268256106477      -0.405653141082811      -0.278204468620101     
  1.345527566932878E-003 -6.126435887283593E-002  0.474651578660001     
 -0.716106489025323       0.729431772089168       0.988877363424840     
 -0.602383844711699      -0.689069165574636      -0.875763143157080     
 -8.939559624172719E-002  -1.15479110794491       0.196274695729924     
 -0.283139132339388       -1.08425973956842      -6.533144173990672E-002
 -0.562416769157921       0.612415226052159       -1.04826704541521     
  0.346853965576645       0.719377563190604       -1.29305685813737     
  0.205990633266581      -0.116513820139576      -0.367095615266886     
  0.103899957379843      -0.489538408390827       -1.56552891963097     
 -0.456279203637396        2.34224982383417      -0.405687658110248     
  0.280880842532221       0.446258538313934      -0.765338644431659     
  0.116115280865665      -9.328697835571396E-002 -0.184581054577800     
   1.07143102243544      -0.824900414303477      -0.467877869331919     
  8.757356615858673E-002 -0.639002195360373      -0.365525211227593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9819876862467       -4.71249417790635        12.6660637649911     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.5131578240294        8.19141312853232        1.95508991714446     
**************************************************
     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
--------------------------------------------------
  4.584056384683893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90198551856084       5.513525141811280E-002  0.256000794642065     
  4.891858372131982E-002   7.77578130988195       2.482700996973940E-002
 -4.035951613472120E-002 -4.395846435048187E-002   7.76837959751914     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83585270356655        5.81193248116470        1.27770720421980     
   1.86738756995759        5.33770947784797        1.13636082100719     
   5.88521485799201        1.93177286565779        1.30386027149920     
   6.05819577806777        5.98471141238850        5.11630525476221     
   1.75995161457614        1.85943709178498        1.23196112648244     
   2.09586565273968        6.13052243368441        5.01449400325891     
   6.12706568719966        1.98990155108311        4.97056936245100     
   2.01309355745618        2.08922214771423        5.06011532472311     
   7.87701102275858        7.69468574754556        3.22235543392709     
   3.88047245004619       6.680789799234237E-002   3.04320352428203     
   7.88970339671117        3.85128708898118        3.25778286972480     
   4.00406638135883        3.81868152966224        3.09415911392771     
  7.146865561064972E-002   7.55254426532051        6.91016739483607     
   3.99970026299245        7.70913462826450        6.97674602849465     
   7.69360576058958        3.84107477897190        7.03701660360053     
   3.96996518688250        3.78734668577016        6.93586444081284     
  0.276132636885529        7.41167204429743        1.18656960663690     
  0.296815264120944        5.70582794408681        3.15931895421846     
   5.94410939986750        7.75292646776295        3.07260649804169     
   3.85456283245939       0.669229786414099        1.09823542113559     
   3.81582138229356        5.82074729315037        2.80692133910425     
   1.93299690465444       5.947499587784692E-002   3.26672288562384     
   7.65290807393057        4.06553657194237        1.35367904819671     
   7.67511215204115        1.79928696364206        3.03450240459048     
   5.99611515175460        3.84556049169829        3.51221050544573     
   4.12987989933715        3.71200646289905        1.09788975451638     
   4.10286528255609        1.87351488532030        3.41365544495653     
   1.94239382402077        3.50259136413074        2.78262359691486     
   7.75922796643897       0.112014431002254        5.20208620521521     
  0.314929361767723        5.65904975860750        6.92596935349668     
   5.97016149122822        7.31624924556617        7.30131720785517     
   4.22241973611832        7.34156526571052        5.07016067403553     
   3.56824923843486        5.74528147661605        7.32374639056990     
   1.96811042818887       0.172447536196263        6.63847369290459     
  0.124039628980327        3.70048630866147        4.97917251045442     
   7.51572758043377        1.90212960154667        7.21901087488792     
   5.79013031559481        4.26943731727277        6.83365565056721     
   3.68338650614717        4.00880274983846        4.95629860859119     
   4.18138614185534        1.79453638176230        6.67528324586680     
   1.90882403257475        3.52202368939356        7.07186918919141     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.692091750199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.230983126495876      -9.208948292290328E-002 -0.467276872230039     
  0.338441882116804        1.53885454604071      -0.185736414646695     
 -0.566256611422253      -0.296571828654143      -0.763515152822474     
  6.840468768377424E-002 -0.770550334868453       0.237528849233172     
  0.706513199955768       -1.64895319375672       -1.81159754946883     
 -0.141886483676179       -1.23524121887295      -3.065351969529624E-002
  -1.17048137845938      -0.676815916810669        1.10813169413003     
  0.592928220623262      -0.326450836911599       0.363786447539497     
   1.51367045782928      -0.626194780314020       0.834280059413706     
  0.365745509316494      -0.867487257267110      -9.777692459665890E-003
  5.105974780119621E-002  0.112184572718654       0.788559654154516     
 -0.676580515679174       0.196673026841090      -3.839446378138046E-002
 -0.458479856574629        1.06225553613187       0.912274174195842     
 -0.474921514916038       0.384156933531351        1.30193173781994     
   1.89015605965872       0.193952138507649        1.75420795742309     
  -1.14737780164934      -2.614658613324621E-002 -0.284249038176362     
 -0.193639002631693       0.388531644848567       -1.97646148877622     
 -0.490018854787791      -8.154136455765254E-002  0.739407718499902     
 -0.277493899011710      -0.969574382506494      -0.486384840976088     
 -0.222041462861722       -1.42947605990831       0.660376117569626     
  0.316061923970668      -9.839174474521502E-002 -0.224755215769493     
  0.479888068579300       0.813643206349463       6.612921604571124E-002
 -0.381842460685096      -0.638839957437351      -0.772873923927723     
  0.326804732114866        1.86676273757849      -0.142765368608785     
 -0.843042799050057       0.942960642614315      -0.555437918210001     
  0.520162284291248      -0.360456692209045        1.21253214469453     
 -0.202683733790095       0.895521076926595       0.214064936570709     
  0.107570902277242       0.337967149455076       0.650596827076250     
 -0.521264270336513      -0.461486088419901      -0.146462940716100     
 -0.174669110597114       0.589553356663146       -1.22228453604798     
 -5.174986031003943E-002  0.153108223330221       5.846544837633697E-002
 -0.544611475791776       0.155536507504517      -0.234921384461051     
  0.468003123308232       0.581501456616492      -0.544169649047571     
 -0.120374978563394       0.167199130545286      -8.194623944673744E-002
 -2.203193702120874E-002 -0.363435340226280       -1.20917426191854     
 -0.231564412743791      -0.205607727415076       0.288377720437206     
  0.856367317178859      -0.199988856555654      -0.211413006013574     
 -0.274636160010654       0.481868247095353       0.456747253681378     
  0.737419942288950        1.17654097247420      -0.809823504608103     
  7.122133589727613E-002 -0.668267163015166       0.570626328298997     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9038355593075        7.13395815352607       -7.36885748313620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.22241588500689       -3.20905050412027       -22.1295271028768     
**************************************************
     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
--------------------------------------------------
  4.584056384683893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81974162185614      -1.876506092355516E-002  5.337519105261775E-002
  4.969115000325800E-002   7.94906012999004       8.692616178107836E-002
 -4.037801071667123E-002 -4.397860813572912E-002   7.77193942545679     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64194929525501        5.86478598684951        1.15374793644794     
   1.80359574816077        6.11816353377175        1.15922425157875     
   5.68193330683150        1.65775397230404        1.08296175640179     
   5.86115232666215        6.09538381745518        4.93327685802268     
   1.68382640244253        2.05757588983784       0.979140955728880     
   2.01783219445998        5.85813492968246        4.96147363117320     
   5.79827728963599        2.33179318557216        4.96674357166708     
   2.00024191672165        1.97452913749505        4.99897814656891     
   7.84481820163320        7.89233140396494        3.09104201756615     
   3.72032062972944       2.929776311683713E-002   3.00234471682127     
   7.63175092512527        3.90811020287745        2.98095787306592     
   3.71688943860831        4.02386070634680        3.01445130494647     
   7.68450291058793        7.88653349219679        6.94257307142834     
   3.66543183846905      -1.564491153158766E-002   6.84183967138538     
   7.59923987524401        3.87068167978535        6.98987133813257     
   3.83969634374345        4.06930872400632        6.92042982620864     
  0.105028447593922        7.61776352484773        1.15780236706953     
  9.149042528280281E-002   5.84259010742392        3.32621193789211     
   5.70207479556859        7.68273235869384        2.68349080999365     
   3.43235210482284       0.211020980814038        1.16604945729348     
   3.72156389443475        5.98359714864028        2.93357116429970     
   1.84395201517182       0.133158795155133        3.32033821902407     
   7.45498840983127        4.23827637051662        1.12033501152729     
   7.48045705447225        1.90409467900798        2.59254079863851     
   5.62426597262036        4.16300239960515        3.45341142294680     
   4.04397398962811        3.98398565663106        1.14220438061964     
   3.84194531751436        1.96093583005871        3.29102717839379     
   1.82440450852092        3.74313167769886        2.76554750288854     
   7.29519433754196       0.283209158230486        4.68737075059360     
  0.111655002401081        5.97658728243706        6.57343791170079     
   5.54107604399009        7.69536647725443        7.37606596370015     
   3.88019984006022        7.46077813595790        5.02547662851933     
   3.53142763151940        5.97384995198642        7.11149995637416     
   1.74004015037117       0.130997169344490        6.53491825576150     
  0.145961166529183        3.53948587481102        4.94812546628877     
   7.55281620069307        1.81769561727141        7.26877893035773     
   5.76447845094182        4.14072002550041        6.77202572575402     
   3.60844576696101        4.08353916773084        4.95846014338163     
   4.01197749568009        1.94127720934070        6.55302363475715     
   1.74426846107307        3.68277129906873        7.25006569156366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.744513834870     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.855631281834006E-002  2.731784743433701E-002 -3.237154930475777E-003
  0.587213307823395       -1.28075666415661      -0.176827798763915     
 -0.469905446391320       0.485832376681978       0.242166728574665     
  3.547234742621451E-002  0.232028908674940      -3.458467298573770E-002
  0.443402651814205      -0.518711105825186        1.13365390202645     
 -0.764990988461349       0.660028158870960       4.958735931828399E-002
 -0.260342568176288       -1.07794407466943      -0.477506959735837     
 -0.152565001170191       7.980763549294857E-002 -0.603380460709238     
  -1.26230653968999       0.529260857053763      -0.778670493841160     
  0.118672482337296      -0.691606633092212       0.852177403554868     
   1.05364490534267      -0.148129401931841        1.07677134604136     
  0.318832804127133      -0.676900834742314       6.101821573121407E-002
 -0.226378219721449      -0.642005768124187      -1.589906142532647E-002
  0.126889917063668      -0.803703186913455       8.244862867105156E-002
   1.78236207060338       0.600199139352268      -0.144082195439937     
  -1.11048138905192       -1.20253978703019       0.770541932544047     
  0.165765968368819       0.157721016862226       -1.20774834797093     
 -1.621990752562263E-002  0.373236903750252       8.218223167359587E-002
  0.591382908287532       0.263390884565176       0.545265543769267     
 -0.587605737183875       0.503547449449492       -2.03622700347609     
 -0.703749964137642      -0.202339783864119      -0.614255586107851     
 -0.763084259311884      -0.101369074476567      -0.194445174898198     
  1.380067975064770E-002  9.727500505174622E-002 -0.250583288461175     
  8.847417548008694E-002  0.730532403321901       8.177282955571707E-002
   1.46142486961601       0.123353883153961      -0.761313955389682     
  0.329446196273902      -0.632401099552216      -0.791372627767844     
  0.725413601460621       0.205921476697028       3.245751750935093E-002
 -0.658779099584165       0.137095304723924       5.619023926782356E-003
 -0.438963582535733      -0.140628853495857        3.03276449698710     
 -0.596569952778519      -0.115678888959460       0.116230437111658     
   1.79326038582651       2.019174271409810E-002 -0.665223589918588     
  0.897217221355887       0.876709810241050       0.312352897894060     
 -0.416296155578888      -0.406205954970626       0.419737822381540     
 -5.329428474263331E-002  0.227046518980319       0.244312047910328     
 -0.477808624475761       0.220555666157587       0.198299316276180     
 -0.878863897474036       0.606894510980947      -0.351071085722336     
 -0.585605941355838       0.264443143696136      -0.921542077170617     
 -0.495829517712449       4.317874144366787E-002  0.922875553103341     
 -0.210325645755139       0.372615035839789       0.743008166913632     
  0.631018693685453       0.805093257693422      -0.969556590997900     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7473380688337       -30.6964241986665       -5.91414422976488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.52889494919792       -9.45611236084276       -3.06281491015246     
**************************************************
     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
--------------------------------------------------
  4.584056384683893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69313093344639       2.514583404895028E-002  0.119417121392914     
  4.884863126324814E-002   7.80826552852133       7.809608053208722E-002
 -4.099684672983725E-002 -4.465262713875386E-002   7.89105267357940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47457383425900        5.75767859935664        1.12385384085753     
   1.71342226569068        5.80345434895223        1.10662748947294     
   5.49994832276622        1.83274843490104        1.01994286774425     
   5.72460944852078        5.90309244794632        5.06123970179438     
   1.53968808981652        2.10344285309746        1.24245646058697     
   1.83059619503791        6.22498715707517        5.20509297734859     
   5.53340438524626        1.83916223502851        5.03134026399002     
   1.70013436468266        2.19249358393263        5.12249103303207     
   7.58960143342827       6.655956335404273E-002   3.13772016810486     
   3.62554474257536       0.117002794510585        3.01798736181464     
   7.55506933617067        4.04201539357865        3.13683259095309     
   3.71344196423303        3.94884177341717        3.17313337087929     
 -1.671900090125004E-002  0.193174575469909        7.16057449226648     
   3.76097742430775        7.73620858660577        7.17498571985320     
   7.46056129749684        3.94110905096068        7.11124896330562     
   3.60897897014284        3.85994766057451        6.98368332029749     
  0.233540427640812       5.445703268529935E-002   1.12056270135000     
  8.796311217942404E-002   5.96479588773563        3.22259292534137     
   5.65946090675474        7.74848407883497        2.83583059928287     
   3.37503588158372       0.383411701517676        1.06564449232051     
   3.53205150763957        5.89678656277316        2.77126654661544     
   1.82414680134037       0.447789584050017        3.49979596268927     
   7.44657729634222        4.22774958152493        1.27646061162562     
   7.25617351410886        1.96703047456696        2.85294711603711     
   5.63318767376155        3.99452251268532        3.38773586542767     
   3.82217865522032        3.66574223361776        1.14225512108359     
   3.86894933398274        1.94189017856466        3.33929227368969     
   1.74781341590854        3.62092047266631        3.00185304955988     
   7.11916367176877       6.791490041794489E-002   5.19795473544709     
  1.467289225574801E-002   5.79982862858770        7.01114834920735     
   5.55224103343872        7.67064751653543        7.46770695568877     
   3.92702474601880        7.42584948885371        5.07022336469502     
   3.41710793945065        5.93511548842688        7.46584601444125     
   1.80070964182365       0.355591208972297        6.70599748745712     
   7.66544673589227        3.98056157011841        5.13194555352712     
   7.30395449351292        2.09906365164309        7.12824309644371     
   5.42061401855769        4.06947645445629        6.94874199616750     
   3.45790475042874        4.10415423495144        4.96038515235226     
   3.95008680508308        1.83866730887539        6.70493997329495     
   1.71513971108914        3.63176573634117        7.15140126191067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.284539408429     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.106268029059317E-002  0.247049907064967       0.412014758844368     
 -0.157329720761762      -7.077000766542582E-002  0.881444837604729     
 -0.714146292326812       0.520000025273511        1.02571300079896     
  0.387541648248982      -0.505938607737050       0.105052511870060     
   1.46102934180781      -0.551245982266730      -0.635209717772989     
 -0.427893182717366      -0.900096136085887      -0.828196234788355     
  0.469450304198730       0.682102915257858      -0.548086570010573     
  0.429688866869928       0.367349481335073      -0.348256183208370     
 -0.761308541343455       0.663581088949014       0.522845219129218     
  0.763230526135921       -1.03582770336066       2.209403394248079E-003
 -0.572732404502347      -0.981039642616807        1.93140505797733     
 -0.605001610897466      -0.559758590643479       -1.87053822179103     
  -2.42977330791263       -1.91831325553277       -1.72253028416124     
  -1.44431391369316        2.09587173334529       -1.10059530814311     
  0.114951241321993       0.653637765378492      -0.365085934137287     
 -3.160585789328565E-002 -0.100834729626978       0.429968459645983     
  0.285435487983353      -0.544776651393674      -0.750147096899795     
  0.204088811145941      -0.137411476551517       0.143382219443493     
  2.830193552679659E-002 -0.850314599547952      -0.244393130286993     
  2.894737224360569E-002  0.230414766252823       0.823570838002284     
 -6.890434603240662E-002  7.446721420188332E-002  9.776939344364256E-002
  -1.72482960240391       -1.12865703639562      -0.365522631716854     
 -7.208311676942381E-002 -0.441684246945867       -1.33377994350693     
  0.490606063954620       0.661916050411433       0.515774113201733     
  0.133891253947571        1.32921292922238      -0.259516543157943     
  0.137032925998364       0.129300856979996      -0.116924401451916     
  0.151296359030289       0.818780254087204       0.176167740181643     
 -9.890663526504617E-002  0.664615860246865      -0.331364159498866     
   1.05847565609776       0.150263639563359      -0.340173598929922     
  0.291587925462223        1.77294591347313      -0.118134151488505     
   1.96855411227455      -0.402707647875826       0.722999066746270     
  0.421915334420676      -2.639621675052675E-003  0.560139382145714     
 -0.220076306607895       -1.68447670597037      -0.806856688360825     
 -0.122838360772433      -0.637562725984112      -6.124757272363502E-002
 -0.150797566323294      -0.242780892160545       0.349222644284462     
 -0.280248678937802       -1.13541902226124       0.443661772014896     
   1.81090611897670       0.722429648212168      -0.110003749501006     
 -0.560670446290354       0.692047885544179        2.48085873066552     
 -0.349919018850250        1.01893931777626       3.793052363851879E-002
  6.478865468239380E-002  0.311701411760330       0.596615563923430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.1223978618161        9.40849410949386       -2.12521690866742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23836654784259        5.66500608999507       -11.2885802250400     
**************************************************
     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
--------------------------------------------------
  4.584056384683893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71201373190703      -5.176613529182896E-002  5.057965383048048E-002
  4.859978234513231E-002   7.77269433681543       8.284044132882809E-002
 -4.114224945902095E-002 -4.481099575412206E-002   7.91903971859368     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.40971619407225        5.71379142600933        1.03981097061320     
   1.68677755500882        5.73235375982855        1.09222107019618     
   5.40820588221098        1.89868670771051       0.974779167686081     
   5.64108451775683        5.70445530256394        5.08828958697599     
   1.62011226557261        1.93131586510987        1.22419549970505     
   1.80315790647081        6.25932321908639        5.17345159866225     
   5.45428977354010        1.70287213978380        5.01248342129005     
   1.75938617104935        2.25343285905063        5.07283083431979     
   7.68045775940932       3.020813784081285E-002   3.14972653329470     
   3.81003464966752        7.68775075866461        3.06489537301959     
   7.44115906061037        3.90902678431118        3.28507507163548     
   3.55520131720798        3.91447042352724        3.05318722254126     
   7.60478544920553      -6.370516618755820E-002   7.10953475324776     
   3.63835156490401       8.954284868057635E-002   7.00955232130293     
   7.55273564895348        3.83335533591409        7.19929954592518     
   3.64946437531640        3.95429903935583        7.05787497159690     
  0.512731726295305        7.69766623621364        1.17249768111640     
  0.300028818000913        5.93564079793784        3.18922465312050     
   5.72726732214282        7.31126601314781        2.84251030015876     
   3.39955092783718       0.352534400690461        1.03953517020852     
   3.39317033254752        5.85385081917165        2.68171521731819     
   1.83368303582576       0.368350771180157        3.38256372535983     
   7.27697707078248        3.91199080726652        1.13636684877064     
   7.29750240503501        1.96806720333075        3.00225642344225     
   5.51165334998165        4.26768506201333        3.30216129863791     
   3.86186153159535        3.73848207760708        1.10174928058721     
   3.98472827226883        2.01340742255090        3.29683136016445     
   1.73690580293214        3.77797514832250        2.94493943901584     
   7.38551052804837       0.125190279881442        5.03336061470746     
  8.468952188586258E-002   5.96776360628733        7.03118880812120     
   5.72799015043460        7.53824205688639        7.51317549425404     
   4.02774711961666        7.49381816025711        5.16227071079124     
   3.42663173747222        5.83501333884560        7.19124273111400     
   1.91846792400669       0.214995590372259        6.59987051319574     
   7.58556869904252        3.75871765989133        5.24297315752955     
   7.28988092610750        1.87556615553810        7.33894955704647     
   5.69657244794566        4.24684894376435        6.95519599414933     
   3.46240491763174        4.47220722336310        5.25601159931007     
   3.83505366847905        2.01830631037825        6.77853460867028     
   1.72703489200625        3.62946400715199        7.21485963390056     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.168100180344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.697309815098280       8.053886278808273E-002  0.376792699422273     
 -0.188178613995227      -0.231456807875115       0.124879133053154     
   1.17178745056383       0.131599924027110       0.738421044987034     
  0.140742077908560       0.665310985476757       0.776287700043689     
 -0.157040905594144       0.640024616548700      -0.372915725340704     
  0.118358987942051       -1.58878398826581      -0.714784289879031     
   1.69677298223869       0.390111553742240       0.213776477136140     
 -0.362478385848518      -7.198304593336408E-002  0.512989381731226     
  -1.23649031098651      -0.691631088548985       -1.16102949770763     
 -0.207844317169229        1.27339621768665       0.423329400950862     
  0.776914145852362       0.141301829215625       -1.49392244141246     
   1.75308524024160        1.57347075246877       0.906768982892729     
 -0.127092479480759        1.65174683444721      -7.060055763335986E-002
   1.80286862643058       -1.60507186590250       0.556418000002719     
 -0.620529305063022       0.256564676643634      -0.559533737147646     
  0.329950857328463      -0.240062479428481       0.157717862217408     
  -1.08327416913549       0.581261895182958       4.514468627897093E-003
 -0.785625426745478      -0.602000694716681       0.444341304728831     
 -0.657841324172302        1.08232755686323       0.303792101304678     
  0.649845447289245       1.474211413017331E-002  0.271380947022476     
  0.341927230099502      -0.222949448877195       0.336483317404672     
  0.816119613583769       0.259391992653106       0.161396684682071     
  0.356326960953438       0.529085252259168        1.05975621048085     
 -0.159861495654382      -0.325821689167263      -2.967466927131788E-002
  0.381173794826085      -0.667986986274299      -7.081159306900010E-002
 -0.247949844324884      -0.341302376078661      -7.266617947485027E-002
 -0.385286786965703      -0.698503157722559      -4.126710082152989E-002
 -0.751213747117281       -1.38248596897492       0.166208498163959     
 -0.629787443809707       3.281222858157235E-002  0.994893371465178     
  0.495452286200799       -1.56733650193094      -0.511597524974773     
  -1.27652155175095       0.589993550522886      -0.106066143222626     
  0.345171354081018       0.375698703547649       -1.15628866779789     
 -3.041912644065006E-002   1.11478264999162        1.68596667119469     
  -2.51668344074280        1.26467702793780      -9.325363873265170E-003
  0.170748380399057      -9.831566918148761E-002  -1.11975516132931     
  0.305782305330509      -0.284944219414031      -0.229175609736872     
  -1.41044099309430      -0.472029826437391      -4.130449319654517E-002
 -0.293618410867178       -1.52710689863132       -2.58391586766656     
  0.694899125084696       7.467508078038071E-002 -0.211793584787094     
  8.784418474013823E-002 -9.915965488583592E-002  0.337863805729102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.3043242982523        22.0028459083594        10.3960538955437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.663569200326803        8.89435193059843        6.01092795382937     
**************************************************
     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
--------------------------------------------------
  4.584056384683893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73920007903138      -9.119309264651257E-002 -3.922706968087428E-004
  4.852782887574169E-002   7.76523654873718       8.766877095899356E-002
 -4.131241418428180E-002 -4.499633444807473E-002   7.95179294030041     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.40417936371010        5.70714148557436        1.01487539910596     
   1.67431808533778        5.69515706464397        1.09919504808561     
   5.40045265039328        1.94699201650714       0.971096964740915     
   5.61960529341409        5.62803464343911        5.11457375641585     
   1.67688943300436        1.85778408237424        1.19505479279709     
   1.78759381767523        6.24477627958570        5.13105049432505     
   5.47582597746177        1.64792062429383        5.00414558778467     
   1.79355258241489        2.28367796811694        5.05529749041056     
   7.64033532120337      -4.149901869066021E-002   3.04131676004260     
   3.77733680427106        7.63913543509215        3.06041399859195     
   7.44275218425273        3.82275244418872        3.24949434266571     
   3.62029072743871        3.98729732680790        3.01671504267981     
   7.53698591962624        7.61941159869777        7.10021669714278     
   3.65104365101917       0.120447927977113        6.99069790216627     
   7.55821711386186        3.80467580406819        7.16955601912603     
   3.69151933509261        4.01124551294954        7.09230801105688     
  0.358479936646763        7.69436341528959        1.18048632789800     
  0.237001927323854        5.88172578914964        3.35316286765361     
   5.85792985340071        7.33281449867644        2.86433784373706     
   3.65143382305679       0.237671671825608        1.03767499988686     
   3.44025723591030        5.82884380657193        2.76932978342806     
   1.98462304757202       0.386368251685183        3.38327859126314     
   7.22083326124078        3.90413572394912        1.19913697480948     
   7.24926528122562        1.95046786346606        3.14831095989449     
   5.51379561697615        4.40369223468829        3.18791186281031     
   3.75865790766162        3.69951725672637        1.11629264069708     
   3.96223495273030        1.98132504153484        3.26360665795708     
   1.68933331206174        3.59659172310956        2.90922571311870     
   7.40017217858581       9.266701254195328E-002   5.16340622146368     
  0.267812489234022        5.77428063609638        6.97755256694197     
   5.56172175498754        7.63964686179147        7.49128179383471     
   4.19274689288225        7.62480114997481        5.11657392577042     
   3.40752752297898        5.98545003068867        7.33086945608486     
   1.74122781548287       0.363088202127261        6.55341094025561     
   7.62524780847431        3.63164270445942        5.15924008940455     
   7.31608596544572        1.83978182311620        7.40820964202978     
   5.60283159268689        4.27256937600310        6.96782119293177     
   3.39049714420315        4.33776574225057        5.13289760917055     
   3.91927062071997        2.04870812303711        6.70912333995167     
   1.74991539339230        3.66429440127413        7.45834196116245     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.126274327391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.641236418595323       0.895702835812655       0.955660242565498     
 -0.273377649376120      -0.267925071660999       0.443122959547193     
   1.25113960600778      -0.305125961085909       0.873181853199410     
  0.306941419533504        1.10184397148914      -0.412865348185052     
 -0.120603253808661       0.552165439854623      -0.443142671723558     
  0.330864668890645      -0.716493986016675      -3.951088872073426E-002
   2.01993258095303        1.08500307746135      -0.265615868553167     
 -0.124461093888947      -0.195826502309172       0.297245850693136     
 -0.677746039255207      -0.230091424232190       0.402703468949222     
   1.66775113600101        2.69871226346693       0.770003349631970     
  0.629913995985136       0.540871474874341       -1.67690698372585     
  3.275054336342182E-003  -1.07196223744489        1.48919381143524     
  0.984302325550463        1.40574095276279       0.903382654319075     
 -9.621499536974559E-002 -0.833111679591254       0.294241132847024     
 -6.359575866647983E-002 -0.522908384108989       0.173600230597162     
  -1.47653673418796      -0.705065033722887      -0.546630864827700     
 -0.401760846078364      -0.270554762026056      -5.434574558651734E-003
 -8.270480367484107E-002 -0.198855296893627      -9.438543327935377E-002
  -1.27409846764699       0.485787586999156      -1.677418007780540E-002
  -1.32788411020674       0.713242394871904       0.292956383435951     
 -0.581309310848557       3.199497866691180E-002 -0.518562915133522     
  -1.76502388149490      -0.479599326981243      -0.288611634965786     
  0.368920096055730       0.680776215345710      -0.349149808978005     
  0.105903708705027      -0.835686767881521      -0.899614442291671     
  0.448732011012119       -1.20887142409885       0.424872639092599     
  0.530502869047159       0.202907553948956      -0.794572369774389     
  0.305169140078578       0.106913811045791      -0.282230730996800     
  0.545424015345138      -2.004663986568624E-002  0.113692754308701     
 -0.887346775376969      -0.427210080976536       -1.11560299070501     
  -1.02816817907729        1.16344201147444       5.755769922883177E-002
  0.759688043265176      -0.486626406027177      -0.389586009916576     
  -1.11025483243229       -1.49341456956116      -0.555741273905731     
 -0.113530516337037      -0.859315730861435       1.697365099102110E-002
  0.713264051561072      -0.104440744108470       0.679691884850812     
 -0.126865041087290       0.339771318540005       0.622817527973297     
 -7.859385291541496E-002 -0.123495354995525      -0.419876562591631     
  0.163221504991564      -0.572130486743847       0.189635976203001     
  9.427771635902447E-002 -0.237545713238740      -0.182845862702382     
 -0.183450935042610       0.425315030108779       0.726972303206758     
 -9.446843439461663E-002 -0.275716801304428      -0.441926582101546     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.88103870718770        9.36794426529892        1.02779334298609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.74510328922629       -2.19966004118415        6.61439143391072     
**************************************************
     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
--------------------------------------------------
  4.666637240385174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81173674895044      -0.141422456041297      -7.874571120914858E-002
  4.856661349912593E-002   7.75822824739893       7.158433139963533E-002
 -4.176870559948512E-002 -4.549331438810534E-002   8.03961968501437     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.46507597151096        5.79625183049282        1.06662089907850     
   1.62348648610693        5.62210561976214        1.10490568197411     
   5.53139333696854        2.05543934254538        1.04620795227782     
   5.66512166056427        5.59349860577365        5.13075502027285     
   1.78861606301279        1.75020305187124        1.04692846786727     
   1.77174335575085        6.15845195862578        5.07627286764825     
   5.68052402733063        1.63619504423980        4.97574227825881     
   1.85391819994229        2.30287939961239        5.04847686825072     
   7.45868462921803      -0.144830889516167        2.97682698214236     
   3.73223096996306       0.146196748780799        3.04163723770620     
   7.61322588920601        3.72725283685842        2.97372630609970     
   3.73681450148507        3.90908064073199        3.09188062236174     
   7.50881254891656       2.217674481051151E-002   7.11159248946116     
   3.63398439908475       6.166933050475704E-002   7.06482483347212     
   7.54298224168052        3.73329333711064        7.13848626792853     
   3.52751955797734        3.92406850676247        7.10121571168605     
   7.74340079529826        7.38035605560253        1.01090008044810     
  7.194945382123126E-002   5.78859970645698        3.38948012559455     
   5.55306609611085        7.52881421436121        2.75090548020023     
   3.42318329063454       0.398169622325963       0.965348766617368     
   3.30191233160713        5.88197090106091        2.91333503087180     
   1.51640421149704       0.303966922878189        3.33600655054503     
   7.41250450117752        4.21773757938251        1.01913322696674     
   7.13748701520458        1.84007068358297        2.78006715559658     
   5.65960282738739        4.11831828829163        3.24973737789421     
   3.94981419898210        3.85867517025573        1.12416498291539     
   4.04884767412169        2.02053653525963        3.20983510461355     
   1.72556485499546        3.51137675693627        2.88220166441985     
   7.05218189914086        7.52571180015574        5.01146344858714     
  2.316822247154210E-002   5.96517725708994        6.97391408454622     
   5.60605658581856        7.42669184428145        7.23272852867353     
   3.80514613110492        7.32841388919529        5.19130337749946     
   3.39737620802198        5.80519852536049        7.42001849802541     
   1.78826519568518       0.412357971985472        6.89018816818287     
   7.66265618839322        3.49000922020556        5.13073872831593     
   7.14219809592344        1.87465185230824        7.35352428376382     
   5.57186893169771        4.15073547335920        7.02397402157831     
   3.42843856016602        4.11190026860513        5.14498961076728     
   3.89943807210039        1.93952800935443        6.85726769862012     
   1.61961648114693        3.62199559129722        7.40439503066324     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.504582242116     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.395502330529750       3.488773498059158E-002 -0.920878451611840     
 -0.201501536850136       0.744419436105605      -0.147101685016350     
 -6.497677094155697E-003 -0.322055864193959      -0.453394669774933     
  0.341799807479694       0.209427476814157       0.630686293923453     
  -2.00098086427977        1.15819901628068       6.386738389270204E-002
 -0.605489045497270      -0.443632132027935       0.501616614847978     
  6.427802697591049E-002  0.942180163293161       0.739503383280546     
 -0.324968055986337      -0.568761567481849       0.454529240471207     
  4.829408108410216E-002  0.108343009282421      -0.488408416977084     
  -1.79028852104400       -2.06414557624616      -0.109378708874237     
 -0.696693297758046       0.665106655129152       0.864043837211978     
 -0.628781373029667       0.761080947334223       3.260252803301965E-002
 -0.147409233849281       -2.31688050648458      -0.546479430919621     
  0.399245524120100       -1.15832945046674      -0.326226187296694     
 -0.832015727656736        1.48238578785966      -0.747327309704920     
   1.63534207265750      -0.556882704977288       0.719580207298956     
  0.530605404850732       0.478985221061008        1.15829360905294     
 -7.171157487757324E-003 -0.198135186779727      -0.373720030957877     
  0.628898349982328       7.078974094988681E-002  0.230143274830332     
   1.50377952821067      -0.828040529275503        1.28881229914141     
  0.398078148827862       9.285801996974577E-002 -0.127668172309427     
   1.33252916050996       0.662946704091192       0.347233609641263     
 -0.384875236129457      -0.818979180469501       0.490142307309272     
  0.489847406491231       0.189693329427181       0.111863033632312     
 -0.263752206803014       0.100986744866778      -0.186599166225441     
 -0.597956170864064      -0.467409917365292      -0.151821938432644     
 -0.495005125059628      -0.618786853468328       0.433597660826148     
  0.266902048224397       0.179511417367662      -0.241094451602340     
   1.06814097242242        1.21443619384023      -4.900864867186659E-002
  0.536609382340950      -0.553127593944905      -0.250577215699823     
 -0.217531763367516       0.405481679228615       0.668268807412774     
  0.768725777568034        1.25257035356427       -1.15577249619912     
 -0.499089089259728       0.268722300049101       5.678831254772178E-002
  -1.80961240900320       0.130254824053542      -0.641871959463509     
  0.130408609566914      -0.550524792922306      -0.433851582763984     
  0.493725349432653      -0.258332346076346      -0.229799869786725     
 -7.592627669833589E-002 -0.271295300473364      -6.100792354959602E-002
 -0.461175587686731       0.151994737890674      -0.839995722667954     
  0.358173326318912       0.890384680057985      -0.411009846298832     
  0.664986847798917      -0.202015835367168       9.524062568875578E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1172239375575       -22.0612119252108       -50.5045487596198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.83006766743530       -2.03480303441141        14.7977949084916     
**************************************************
     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
--------------------------------------------------
  4.666637240385174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76788868091314      -0.106620615316917       4.565109119781405E-002
  4.831294117715424E-002   7.78032981178177       0.147767679365330     
 -4.102715465655805E-002 -4.468563769087753E-002   7.89688632818842     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48233515992388        5.86234708912513        1.12990664452679     
   1.54556043597035        5.97343366969799       0.922893385591192     
   5.41443384917735        2.13219760263845       0.982670226030818     
   5.24429272380920        5.93204073614552        4.94086824895175     
   1.39509161458677        2.03183667696271       0.924855193752965     
   1.50195819384271        6.11442997765788        5.00017114777588     
   5.30803118205031        2.01528854787562        4.95744685294902     
   1.46080374897974        2.03805267527865        4.79436832484295     
   7.30309843943343       0.139569410299856        2.96840503463133     
   3.30465346429271       0.197891985488920        2.88270584215510     
   7.47382095320333        4.01714161683056        3.15858910949074     
   3.43365901453421        4.05621367010716        3.11584340666985     
   7.22219272884861       9.946613866278452E-002   6.96759961504967     
   3.38509717175819       0.189882555497715        6.94123552540562     
   7.24394398738687        4.07161625539734        6.86342151253822     
   3.29733809799872        3.94214153160466        7.04277136919552     
   7.49161613753780       0.190696046113313       0.927198349205931     
   7.72411172804585        5.90206734276931        2.93224572874374     
   5.34211065177685       0.100302261598016        2.74824837900733     
   2.96195234512756       0.333787715115781        1.01056713910621     
   3.37271255876499        6.05191039429555        3.16617946462951     
   1.39311120249400       0.240369997999549        3.25605747341718     
   6.83287903873786        3.68063844108964        1.09730891991408     
   7.14555255339376        2.07578151589122        3.27085498080710     
   5.32195833818393        4.15287765937919        3.49652622849528     
   3.73711027163774        4.16504836209753        1.10004616899964     
   3.42166617841624        2.01931041549883        3.29850083763212     
   1.54391240844710        3.86192729676235        2.59209004057086     
   7.07130607310075       8.248722596997406E-002   4.95935558315520     
   7.64176126495301        5.92377880366804        7.21496090344096     
   5.31111182085481        7.57823525707368        7.40978738392319     
   3.70820033886162       0.159689430466216        4.95482406202474     
   3.07612318604086        5.92979891441411        7.13791011978596     
   1.49550002921039       0.525822972758125        6.71066630457178     
   7.61559670131868        4.14549476391500        5.04186873010796     
   6.90954268554529        2.05763175160386        6.87468692277114     
   5.22627688656569        4.33135469526171        6.67300671637158     
   3.00477979374064        4.17373982984825        5.03763325596186     
   3.62164788785623        2.05884594251943        6.88000617354935     
   1.37432999899196        3.69578748200992        7.25752915723581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.703359941952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.389519487511975       0.292122299415609      -0.280285689122883     
  0.487168772803818      -6.655240744074737E-003   1.40003358098467     
  -1.57514500554017       -1.82926752164328       1.291890919445063E-002
 -0.156580998589457        1.22829623595201       0.818641686869681     
 -9.023025374727801E-002  0.503452322135575      -4.009088792194943E-002
  0.239402800688372      -0.119501100708155       0.211040390217021     
  8.256805628138485E-002 -0.132758050383002       0.127009120574004     
  4.761114425833757E-002  0.937400308436469        1.18201303462104     
 -0.871551667186059      -0.466701528034408       6.046400663845550E-002
   1.76770835334509      -0.674493521290707        1.17500595338365     
  -1.68549040619030      -0.943966478788983      -0.658279552200775     
  -1.02962765724641      -0.378137739043972      -0.725810382112587     
  0.114695076249265       0.260228731810776       -1.08598971459191     
 -4.074665402653329E-002 -0.863294666085227       0.119410217833270     
  9.967954064334561E-002  -1.91632291603583        1.20807766659247     
  0.655890700056541        1.03717149108086      -0.925235997701928     
 -9.026772343100897E-002  5.931440408530064E-002   1.28851845500998     
  -1.08395445039018       0.292525859965799      -0.114895252841717     
  0.106648085441001      -0.462580615304230      -0.746188264502906     
  0.522843100814020      -0.436525595518179      -0.164655565373784     
 -0.413386853156687      -0.317633495153833      -0.538587497668356     
  0.402207842815896       0.416055054570550      -0.160109617315932     
   1.92147045214239        2.75024752659440       0.101232939661328     
  0.720908076471181       6.811909175957380E-002 -0.372476577612746     
  0.815512891325157      -0.311803403584129      -0.570458457067203     
  0.374884290072881      -0.514690212841997       0.336932093438266     
  0.246323087521235        1.72668877769677      -0.975653579334237     
 -0.264487715882542       0.259843157562134       0.455150809427957     
 -0.104958493431897      -0.798399766549581       0.494103930972665     
 -0.677445566275221      -2.997316999504413E-003 -0.574659960091502     
  0.255742698528496       1.579057497774660E-002  6.647598542283127E-002
 -0.400313697338970      -0.879989705080164       0.156561480711962     
 -2.915503235889458E-002  0.482042953415918      -0.688821830358200     
 -0.909094673902937      -0.395804614681951      -0.798415861198722     
  0.165467244153864       0.438532080919106      -0.250075469323828     
 -0.242166728848035       9.377179653149452E-002 -0.273088672080184     
  0.798361871332302      -0.181560366611749       0.254704044312579     
 -0.291137384224620      -0.342315656205193      -6.213284518225311E-002
  0.623159979346192       0.518232728804016       0.381656227056200     
 -9.788044066135049E-002  0.594543637960187       0.153600926977522     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.13843476098130        2.53392207436464       -14.8966078119204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.1524130305283       -7.42325144521461       -3.49068937396059     
**************************************************
     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
--------------------------------------------------
  4.666637240385174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71601844704206      -8.017766595030969E-002 -3.997006867149948E-002
  4.922699770559148E-002   7.87865739176632       9.081759520198618E-002
 -4.049131546232643E-002 -4.410201651856713E-002   7.79374826651509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.96670276967927        6.01895991419314       0.444929462733947     
   1.21974147769908        6.24045057454539       0.906009971391773     
   5.14512648080555        2.28837442962650       0.597851837523651     
   4.90587706286206        5.82524042487397        4.32700181439028     
   1.21344651319049        2.15550552994673       0.753283107047185     
   1.08214691489948        6.30830176928115        4.84585007807401     
   5.03457323909841        2.05420533884506        4.51113323986084     
   1.35848840876981        2.34241337625313        4.60294790169690     
   6.80890882017154       9.908564819069360E-002   2.61083472877351     
   3.06939551181792       0.211612339513924        2.58690783633926     
   7.09489330754388        4.26216162507062        2.56360852624417     
   3.13613581088893        4.26044746185629        2.58736825445155     
   6.92619384507215       0.132301095358704        6.48724080740634     
   3.12162556059751       9.776102514317397E-002   6.44265843073947     
   6.95939191646259        4.10440889386700        6.45369736360368     
   2.97448026069739        4.10576449908821        6.61755564900463     
   6.88573042324203       0.323510347661861       0.577419958910058     
   7.02468554949728        6.16425045876652        2.30860740578414     
   4.89148017063521       0.470525464986632        2.57175598769673     
   3.11680534170520        7.80757949469819       0.935431236716895     
   3.31062795740654        6.21336060395591        2.75778142048882     
   1.16747247162234       9.448503351019613E-003   2.75556256817381     
   7.20865797177035        3.87848396321770       0.598506117933269     
   7.08360939898658        2.27728551254910        2.84651599103009     
   4.98665210684790        4.06902449677428        2.28661462857116     
   2.77855354789826        4.47998342499230       0.584586096852984     
   2.81203768268944        2.20348479925048        2.37269107615420     
   1.24654412356230        4.36159202456847        3.06906554990277     
   6.92146781472117        7.78065241302630        4.60202630535811     
   6.86261646847612        6.05132687453231        6.78462501723665     
   4.90158636976610       0.445102885215601        6.42002428714196     
   3.13275769663334       0.477414816709144        4.57578653883948     
   3.19661127343614        6.03839394919070        6.24299076667511     
   1.22461856776414       0.144871283856694        6.51014728690600     
   6.67366392712114        4.35965536453003        4.45591999301717     
   7.15597931470636        2.18810212482878        6.07661284137572     
   4.98735637133394        4.09661302558042        6.80342948177000     
   3.45307749444370        3.83135536692871        4.44163693039234     
   2.76074220808901        2.24747925775823        6.77205541216692     
   1.12763898301589        4.32297491081641        6.07861376399038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.758539506933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.274283331652372       0.778701931795840       0.734256690574583     
 -0.433454480235407       0.517625399562152      -0.331034334664272     
 -0.260055298582884      -0.863607471892610       0.732280884213145     
  0.349723913931546        1.04626614853906        1.22861556730958     
 -0.592764650876784      -0.320781038838328      -0.136979389673511     
  5.433699918644982E-002 -0.159691526843844       -1.34960242696953     
   1.14655435394362      -1.279125484831359E-002 -0.474951845078967     
 -0.808266852520899      -0.484163431043484      -0.572142662370426     
   1.30415005873825        1.61849763635178      -0.555710037146432     
 -0.311848915468727        1.24169571929442        2.11629180043664     
 -0.927590694667869       -2.26347058430604       0.362975323556263     
  -1.28138406131030       -1.46831036780764      -0.320248078556069     
 -0.255349549988210       0.574513592045021      -0.938569108596018     
  -1.01872369434330        1.05278328598161       0.611199286202438     
  0.126163447950977       7.276226261995514E-002 -0.365129081935965     
  0.812214453199465       0.962928718611100       -2.66605536571266     
  0.266123058554011       0.958696178529177       0.921089306342758     
  -1.55200907515565       -1.13511535202104       0.133354519542975     
   1.92005438194106       0.208282383813437       7.159528206858096E-002
 -0.160746238215748      -0.134837036802358       -4.30243777548683     
 -0.131617640674848       -1.82260479517113       0.208753121365628     
 -0.780670217259636       0.162159604625093      -0.530035730594258     
  0.414377198306213      -9.159132664462243E-002  0.153943710038086     
 -0.124323557902726      -0.592958506109279      -0.440054159487496     
  0.865340859815310       0.380618144534499      -0.648642074617400     
 -0.129277893086346       2.652808666091860E-002   2.06434439092112     
  0.498376081536186       0.767189697305450      -4.063958559485868E-002
  0.377602155784616       0.682639511926592      -0.805242676573745     
 -0.546135835646493      -8.198177044500493E-003  0.422349451995451     
  0.295181300693037       0.301110424198115      -8.487207052155851E-002
   1.79349519966206      -4.715047110709788E-002  0.897225347531787     
 -0.579509713533891       0.167926550756707      -0.133788611927094     
  0.395538133103409       0.366394339873155      -3.878654852583438E-002
 -0.961019827634986      -0.686552704954264       0.451068710759851     
  2.996549496511419E-004  0.474013397902527       0.608584962526170     
 -0.984419215235820      -0.707251099904294       0.800209760274116     
  9.935045889842628E-002 -0.957872656962677       0.170092541689105     
 -7.309328260559664E-002  0.228967280002327        1.39681000978044     
  0.934376574998105      -0.626526869345146      -4.361778628455448E-002
 -1.253100397752526E-002 -0.200076734571766       0.698053049415307     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.9092738079717        10.5165329677305        23.4140806124813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.82160313356584        3.35959514786299        7.98577017974683     
**************************************************
     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
--------------------------------------------------
  4.666637240385174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72586257905592      -0.110753057319815      -5.586264569037091E-002
  4.895538448225759E-002   7.86922115870013       0.131923559563670     
 -4.050352221557985E-002 -4.411531177527669E-002   7.79609781631039     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.95351943144434        5.99582578355482       0.474136711701572     
   1.19374161346791        6.27414129964618       0.940404297382262     
   5.15414620438722        2.24416597255228       0.650236159077052     
   4.85979220823309        5.83198152499373        4.36826576109304     
   1.15337997610280        2.03782361201296       0.749122376900981     
   1.08506375273692        6.24160358729339        4.91572960129619     
   5.05690942213073        2.00681706738149        4.49050337964859     
   1.33613238613569        2.29979651616420        4.59012498446510     
   6.87491974744209       0.184719957209974        2.59897215878292     
   3.03514419004512       0.178495396249354        2.56415929494468     
   7.05044230463220        4.13763377251189        2.57576044875321     
   3.09060318180176        4.19838637018504        2.59426877282361     
   6.90432933677817       0.167632110925313        6.33370622998372     
   3.07836158924728       0.147058182810703        6.48688868720695     
   6.98234419518424        4.05787866647834        6.42043760705177     
   3.08786206234853        4.18414356818704        6.45219134708335     
   6.86222415730642       0.406331156967347       0.672810327122042     
   6.90799303189960        6.00585052869833        2.39982223241462     
   5.06187864737824       0.631974909350421        2.51505053674153     
   3.19824708884627       1.782950230002103E-002  0.388676375344098     
   3.29655636363709        6.12460391692873        2.71125677745516     
   1.07220038989419       4.070308673038990E-002   2.69772666855822     
   7.27195077580679        3.70297368028177       0.634072545417162     
   7.10545435053404        2.18024591190707        2.70495641195769     
   5.08383009979878        4.35098030334280        2.30456524046967     
   2.58149908657557        4.39322612380336       0.740114818309700     
   2.92568642791804        2.17507862017197        2.49093171480055     
   1.25097207555145        4.38662254789847        2.93465310427308     
   6.82336810554401        7.66889715525662        4.65188420565011     
   6.95794571718747        5.97487154022371        6.83826160431261     
   5.08131977138292       0.483024625584686        6.43297418260328     
   3.00017740363988       0.458312548985023        4.54538987721550     
   3.24152899860997        6.05957322897931        6.13553837125867     
   1.14032319372423        7.77616279574439        6.85483158964317     
   6.66366251340002        4.32089116837413        4.60890873126466     
   7.12479045438671        2.05201360270024        6.15240855782746     
   5.01824756833426        3.99486363374194        7.03722909738542     
   3.39682584677146        3.81090085408977        4.65645491284849     
   2.95529878177781        2.20724589902147        6.72035573168890     
   1.20471968034374        4.35951199526476        6.26663949151714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.872377266889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.19051830055550       0.906397904418850       0.736585698800547     
  -1.27861491796637      -0.979273064409421      -0.315506779321967     
 -0.189620533691717       -1.07259240203139       0.176585123048906     
   1.55935577426415        1.09943793042397       0.332790816626307     
  3.560162484025314E-002  0.988379925387756      -0.623202113634971     
 -0.718133720969257       0.100866994131601       -1.08114211819227     
  0.328792885911481      -0.135761220625216       0.255035106006008     
 -0.313625252838281       0.235379152422037      -2.860927848590332E-002
  0.709908914158875      -0.573576127817653      -0.741769359291998     
  0.712190808796279        1.13851074166838       0.162673242125110     
 -0.221186562266487      -0.621349747937852      -0.190894974547409     
 -0.377010747048903      -0.751037687323142      -0.195719596019105     
  8.204025058281290E-002 -0.784101960015066        2.09529566512470     
  0.414738509352671        1.50138788849181       -2.98817062101947     
  0.361012651068635      -0.113520698067673        2.09322667921297     
 -0.494513563853331       -1.72915102148389        2.99053820503371     
  0.641208478412926       0.199910221625887      -0.468505312677023     
 -0.232284984667631       0.992872166675453      -0.204580557292265     
  -1.76345353281120      -0.885645116356625       0.689317701856537     
  0.177004841799959      -0.909528652224974        4.69228445345314     
 -0.471936491457347        1.13026901015460      -8.554773129159249E-002
  0.881457904090059       0.309421828878008      -0.261234713307152     
  8.831491178167281E-002  0.379534549156943      -0.356543644444182     
  0.301454331941984       1.651856315745591E-002   1.06901720596580     
 -0.982199084195488       -1.70879857107411       1.933963671584037E-002
   1.37849167462761      -9.780671403590009E-002 -0.715073556214067     
 -2.257655679967660E-002 -0.112002937805329      -0.364004296264643     
 -0.294796724720747      -2.491926382847719E-002   1.03864297012235     
  0.116195545489621       7.443262128389658E-002 -0.963904628138250     
 -0.580023602405109       0.143492203153703      -5.387596088592803E-002
  -1.30583775567768      -0.211211394058186      -6.183934341967825E-002
 -0.216735016193684      -0.245885613753371      -0.298770329451519     
  0.500828405099062       0.691452089356223       0.449853501248630     
  0.590269469365968       0.733804646156520      -0.979777382617106     
  9.471907075234036E-003 -0.211948597676673      -0.862589401019585     
  0.375976502117016       0.543829876663365      -0.480770896052992     
 -0.362057395301979       0.642507140838940       -1.64843227909023     
  0.427549256285778       5.890311707849503E-002  -2.02638979722822     
 -0.518101620670675      -0.235863911453299       2.942521749821427E-002
 -0.537926396149219      -0.487714897015905      -0.836835977696974     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8397845975213        10.0975224225089        18.0429174237876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -9.083214453549442E-002  -13.2898480615249        7.86159124308672     
**************************************************
     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
--------------------------------------------------
  4.666637240385174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81075730873871      -2.302815361367250E-002 -4.971754433031423E-002
  4.898840728581538E-002   7.80337461491630       4.502687448062514E-002
 -4.106388423875944E-002 -4.472564253186557E-002   7.90395601989410     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.95159225283151        6.01376989352475       0.744253155874500     
   1.02130220900816        5.77239290675802       0.561720288140218     
   4.80560747340433        1.93063875353658       0.653479871926980     
   5.21968346903199        6.27154206029185        4.76420508322313     
   1.09355355150932        2.15431873360043       0.457784460576628     
   1.24180043055188        6.03134968420077        4.43430364567615     
   5.24490457335193        2.35750602893592        4.73650522810766     
   1.18848195851622        2.21564764440045        4.54343737043336     
   7.03733320806584       0.174992004345867        2.58336601177633     
   3.02335025115186       0.234774489382130        2.71125557421024     
   6.95783109423442        4.00857703971375        2.73557620117882     
   3.15725958696196        4.01689588779315        2.65706750147093     
   6.98192048732771       0.105835491065846        6.62828703693671     
   2.87785462083462       6.976530955742147E-002   6.58277266221492     
   6.97191390450922        3.98795634946084        6.60588030606499     
   3.10844783325417        4.04425385324280        6.66375794732992     
   6.69674577039423       0.544248217986544       0.685893414280537     
   6.95563813754109        5.98213008701012        2.20336668340472     
   4.92908547455630       0.380005185372726        3.00284257431395     
   3.33723284794107        7.64944367071966       0.692982701391942     
   3.35237868329752        5.99001768890074        3.05985100575477     
   1.09342304939578       1.218260815187007E-002   2.25698020456713     
   7.11492292950190        3.81447410641162       0.660743845243894     
   7.22315591638765        2.09332290916609        3.03746032684555     
   4.99463909186157        3.76052339578165        2.43567191215523     
   2.97567583927701        4.33037907396266       0.812979453622365     
   2.90100479346324        2.12900822495095        2.12867079677467     
   1.12108674661906        4.06906619812920        2.80438876265566     
   7.21071702926377        7.44758266096480        4.57453145941948     
   6.72519846407494        5.97650068057668        6.97222052119555     
   4.98613549607172       0.339007176958399        6.37728888964343     
   2.44420103449538       0.276713723034300        4.80968068943377     
   3.01744589257555        6.00456989173280        6.34710751739008     
  0.926263146908954      -2.122561035646793E-002   6.77511182759358     
   6.66735676823343        4.36589168370459        4.57528394512506     
   7.26537632831140        2.08251765045232        6.42191686689736     
   4.98705848840414        3.79313151411576        6.63170472948915     
   3.16967446270826        3.65335512422499        4.70105980947778     
   2.96865522230643        2.15303495047963        6.89934524505763     
   1.13425899856144        4.06175692386119        6.67359549300252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.645417255953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.461522953833584      -0.837191960462748       0.307371985242604     
 -0.253752677486344        1.07632763125715       0.842653101919204     
  0.553121612391037       0.946147027831328       0.118918817438481     
  -1.32023285859319      -0.111483782037603      -0.236145847212340     
 -0.449459451558673      -0.589904088453004        1.14908683224282     
  0.582631478878476      -0.214189205385988       0.320965288033995     
 -0.802169433949335       -1.02497542932453      -0.516634157647550     
  0.309653284606846       7.874830923574903E-002  0.891349545739183     
 -0.697165700034183      -0.195908950665066      -0.111186819874679     
 -0.372792448081111      -0.796020806181618       -1.00186213242901     
 -1.920634438682489E-003  0.347752635232365       -2.36224867464477     
 -0.528381780640303       0.116548658402770       0.927021131218644     
  -1.92658922053468       3.342573959156560E-002 -9.193308764404813E-002
  0.463040568750691       0.595110717761333       0.924324154928920     
 -0.823444064504570       0.721150730809701       0.702222917205174     
 -0.527649577698670      -2.975893606961155E-003 -0.677285525367990     
  6.628762128195334E-002 -0.331234110019400       0.142395998487741     
 -0.427588234908165       4.017225651378163E-002  0.593393210570217     
  0.264489441261544       2.044263901921626E-002  6.475438495837967E-002
  0.195329183138409       0.512293248795945       0.117060037819114     
 -0.230774165136296       0.523041596134501       0.183329973641150     
  0.896206646176379      -1.003380064384713E-002  0.670632147352796     
  0.210836944952572      -0.284516625800384      -1.409163754042604E-002
 -0.643476471374256      -0.430079237399502       8.081179653027329E-003
  0.915623605148284       0.142809978691741       0.432568433114460     
  0.120066212259278       0.724810735654829       -1.71984437081730     
 -0.294015468191538       -1.00615461597070       0.867620752201837     
  0.326303367877827       0.821272217686027       0.339576680774882     
  0.139944681411783       0.780000366273181      -0.118541020949115     
 -7.810581875643270E-003 -0.255410241962695      -0.216938899968476     
 -7.519178319397801E-002 -6.544370046057178E-002 -0.311293581728445     
  0.800891507457898       0.501038047184979       -2.45235180984295     
  0.566171720749756      -0.790023091204658       0.246065750792624     
   1.88527444137609      -0.527779127481112       0.910305314371017     
   1.04633923243461      -0.231039781447657        1.00598307029050     
 -0.567708158731690      -0.144134869411718       -1.40905324462301     
  0.973753033102786       0.512860345123033       0.776077254180674     
 -3.411243676221946E-002  0.113906924009296      -0.654957389147315     
 -0.432401200275371       -1.43302329069421       0.170837038799280     
 -0.368778379262231       0.688761909147601      -0.804656941703753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.75505342808646        1.56840195947926       -26.5341103521625     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.81277589709531        7.74216110246768        7.67778217359558     
**************************************************
     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
--------------------------------------------------
  4.691798096634231E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83298197862373       5.833491121495809E-002  3.123811321915131E-002
  4.948867949148386E-002   7.83411514812334      -1.435149953186720E-002
 -4.088675158513094E-002 -4.453271456376589E-002   7.86986161479815     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.00021504251919        5.83082560165686       0.850403813972335     
   1.05934216068872        5.86938002944683       0.440247368244573     
   4.78444920233333        2.04265647202111       0.688939551942519     
   5.21314615641336        6.32610957826699        4.81134773506534     
  0.930729967180879        2.15367390884808       0.639963102078751     
   1.36282009860419        6.11090954391141        4.29288342841176     
   5.16503068730869        2.33612407695518        4.74972716111904     
   1.20945394062999        2.19888743618287        4.57960285463499     
   6.96181250080812       0.196792257961568        2.69397420828230     
   3.08822955499578       0.143879387096911        2.51317686484070     
   6.99032522153987        4.16253675755925        2.57066123816773     
   3.08000421038060        4.03505113334593        2.54750999730314     
   6.92557716517910       0.241269346159314        6.69275975125409     
   2.97238017177235       0.115269839536298        6.66603305149696     
   6.99658212233206        4.12265078929634        6.58044851573090     
   3.06516503684498        3.99525175624170        6.41086351133686     
   6.70104791737477       0.658360965028308       0.732846248034665     
   6.78289969905073        6.02653180713263        2.34210599477754     
   5.05676361137171       0.462585049863908        3.03416863957671     
   3.44797150444491       0.109877661981843       0.674297059841628     
   3.51065000809173        6.01232538702553        2.74642482913942     
   1.04003825519125        7.62565177115987        2.19420709348955     
   7.17535629332184        3.88383501155205       0.692310084233642     
   7.13005567117303        2.15253651120389        3.08002004796653     
   4.98671090864132        3.69667995891281        2.42399194794115     
   3.06733613044689        4.27243992995094       0.713612533460210     
   2.62308465298171        2.17272750251624        2.38390510304577     
   1.14140297016372        4.58338192981802        2.64652913720536     
   7.43223936877970        7.79574012869814        4.70799400459954     
   6.77826639989868        6.12066202615927        6.91807966955919     
   4.82505096889253       0.427751286780347        6.21525054323246     
   2.81993393829017       0.239215408813418        4.44524376734325     
   3.33471497661459        6.00278515928063        6.32010462733470     
  0.936538254481444       1.552579921112346E-002   7.22353889365908     
   6.84729987451598        4.43298420645481        4.60059668690460     
   7.04473721322390        2.15931528300900        6.11185982672239     
   4.95922954193863        3.87114198123181        6.94400383695770     
   3.22335515073045        3.86277897682876        4.59334511911716     
   2.83559963932141        2.08755857288446        6.73650465604938     
   1.05771385403479        4.13387413101729        6.19219912931251     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.449361680920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.868405466875912E-002  4.056688124173978E-002 -0.906946925004933     
 -0.172272401805062       0.417992865078844        1.08446307261682     
  0.770157845162400       0.833310182268845       0.489011339108795     
  4.227741512756485E-002 -3.087474149187620E-002  -1.13319736788266     
  0.506435954584315       -1.64489569517284       0.334177736153127     
 -0.428492247357220       0.216549843708004       0.506509150024331     
  0.153225294435373      -0.449944641694888       -1.83790537523720     
 -0.607963666059049      -0.500119755386117      -0.316642383838043     
  0.102260107224640       0.500834303873877      -0.143533605547002     
 -0.341290797271257       0.233947475868003        1.46458434259685     
 -0.312847817359048      -0.585726240063279        1.91143906622289     
  8.623496302955128E-002  0.976002133084499        1.25648680818239     
  0.220980901696322      -2.035836705406030E-002 -0.701166929132291     
  0.251907757982298      -2.414225461872484E-002  -1.13577228477168     
 -0.880825541805103      -8.061188156400541E-002 -0.970773918516120     
  6.954196235876554E-003  0.731270681879046        2.12052336774307     
 -0.546702806361565       0.298210823761097       0.204445982010053     
 -0.476999162937516       0.762469264388938       0.214884030604537     
 -0.390218776634957      -0.285886275321809      -0.197460728852770     
 -0.326150075374481      -0.808010995458128      -0.304181815360765     
 -0.118660701093943       0.276822042626787       0.313698331918288     
   1.29610042017612       0.153698350804040       0.370032693875968     
  2.183955437148555E-002  0.128290426456029      -0.645124083995438     
   1.06588068258245       0.572807396513684      -0.633159984174472     
  0.631899131322026       0.165678275000252      -1.418290195922461E-002
  -1.20290167318271       0.136357826434853       -1.47563443302677     
 -0.123741460215250      -0.982698913582224      -3.937641422797878E-002
 -4.724489537339459E-002  -1.38813961316940      -0.328245277618841     
 -0.384433860335286      -0.596427942936383      -0.386638583966985     
 -0.205803396128452      -0.435586825440828       0.339494095788814     
   1.56229065274249      -0.141841595060294       0.694703686415706     
  -1.06163614053437       0.299228017417961       0.809165582635955     
  -1.02654964790208       0.269500085682962       0.388567244255063     
  0.982322381115801       0.410466785193548       -1.42015571386362     
 -0.628863673569135       0.211709002634246       0.111614377621332     
  0.723714263103725       0.142618349192053        1.36579123652176     
   1.03861095740974       0.118754558309083       -1.11157967839571     
 -0.126769675520366      -8.407481906994868E-002  -1.13640878888763     
 -0.661477153460080      -0.352433243731700       0.110425496630656     
  0.526419736105867       0.520815370207101       0.744468485200086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.20408882962045       -11.9067412852438       -24.6037110930281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.32680764839515        15.6921812060934       -3.80752261750084     
**************************************************
     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
--------------------------------------------------
  4.691798096634231E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91015080107013       0.147460155515942      -3.386590117935837E-002
  4.839159081321052E-002   7.70723979960472       4.317297078010098E-002
 -4.079549948337780E-002 -4.443332530812894E-002   7.85229745561930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.01308595940258        5.03494484389227       0.444786880917794     
   1.09584082943853        5.19233020923909       0.651262843409496     
   5.04068058643760        1.26248521701090       0.666503659978904     
   5.23537244760649        5.12009903322115        4.42469360343816     
  0.968180865514669        1.37369009765575       0.491664752230831     
   1.25902499021924        5.14965964657814        4.45286274884534     
   4.98326437616615        1.31601186247914        4.54324468899899     
   1.00177316711059        1.13160303584285        4.48307793599782     
   7.11948361568527        7.12234876268772        2.49933929659037     
   3.08266848988575        7.00210841794835        2.50787936107412     
   7.02366785383357        3.17161699803642        2.49451831744503     
   2.98989452049707        3.13383162799912        2.58840604623850     
   7.13523200461354        7.17638791312802        6.49625313801767     
   2.94363823495272        7.09268279845663        6.63687382840684     
   7.04140838203231        3.26941972123025        6.35027596285417     
   3.04906700082409        3.12391469587151        6.50307906184112     
   7.18305334645876        7.65578603020759       0.539250740146523     
   7.19935951505194        5.06585936196676        1.97313774859480     
   5.08939222119142        6.91075839149423        2.54235614313059     
   2.96920031432755        6.61133113416339       0.594068941272145     
   3.02976704209223        5.00658570647303        2.78387039209899     
   1.09789746456933        6.96852388515581        2.54024064122693     
   6.89661738912264        2.79029341386536       0.606778323252277     
   6.86673678015401        1.26318807119755        2.99201841915869     
   4.93597486197014        3.26533347659883        2.76971570487757     
   2.99591067349911        3.32239467118087       0.564601550419222     
   3.27425324331672        1.20183112738529        2.30717250922821     
   1.07689348818648        2.91054470758142        2.34204728603050     
   7.14333906101827        6.76833323938448        4.61446625140874     
   6.77516410688103        5.22209735449407        6.82219672205691     
   5.02514893197119        7.36878656533245        6.68704867863914     
   2.83764010155683        7.21146670583951        4.45689830436876     
   3.27221865455892        5.04730222316300        6.11546645550442     
   1.24877007262069        6.95066780416145        6.53003262996561     
   7.27113724422843        3.71282230167225        4.43997977671190     
   7.26027891468565        1.30853042405249        6.08436929986145     
   4.95447918581435        2.91276043867453        6.30110150163039     
   2.89550881807411        2.77886172734486        4.54716667125244     
   2.90420575708185        1.25116939326478        6.94858516541429     
   1.09197409019235        3.34012851298792        6.53042093987196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.376106351927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.413488592011620       0.397162252814345       0.372280818365027     
  0.387651981574224       -1.10211677659480      -0.713930547785979     
 -0.666074935378901      -0.337767712546809      -0.352013548501743     
 -0.905925965501181       0.632440573359494       0.117835230330906     
   1.50492339455259      -0.147557261707890       0.126105612893873     
  0.553039483012492      -0.288872383766114       0.660535404776968     
 -0.725371144846702      -0.810427253886206      -0.239589405160644     
  0.783843423031825       0.398166306330483      -0.523411580363298     
  -1.15891865774906      -0.651059522304811       0.364899785049798     
  0.178659466907027      -0.254855271874331       0.459947671646756     
  0.186816757575053       0.509843496953197       0.429194446084793     
  0.426770582503824      -0.856157304471111      -0.632933033380114     
  -1.25758105763594      -0.771701135275454       0.367981269456744     
   4.27555623465506      -0.301739253644674       -1.78959323418826     
  0.301345272831317       0.193506643278416       0.740792194641092     
 -0.993492948874154       0.210709500805761      -0.499005554860685     
 -1.632674375250546E-002 -0.931672066471211       0.693610618266757     
  -1.04298437264454       0.990150759410632       0.918120852406413     
  0.629056856335030      -0.457375993327192      -5.176269383964222E-002
  0.776215236327697       0.263242582762730        1.03369229969279     
 -0.389131779179780       0.977906524580931       0.273675209375354     
 -0.229318301895040       0.326791093345276       5.546065762117840E-002
 -0.631670403635534       0.785518941423541      -0.656231471067185     
  0.258704843974732       0.320062111479727      -0.112238146175753     
   1.63910046734662       0.216737904322788      -0.116985369010634     
   1.13632139323544        1.25019191888769       0.435584724805876     
 -0.275972990004444      -4.381998505361127E-002 -5.348843870112494E-002
 -0.669076125513597       0.115227160863323       0.667144002004940     
 -0.172290967056982      -0.301139880402041       -1.28824515529857     
  0.114927787144857      -0.532671091483283      -0.112920656887804     
  0.351708447643567      -0.460202189608123      -0.605645198980711     
  0.781201834310885       0.472520947955473       0.285491776764576     
  0.367050313718722       0.676612910115540       9.893725234330598E-002
  -3.98589427742887      -0.910081968181463      -7.498810367998983E-002
 -0.809510529229250      -0.626733059608509      -0.175189748218556     
 -0.379745881440128        1.12335015225825      -0.246119132301352     
   1.58899329087436       0.560163422690286       0.288814032175203     
 -0.155298918735823       2.965777579447752E-002 -8.315780420929546E-002
 -0.261283613275327      -0.722031489037742      -0.381900101635658     
  -1.09284258982236       6.094386792398574E-002  0.314967192180813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8859994812734        10.3609499265776       -23.6449523167162     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.7662377895440        6.73599214903552       -11.1967109665371     
**************************************************
     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
--------------------------------------------------
  4.691798096634231E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81077661481503      -0.114351864527750      -0.129711201954258     
  4.956064110679873E-002   7.86094201433893       4.497026118050258E-003
 -4.078563038472163E-002 -4.442257616006866E-002   7.85039785641592     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02894802848582        4.98169592070442       0.539525800739920     
   1.31822498291327        4.98395120144394       0.500820579188354     
   4.80083028594645       0.975328832698980       0.255238506804767     
   4.96906892148908        4.85127780460946        4.37710133394355     
  0.699534401754398        1.00128980235808       0.474093188491313     
   1.02886791791391        4.99371964952027        4.48911475392045     
   4.77885701976826        1.05123835368584        4.31119371220609     
  0.640671734748872        1.08881190280154        4.33557270923490     
   6.79667133034254        6.83040249041568        2.33549726141651     
   2.91150902583075        6.93728356118693        2.42939698359641     
   6.85577882352059        2.93012057037022        2.31431295406240     
   2.93192875915375        2.92822516264967        2.42052019055943     
   6.63296814661343        6.84836358929527        6.22475641763213     
   2.70054334845287        6.90945459511085        6.24599533329985     
   6.79090649782420        2.94275272789350        6.31606047718967     
   2.93870510610048        2.89073785629632        6.37354371337014     
   6.56583807260313        6.92699224168674       0.356488295333243     
   7.07912032225976        4.98356253716668        2.29651494812906     
   4.85666377730551        6.72179500577094        2.68566014326703     
   3.19033385110079        6.56141524019452       0.524909182912225     
   2.76923027515243        4.84936106758417        2.80387353099554     
  0.981869470366311        7.27390196924659        2.11985833522420     
   6.45639062288198        2.78771007124258       0.406904006655230     
   6.70699229750654       0.968535406972420        2.51868458526901     
   4.91406425327829        3.18871851336712        2.60759663371220     
   3.32313471337191        3.25238324512167       0.487834349600852     
   3.35839440965782       0.976908455045195        2.19065341636014     
   1.06659166195136        2.66253648301464        2.18431380412218     
   6.98576740895379        6.67113989026422        4.37792462309988     
   6.32824944479553        4.89255771911316        6.17987265811152     
   4.61976164353446        7.13104594454501        5.99122483289611     
   2.53046273845901        7.07035134359013        4.30093378688277     
   3.07702165791803        4.76161128580573        5.92614422468270     
  0.859203620245409        6.62981133672578        6.59206716594357     
   7.02651471537161        3.11147678758825        4.28730537468560     
   7.02000462250115       0.909557429267035        6.09366593436496     
   4.82872672594054        2.71636819076222        6.06137209680747     
   2.64560130658650        2.46036145085248        4.49621685138693     
   2.57468664220533       0.874803586193111        6.72596689075511     
  0.795178252023204        3.62014005713979        6.63511619402016     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.886637106771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.613342734417919E-002 -0.521631019457089      -0.401712253102287     
 -0.427739611279838       0.813874988633167        1.30962677562964     
 -0.988205729587444      -0.126807087120610       0.566912564741333     
 -0.768920170014356       0.582797074178534      -0.551259728081996     
  0.657051489394913      -0.337849378561998      -0.470917728956343     
 -0.433026626014516      -0.194048267176445      -0.182415403568618     
 -0.575452658927829      -0.602145957725535       -1.00330682779128     
   1.38077973154609      -0.648061693115631      -5.261697184783994E-002
  0.102457683134134       0.651688985680347       0.535405464426530     
  0.170885749529535      -0.187920494710772       0.442162573279485     
 -0.231351318677441       0.494960684909794       0.618040017367222     
  0.929121538123070      -0.333553999001804       0.310446214691580     
  0.981694265711323      -0.835959359145996       0.270435049859302     
   1.78941831492573      -0.582453273747143       0.543198423678965     
  -1.05778140850236       0.826242802542812      -0.583196586115253     
  -1.26080866325444       0.267770825985348      -0.407610234682679     
 -0.358097982199877       0.568867293337295      -0.325586937504713     
 -1.575512690438242E-002  -1.12602977193321      -0.883968808228185     
  0.716081623711276      -0.590873957587082      -0.148106689519055     
 -3.422483683540696E-002  2.951303142418244E-002 -0.632961625846370     
 -0.645714748122288       0.182514266506647      -0.536259739376775     
 -0.296815389212853      -0.435582695267657       0.146639317828649     
  0.831429993782637      -6.722349432346922E-002 -0.269502850791856     
 -0.525695573096024      -8.183603844257788E-002 -0.186705178646933     
 -8.157125910858720E-002 -0.114865707217463       0.297084293791889     
 -0.772647247423478      -2.053238665926914E-002 -0.849196057774070     
 -0.233818863602192       0.430061907184984      -0.283759012739320     
 -0.992038904908482       0.515683231206368      -0.100715407919861     
  0.250538190008807       0.530547835395542      -0.743892730543884     
  0.213823529438536      -0.104424739917352        1.75529383427921     
   1.21258545938053       0.494998197822168       0.286056079061888     
 -0.416816896506168       0.608144634481643       0.482965874666305     
 -0.247042325750668        1.18427871561372       0.549070193047982     
 -0.130265683085017      -0.237272705456134       0.172655108458679     
  0.340550957736046      -0.551686503278328       9.013973561579576E-002
 -0.314091537673352       0.863651621037569       0.715785580033051     
  0.659383463361523       -1.10397579234070      -8.343906262112198E-002
  8.264773675575145E-002  0.407712324652766      -0.421863355438378     
 -0.187548325455388        1.48239520877413       0.579109724442542     
  0.684431139330696       -2.14127113207075      -0.548347861843201     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9703333540691       -15.9611632338576       -22.3164768803778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2313192927129        8.83441692920053        24.2472021803116     
**************************************************
     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
--------------------------------------------------
  4.691798096634231E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02284380366218      -8.282636260562580E-003  4.551173616908296E-002
  4.897701940322093E-002   7.68996958772516      -9.140212890449956E-002
 -4.065644657546673E-002 -4.428187274070184E-002   7.82553262078654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.95375093711777        5.28193909392187       0.974577430925775     
   8.01111644592489        5.34558203885314       0.933171054572348     
   4.09590336856164        1.30201796569214       0.694092126562982     
   3.69988128673753        5.29362731401362        4.76184401866775     
  0.158301529747169        1.58659253227180       0.682866660449933     
   7.90533131239927        5.44406563109006        4.65500208912062     
   4.27753495395312        1.43933839933238        4.71227927113753     
  0.185362204211100        1.49699951532641        4.57084894565088     
   5.98616739997821        7.20229542169685        2.74225496394826     
   2.03539275679287        7.21025538371103        2.76532959077722     
   5.94731289577144        3.36205473990405        2.84075342355799     
   2.08857646029605        3.26297633173753        2.78299518695426     
   6.13906057183947        7.15727687098616        6.54589916991893     
   2.03508099110297        7.16712007548092        6.64407098763299     
   6.02069323182930        3.33452783910382        6.63674849740635     
   2.05000017701859        3.41118749878891        6.56053522247210     
   5.87276166580024        6.97111174464707       0.701886498500683     
   6.35507643831405        5.36745517759988        2.92078054823096     
   4.06466453400561        7.09917568033279        2.84088116388775     
   2.09171052701254        7.59974407979754       0.708305070292944     
   1.80325518893262        5.31686136973776        2.47888088993968     
   7.92994664464331        7.54690652135421        2.53457597531807     
   5.90424229193435        3.65508043241243       0.883411505722601     
   5.53804708317164        1.44097602094990        2.73697955032451     
   3.94013336673279        3.66397044719248        2.96656980738416     
   2.46815790456745        3.11498510261482       0.756847305830442     
   2.25506073280750        1.39477809450116        3.06161245682410     
  0.139055499275391        2.94740989464202        2.43539781994534     
   6.41888935772778        7.56044191172121        4.65965645436960     
   6.02970459908556        5.23702569545334        6.08500160953048     
   3.96290547891250        7.38657110471396        6.50417449391713     
   1.87468635817573        6.90640748664944        4.65477987239562     
   2.19086523572650        5.28352974946503        6.93078983254624     
   8.01787908121072        7.03435687350910        6.85315334665174     
   6.41103305174651        2.93502228093724        4.70429191962338     
   6.09117014865617        1.44844273503355        6.97130339394811     
   4.16191598224313        3.31826968308624        5.97617591923104     
   1.69792438102834        3.68962204577073        4.69044248856122     
   1.93121285043641        1.38811825528806        6.32447583316454     
  0.102203483744974        3.45644142931414        6.87708699888760     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.794778945834     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252840411569903      -0.399054043786830      -0.378671950765212     
 -0.459541778746715       0.119827836402688      -0.860266090211124     
  0.100671920259269       0.312693474064541       0.670957735055643     
  0.895275757194661       0.375439565691454       0.136281426211061     
 -1.667560594986381E-002  -1.00649950208016      -0.955916541682718     
  0.373937999904807      -0.873267928329227       0.734883314652462     
 -0.608160025735437      -0.693663749611191      -0.218014833534290     
  3.825680316439940E-002 -5.294578867523111E-002  0.378148564288792     
   1.09701715620751        1.41256433934637      -0.552093255614040     
 -0.397460103046664       0.859629315570326      -0.883845270366558     
  0.748819196454960      -8.728761005419915E-002 -0.692744311044542     
 -0.472637912272365       0.692073185571513      -0.905605884224931     
 -0.729770023450127       0.274384938266048       0.958917649734946     
 -0.548901511640291       0.952771445262063      -0.714655372291269     
  0.943150561105674       0.302878697775553      -0.607191728824617     
  1.367506825726227E-002  -1.14774524298445        1.01647901869747     
 -0.341129969604320      -0.474747625450950       0.211491433003751     
 -0.307676323479222       -1.62859962003633      -0.107866091414184     
 -0.562078016031761       -1.54584534322837       6.575755706823377E-002
  0.641170907284438      -0.543557352571861       0.913381687907099     
  1.682040985809842E-002 -0.413848001914763      -0.475496233675178     
  0.900325578473177      -0.432660873202992       1.363685532272407E-002
 -0.575652794140565       5.113105748105452E-002 -0.531269094170530     
  0.316716330240012       0.754608250716720       -1.36857224595848     
   1.03396111241782       0.469781597711978       0.210264915187571     
  0.167400709453348      -4.014153860423759E-002 -0.323416435448727     
  0.233946879652370       0.234354820671365       0.530739991362279     
 -0.384076235117265        1.41891776896437       0.914514163362345     
 -0.844233040772072      -0.459040912760685       0.353726318556633     
 -0.612712285467311       0.269701045880986       0.634319645942308     
   1.03443617956112      -0.580588990646878      -0.385971510562304     
 -0.363468199354664       4.716379761308253E-002 -9.668058452290955E-002
  0.255498247614464      -0.311348246022388       0.210843829693142     
  0.630893876053067      -0.352664506877030      -3.537571530116201E-002
 -0.307181371420649       0.929132062716179      -0.351163293318458     
 -0.246808591747301       1.121630013232656E-002  0.265239915794150     
  -1.00730901412957       0.277931021974462        1.79264341473692     
 -9.609181381220866E-002  2.645709885750209E-002 -0.441484714741076     
 -0.223531835657988       0.879100065928296       0.308791710161950     
 -0.587803715049913       0.373435819274350       0.557764932328438     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.7347094823961       0.464933136727294       -15.8041658721046     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.27781497836071        18.9777409574265       -1.44767515463208     
**************************************************
     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
--------------------------------------------------
  4.691798096634231E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82521538142763      -5.114065512745738E-002  4.233356892503602E-002
  5.006703696227351E-002   7.90258308729215      -4.274241726621480E-002
 -4.073198164656611E-002 -4.436414344277059E-002   7.84007157370002     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.74866489927809        5.40927314538025       0.955359364720292     
   7.66129869028417        5.63904775509839       0.918797308898603     
   3.82704966900107        1.49979934237367        1.08483417346243     
   3.77956214912138        5.35137341504903        4.92660654856023     
   7.75197980391805        1.45621493273170       0.853624953154652     
   7.57064940672510        5.38277210368244        4.87233961404748     
   3.82054775899340        1.43046714123380        4.86771007473040     
   7.74016818251695        1.60574336038177        4.82078934796953     
   5.75582774174782        7.35078674314872        2.94323231097427     
   1.97208830245875        7.56021916484091        2.92029003640508     
   5.78733916861525        3.36918234928561        3.02071889834621     
   1.89568441166213        3.50185943290985        2.82200939962975     
   5.74032966905603        7.42095021953409        6.77249848395991     
   1.92515731155337        7.50783570059670        6.82980361015499     
   5.75408862287578        3.40861455762571        6.88079165343354     
   1.87205491621488        3.49152089783251        6.76952540606693     
   5.53138266607944        7.17329597676499       0.793127159200961     
   6.13628694126351        5.52670461085764        3.22025299394160     
   3.88067461467158        7.23092376581725        3.22707436277932     
   2.20966468537980        7.70861560313163        1.00276798368604     
   1.70200384427074        5.46553610442861        2.51075807858838     
   7.80516848593644        7.74598724443878        2.71018233583655     
   5.59006249837252        3.42116034836265       0.926998246018020     
   5.39524102693225        1.42897651144091        2.92779679195712     
   3.84336245014275        3.83059158504393        3.10444079150945     
   2.08727019996786        3.26240122770684       0.926595639278352     
   2.09510445106322        1.60420797977550        3.33976266965457     
   7.54494884151142        3.00457087785211        2.72855252399626     
   5.96843657141132        7.45693955542179        4.94433828464911     
   5.64355991560342        5.47576539143116        6.72793924841642     
   3.84617715261193        7.78050814507396        6.48686382554964     
   1.65933993951706        7.37821600365146        4.87585844128236     
   2.39210949523193        5.66627585525583        6.86560601458876     
   7.77708249625189        7.31366714358040        7.12352489457318     
   5.92677368186623        3.34321440869763        4.98735419644569     
   6.03249516843898        1.50663910721314        6.91988938710722     
   3.76964283405729        3.15393420040379        6.50469668256316     
   1.29944821568036        3.72702078141558        4.90069189977772     
   1.50383946172068        1.51389434065716        6.64316174234089     
   7.54468389758968        3.66501670289119        6.96414033708904     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.107463663910     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.557710567335297       0.136001159921914       8.895483948676629E-002
 -0.383154424117536      -0.462588682255000       9.624009033457169E-002
  0.858834370000147       0.168645186318453      -0.674557851603447     
  0.445464350448158       0.958216306641672       0.428458666315335     
 -0.290035582159087       0.544813953859609      -0.375627373231779     
  0.651074719193796        1.09255276854896        1.49709894986128     
  0.758448615413537      -9.629984803940835E-002  0.214780167937981     
 -0.220824697100722       -1.26317304937089       0.420887324216943     
  0.608911454621384        1.39031755883467       0.148555506169040     
  -1.17126126998035      -0.947324706663624       0.686849536799635     
  -1.17348405427381       0.775152107831218      -0.786627580819329     
 -0.874118109973924       0.579355184678274        1.14063400536777     
  0.221845280302348       0.555523462960909       7.852781624613350E-002
 -1.345217636161021E-002  0.554938601137258       -1.21451029141937     
  -1.10487911717992       0.274034398572093      -0.285653491561393     
  -1.03123120220220      -0.879394384611892       0.219098406878186     
  2.782542975750664E-002  0.464990203707405        2.31098068255276     
 -0.650065421136312       -1.55880516392446       -1.83229155385849     
 -0.272243528058830      -0.745039268171225      -0.424283515491847     
 -2.469435824775914E-002  3.316731720143270E-002 -0.279660625932325     
 -0.295556076516808      -0.199744865160618      -4.042358213116978E-002
 -0.308280297213308      -0.217398887627298      -0.436402327758193     
 -0.774432225963208       0.620838291659173        1.31560576083099     
 -0.126797277631796       9.430323015106065E-002 -0.242807303663874     
 -0.606633725783047      -0.353318031647882      -0.190674381545596     
  0.227822509383368       0.162975825554561      -0.455599935672730     
 -0.128945891438514       0.324643999493521       -1.13090381440824     
   2.32967081565284       0.290953324778693       8.502419343837522E-002
  0.586350687609334       0.672479574355063       -1.19820531760502     
 -0.647417988922756      -0.947491117424004      -0.463185158604419     
 -0.499452961862792      -0.243618330048281        1.00136641988257     
 -0.157951136237838      -0.630266788881970      -0.710264055214729     
 -0.758050145819453       -2.28735339600421       0.640736584029769     
  0.119959749733309       -1.09027121440969       0.449610252366770     
 -0.137517121726262       0.202639724197946       -1.95682997371407     
 -0.164603930316293      -0.856191953914400       0.528658901890085     
 -0.503290411945788       0.861847290960443       0.626321044670058     
   1.87377849172475       6.895560751342576E-003 -0.695984385809695     
  0.223927445165776        1.14790455445742       0.281937571004496     
   2.83133164365490       0.859873421493552        1.13763703231024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9801645613364       -13.1905415893681       -30.0949328362720     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.64509361064519        5.43359952231237        6.35835643175527     
**************************************************
     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
--------------------------------------------------
  4.738724952622910E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82567461721436      -3.683532394451455E-002  3.674891103983469E-002
  5.016499299616582E-002   7.89386863668014      -7.238067136780149E-002
 -4.095160000380670E-002 -4.460334565951449E-002   7.88234360589430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.75673482656143        5.39304212193719        1.01288578607344     
   7.64757360173862        5.66253396861009       0.905459168994485     
   3.79971293126859        1.39695311366908        1.07178839814939     
   3.77590543641259        5.40210331048260        5.08744184143733     
   7.68474606324838        1.54392534004395       0.865954554591806     
   7.64167034323956        5.46594055431552        5.00949573656466     
   3.86573034070480        1.47841552400921        4.83478913652066     
   7.72700329764734        1.56590344315197        4.84184989502951     
   5.86687921268468        7.48495443769617        2.87249251446543     
   1.94088192082145        7.40688795401273        2.87926941955318     
   5.80688781412229        3.40629542805995        2.77313143514378     
   1.76677274944216        3.58253765551288        2.92203045823928     
   5.80299574150922        7.47105469907384        6.71102990418868     
   1.91588241707963        7.53731915566875        6.77536072145733     
   5.63239677744671        3.42912744055860        6.80187931929370     
   1.71461911631326        3.46957822579399        6.78882034627589     
   5.51271946885452        7.29484440023821        1.00457069151430     
   6.08899182973206        5.30331577788317        2.66090697973404     
   3.80531325215666        7.25570863046667        3.13672990988188     
   2.24204925992876        7.59380806972222       0.837342151580489     
   1.69483396358585        5.57543591836910        2.53843074145242     
   7.77094751791808        7.67953092925163        2.62664332503280     
   5.51452435799899        3.36144007917102       0.926868914137454     
   5.49883639194623        1.41451143015320        2.76447259081626     
   3.79510301099293        3.78593116745303        3.09914260535099     
   2.01507536458782        3.03218014953491       0.881390224934467     
   2.04680460062764        1.49578278341578        3.18127393346571     
   7.80318087518878        3.29340169679495        2.80565824611919     
   6.02783183809689        7.67134038132860        4.76321574683264     
   5.46722493007098        5.35649461875336        6.65012715188486     
   3.81135012250472        7.63663934034725        6.56942865511588     
   1.52409899350956        7.14445204991928        4.87251152462683     
   2.08651876329871        5.25532775468891        7.13558800642405     
   7.78173656013933        7.16596094473714        7.15874696717427     
   5.96026601031874        3.19713909804538        4.80221803919844     
   5.97373875003583        1.40948100063466        6.97152392499146     
   3.73156153844952        3.30207560087913        6.50306884064378     
   1.76499666107213        3.98589819171074        4.84570457069824     
   1.40543116670696        1.61949134077292        6.60590218783915     
  1.655778672669190E-002   3.93813480995003        7.18851555830368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.853867205864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.117668749372286      -0.109614385148127       0.747717550100098     
  0.612771260009486       -1.02227902959777        1.50684764806550     
 -3.623489311365479E-002  0.710715400345599      -0.168010562530161     
  -1.38332463807802      -0.222962386270605       -1.35274250265872     
  0.884863141663400       0.428053401765394       0.353653728013344     
  0.523201491153043      -0.411344361297713      -0.594761325113236     
 -1.832359046386088E-002  0.429794167226314      -0.582400698290271     
  0.255325909575631      -0.367589584451018      -0.872674648583049     
 -0.567022509726323       -1.76993657402552      -0.406666993189644     
  -1.28648210051059       0.716832118587802       0.148639857699394     
 -0.587636478240990       0.519224475373265        1.58984542586870     
   1.88133238018066      -0.398235014313765      -0.738342701538911     
 -0.822036907943381       -1.15665500451094       0.863116608498717     
 -0.729412156079327       -1.17364534297868       0.569411265048633     
  0.702309300087473      -0.841684455046210       0.874433158784003     
   2.43286139476573       0.183911846994432        1.02782200882817     
  0.210738689725256      -5.062737505169949E-002  -1.77869849979431     
 -0.233129263057367        1.22251763726585        1.27507015333835     
   1.00617736329483      -0.480063747484931       0.407087144318221     
 -0.551972786956297       0.160228271239424       9.312006481085805E-002
 -0.104589652757664       -1.30462722935288      -0.386560278369139     
 -6.634026577525357E-002  0.460871517565128      -0.228951045988092     
  7.734499625904845E-002  0.263950303659204       -1.45852718795765     
  8.911471241709538E-002   1.39912493311019       0.284576982857560     
  0.159845310099891      -0.206013502186378      -0.254466874047471     
  0.116515613823004       0.153757903827793       0.546463729214793     
  0.215794443484896       0.509718375629037       0.679232797206350     
  -1.51076091256966      -0.791024086444766      -0.348837336590625     
  0.250166787688737      -0.661026060845281        1.12044665487876     
  0.951100334830862        1.03938795719105       0.179675896550136     
  0.411384088395441       0.446046042105523      -0.547769785208280     
  0.360534693593487       0.448185957670856      -0.141844935068339     
  0.886380293008530        2.47637152319581      -0.132382980863383     
 -0.612405302055078       0.877008682128563       -1.23186949301921     
  0.156839542763228       0.623515066166901       0.707652647187096     
  0.181034395795294        1.35425542830506       2.031678678001680E-002
  0.407130419919419      -0.913850725959080      -8.377562754913375E-003
  -1.21382102986512      -0.141449893037647      -2.352109599390981E-002
  0.106303581470017       -1.52712858936164      -0.600637685055215     
  -3.27220194391418      -0.881170160340252       -1.13952004800934     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.2504366725777       -10.4331239765921       -39.0073089702824     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.10983042385961        8.79405567887007        8.22587456860646     
**************************************************
     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
--------------------------------------------------
  4.738724952622910E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00060770187000      -7.153602923356533E-002  0.112579922534198     
  4.821797330075557E-002   7.75853472585038       0.139529302964068     
 -4.063631123551292E-002 -4.425994188742666E-002   7.82165698054688     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.83458610809072        5.37026964237545        1.27044335736255     
   7.79792855495677        5.32350002464715        1.38515843269974     
   3.91115025365510        1.66023621951568       0.792036472978607     
   3.62479924064291        5.47964159219664        5.07705087476755     
  2.788326472048012E-002   1.48993478091060       0.806110930591609     
   7.59633591429631        5.30912690366801        5.21304063736560     
   3.94407670928493        1.56799747572280        4.96876546341174     
   7.91426425139238        1.41981231240010        4.83274977154419     
   5.85836484377148        7.34730644603621        3.22080314454474     
   1.92646913453449        7.37310191201022        3.12665492127477     
   5.91245870029118        3.40081658344185        3.06946042876725     
   1.95233503361020        3.55585329656529        3.06540334159305     
   5.79324614324238        7.23488244635601        7.19500098242828     
   1.76068912217757        7.28026933776489        7.09961573828689     
   5.83777990313415        3.41758101622030        7.00218263807465     
   1.73774049958460        3.65481203635749        7.06847034049582     
   5.68666431010608        6.83214429737309        1.33100886895982     
   6.25309696756569        5.41293994256999        3.43380305962392     
   3.91801022765204        6.99496091536026        3.18961465470515     
   2.17256188711284        7.54692365246434        1.21935070214531     
   1.52424787565749        5.44793917937447        3.11374796917535     
   7.99531565625420        7.49337047998853        2.89121313728553     
   5.50637074878015        3.77065051442726        1.29193289606048     
   5.49918416423534        1.57168942547004        2.82888658068666     
   3.90849268511336        3.73987258298041        3.34792788397903     
   2.06048448555655        3.46808037083459        1.27438418388771     
   2.15542421761600        1.44233349868698        3.27552026534182     
   7.88653846544068        3.22784401302813        2.78529356748413     
   6.17170417457148      -5.453023044925689E-002   5.01133868903500     
   5.42510810908836        5.30997808656404        6.74625064537709     
   3.79014399980950        7.60382069478703        6.82843166695645     
   1.47625526795904        7.15611823941156        5.21313886180948     
   2.19223571971269        5.42694956869562        7.16450054633029     
   7.80338993540632        6.73240498183976        7.32505715305599     
   6.15144018112545        3.07219543900815        4.93868136117424     
   5.93172337950815        1.56077941705928        7.46509160064718     
   3.54013045769376        3.17585107114942        6.70849264730434     
   1.74008411257988        3.83098671008810        5.07687962369088     
   1.37086102991807        1.72744868622420        6.75444393333163     
   7.66218765009199        3.59938676234122        7.29669325547960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.612610923286     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.370472570626473       0.495180825861920       6.643407989787056E-002
 -0.214191981609931      -0.112957051909006       0.993014859486626     
 -0.711796883501068      -0.512187842245334        1.73607364710524     
 -0.406819334277135      -0.706527441366426       0.210092080750136     
 -0.387428608171151       0.424653480156804        1.21207295336708     
   1.70281909487076       3.311715566054940E-002  0.186295345908396     
 -8.968701278212231E-002  0.485589044284614       -1.04734100879925     
   1.12940564702892       0.846191381333413      -0.172802696462804     
  0.402122741199068      -0.260920894005952       -1.04346504703661     
 -0.365105265204137      -0.850555694220982      -0.257361364484236     
 -0.564066952087666       0.249845562139493       0.388186660764862     
 -0.834346314552857      -0.620145637703327        2.33332288364924     
  0.270260600387253      -0.101474444670945      -5.746408477499310E-002
  0.175314168684214       0.311626082939705      -0.700518729084710     
 -0.657254816268362       0.731097990056329      -1.417950150431941E-002
 -0.374352250101286       -1.75031797197851       -1.69157151595240     
  0.369289724450109        1.25675466733772       -1.65735613539929     
 -0.669573661694999      -0.190271859326896      -0.175500767988756     
  9.805293057022177E-002  6.308625891711254E-002   1.31408897365224     
 -0.194117491606699       0.201398392517137      -0.802541545987584     
  0.445231817535602       0.479579927578812      -0.854290739665779     
  -1.30443873683505       0.919727720256101       0.124664539743589     
  0.263645829541355      -2.733391577496103E-002  -2.11312277914133     
  0.108418054412212       -1.26051132224414      -0.287674571526304     
 -0.546727084679077       0.272196599286796       0.315538927508726     
  0.316160678884312      -0.426545622685479       -2.78460343405506     
  0.108170014294372        1.31516091077217       0.475106202523760     
  0.162333448725458      -0.836360252876054       0.359263395295052     
  -1.32014257849563      -0.873016881341354       0.671897854601608     
  0.394497677218054       1.316150964073770E-003 -0.303546485302888     
  0.658767075931218       0.370823094221295       0.207945725969252     
  0.611810872138898       0.354680419325808      -0.763874386462771     
 -3.699420517779143E-002  0.710185207171731        1.03732993940331     
 -0.549093852721900        1.30881393692116       0.363367363072865     
 -0.105234228557471       0.219780281831547        1.97967160528508     
 -5.351076830595188E-002  -1.20710901278888      -0.458435578733425     
   2.70527835776273      -0.439782175002578       0.580680308083799     
  -1.03411203787831      -0.152598356428329      -0.203741398188741     
 -4.313308970938044E-002  -1.71447150992409       0.542783675460849     
  0.909775573686950       0.985180660687135       0.293047384948217     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.7628350630220       -7.11409727086219       -15.9842952438107     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.58930656110340       -15.9477004348029       -9.78813811367040     
**************************************************
     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
--------------------------------------------------
  4.738724952622910E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81873195701714       0.135317244558758      -0.306542211235027     
  4.906721950178498E-002   7.70870705182451      -8.597760580015046E-002
 -4.080840241895770E-002 -4.444737882604251E-002   7.85478100596198     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.62188523818311        5.56418882756716       0.986854807658938     
   7.29731786328382        5.41006251216587       0.645087298714125     
   3.75519285817458        1.61573823293546       0.807485359111292     
   3.64733434589610        5.36955863837401        4.84960560966108     
   7.75470426601918        1.71993616690540       0.665040783910123     
   7.58859747634846        5.55949696009899        4.88240037264175     
   3.87834825401296        1.50921044339304        4.58162802603569     
   7.55731927766377        1.88015656537914        4.49068329689513     
   5.79261460058052        7.45578977565790        2.78606783781122     
   1.73826604319962        7.46238122996445        2.94636338422395     
   5.70810974453472        3.57105879909131        2.89589895195711     
   1.73162627498788        3.58852096771145        2.91563169829176     
   5.58424221506598        7.39063544251163        6.72027551449833     
   1.72862176321125        7.35770128484880        6.87744928385370     
   5.50824357550749        3.37066073855542        6.69529062360404     
   1.65906205169535        3.41662047466799        6.81305783950150     
   5.51187540491968        7.05157746198362       0.806918613802857     
   6.05460923487951        5.35291920939459        3.13448811175369     
   3.67816626758361        7.11106145450955        3.07623194727347     
   1.94502084765552       4.432939483997016E-002   1.15459968097173     
   1.38420827156330        5.46023565748259        2.60591354017068     
   7.60209315711292       0.332184505667818        2.49675915476075     
   5.29466127282463        3.77744632669559       0.725233367135860     
   5.43697982072841        1.66981150930856        2.55031590811070     
   3.59257292644868        3.72417168524467        3.04211625399431     
   1.91224850320950        3.48873326725325       0.978752447769908     
   2.12307685213297        1.69775308461835        3.15123494265304     
   7.57048179878582        3.36883550096235        2.22587572750344     
   5.92839202886069        7.76293009980718        4.68588742372027     
   5.42856409636192        5.52374732104991        6.46743184755819     
   3.69795639204404        7.48225014462047        6.74340478665616     
   1.43718436962991        6.99545393676311        4.85626705610561     
   2.07062508222949        5.42561537136472        6.93924494768408     
   7.52783122086885        7.04701066576529        6.77326387711499     
   5.76582727052995        3.13432701052521        4.87866700468965     
   5.63048070491214        1.44473334737998        7.12806746819367     
   3.56626413939320        3.20829497651256        6.42825212789637     
   1.25234203043374        3.79138314970298        4.82885645056067     
   1.46716420480158        1.57272922492244        6.77168543549401     
   7.62119333702079        3.59030082950301        6.84650085906837     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.901012477239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07199455966752      -0.643784476424188      -0.128119071034689     
   1.16370599145740      -0.140728708229813        1.06298224357747     
 -0.474741401003949       0.739826952788984       0.105615525503813     
 -0.890200296127318       0.265708975253837       0.646956113781369     
  6.323905704185294E-002 -0.254222794487591      -0.869194695382392     
 -0.523192516046250       0.678320846098881      -4.609223249534496E-002
 -0.513865799902071      -4.934442853264105E-003   1.13794774401110     
   1.93959371742506       -1.14946342481865       0.123200724962700     
 -0.195429829443172      -0.157977855902977      -0.805095597996457     
 -0.630588325546810       -1.22556879728731      -0.126590230469714     
  -1.09334838588507      -0.539562987240002       -2.25089998376244     
  -1.26118925967711      -0.208243901312319      -0.794643573096198     
  0.767544647119847      -0.890642402959224      -0.714586066957684     
 -0.295858132473643      -0.355631797411164      -0.550567333659103     
  7.065253960680692E-002  0.843088272326515        1.39609411390349     
   1.26732929882960       0.929614362270394       0.422244027170389     
 -7.131439717551745E-002  0.142241208291689        1.55964416725653     
 -0.940223148861377        1.44851314290603      -0.525847436969680     
   1.10308809907314      -0.386643135650729       0.191472827875348     
  0.102157878697004      -0.562314646622963       -1.42762810965344     
  0.240365624579433       0.966264133061058      -3.763841361358608E-002
 -0.179824899621070       -1.14468270133058        1.11569836802491     
  0.313734624613499       0.440565395681067       0.624010457078461     
 -0.417258391147174      -0.128803596157406       0.366116265762415     
   2.45172983452050       0.822488596822935       0.854202937037732     
  0.583853433965228      -0.828974999214571      -0.845752564230830     
 -0.954553692912181      -0.588502412566904       0.152210635627292     
 -0.186154055987742       5.999045387892372E-002   1.62598239556875     
 -0.228548813816891      -0.245115818263294      -0.296234199155362     
  3.073923117622067E-002  -1.71469469102069      -0.634379338744053     
  -1.00948638874418       0.570596476921400      -0.650939262224945     
  0.903466940809451        1.33352180069050       0.287115750014337     
 -0.653057361229062      -0.252123058214344       5.996488683616040E-002
  0.869170968568335       0.807886600390217       0.744811101263801     
 -0.233822070936702       0.740169929188532       -1.49644469010596     
  0.440484974202772        2.15404595026312      -0.115420024655583     
  0.662818234136797      -0.174348504912746      -0.125432285905157     
  0.896304850568502       -1.02221049468031       0.297150799027018     
 -3.216394439926327E-002  -1.23245911190317      -0.320199282728554     
  -2.02569308378864       0.898164421983759      -1.215233990579245E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.8122047248712        35.1202686162911        10.8474433484046     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.3744955117804        16.3645116236925        24.5114825700515     
**************************************************
     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
--------------------------------------------------
  4.738724952622910E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80456028953912       6.944760881253530E-002  7.047386478440124E-002
  4.818213428643306E-002   7.75143146415747       0.137791657584722     
 -4.197909968716620E-002 -4.572246978490157E-002   8.08011623402514     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.43397997085944        5.37194765210664        1.55210587958430     
   7.45037676595263        5.59466149100043        1.47739935643252     
   3.73727786515907        1.48038064463873       0.870684194485271     
   3.54503436574034        5.41373523764429        5.50080093055010     
   7.74335288926421        1.65231306993532        1.09781471949047     
   7.54042565160887        5.53623732813682        5.31196781967548     
   3.73298617369153        1.62354404372476        5.16789717152662     
   7.76199378046163        1.51326382612762        5.07985283862985     
   5.59698820179908        7.47713297705791        3.21189794811112     
   1.64387342282571        7.29368142338619        3.07309906475401     
   5.59605889723980        3.50799414760508        3.29444778335627     
   1.68098367064781        3.36309436404556        3.32537293278183     
   5.68207310341078        7.46169302853955        7.51455063081871     
   1.75671939073288        7.34927951342820        7.35281293812013     
   5.70245906420308        3.62955494833314        7.20839553864236     
   1.70248000293193        3.61164948080391        7.31191278102129     
   5.33859044670009        7.21946617793860        1.36097952860486     
   5.80590047840184        5.50024400235072        3.49976996701989     
   3.64680213655448        6.98315407191703        3.60412332098170     
   1.94787570514416        7.65299019638908        1.20711629478010     
   1.38705280531012        5.32189637681983        2.83847334402195     
   7.55152924797546        7.71878473243394        2.64925652639753     
   5.65143863820080        3.87966130205404        1.17742742391022     
   5.12546846786240        1.61830664733403        2.93274986211001     
   3.58772380725893        3.77208723283301        3.50924066372946     
   1.71316074795685        3.44439646520823        1.21914461547825     
   1.94627519026516        1.51681397779355        3.54759350704997     
   7.70879259347606        2.91671507787160        3.14564036825772     
   5.96745591616170        7.57571808372723        5.18995744809273     
   5.43223283473852        5.58042148153019        6.96819005136495     
   3.69309228035200       4.392478160251394E-002   6.82169738163064     
   1.29341918794982        7.11334369646145        5.14464538396629     
   2.29654195511787        5.38793004118970        7.46044670500531     
   7.62635982119820        7.10652941369594        7.66826588308260     
   5.58711924515721        3.29858112407676        5.27287295187222     
   5.85486500932559        1.56508775619667        7.46316186290291     
   3.57555900920161        3.13354978409770        7.07910055324324     
   1.53744363365982        3.63116623565117        5.22072859459712     
   1.56574709813235        1.63342362990038        7.05553066044989     
   7.60804715593939        3.92352811392242        7.23594599097789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.343832246181     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.86365320714489      -0.740215272110958      -0.112422295351381     
  -1.19915876154371       -1.16721032494855       -1.42965006822048     
  0.234238352579964        1.15689804249631       0.231939516483838     
   1.04885048552851       4.094615391603531E-002  -1.37090260510514     
 -0.192466600141877        1.54280552968848       -1.07609201270817     
  -1.30648670714358      -0.536008261303523       0.335574487332786     
  0.366776129871948       0.112279580298879      -0.720105854232263     
 -0.721041540665575       0.461330845924205       0.988235132083554     
 -0.407244710629473      -0.723160811746190        1.73323867311728     
   1.20224724422881        1.03759000400701        2.56912252768500     
 -0.374136707153154      -9.488725154973006E-002 -0.406725542802745     
   1.08258456748532        1.19309062025491       -1.21242856336702     
  0.157246209892076       -1.08587741325572       -2.20835823490529     
 -0.283748260269696       0.914387758541547       -1.13329871991653     
 -0.548672128424099      -0.573764962280041       0.594983763390182     
 -0.640188636501695       -2.06320568321576      -0.455302116778109     
 -0.891017534319014      -8.784034062955279E-002  -1.43572382153014     
   1.25098641854245      -0.806788520120188      -0.394426044438641     
  -1.00030591683348       0.159517659075603      -0.721892702491163     
   1.08834922432474      -0.477516445559327      -0.106919204256363     
  4.533475243673315E-002   1.31681814417776        1.17271615585134     
 -6.822945985758899E-002 -0.759173171187616        1.81308259119210     
 -0.514092932318428      -0.186894627308504       0.365051729624914     
  0.583308678771670       0.239166785689151      -4.054174171379178E-002
  0.279618464957934       0.488685823125668      -0.526780364911276     
  0.761716704138042      -0.716154446980335      -0.416319789168662     
  4.917313578071120E-002  -1.42884303621802      -0.593912488180963     
  -2.45621510546423        1.09996493458764       0.303432893171535     
  0.493662607447224       0.901884556441006      -7.509061490219905E-003
  0.121779765205050      -0.407943452427951       0.313222111253309     
 -0.739120591379237       -1.30501346600644        1.37184600446329     
  0.676345911228034       0.101558120646767       0.407797829648393     
 -0.809328023160182        1.84237486204129       0.574337993644407     
  0.251452078783294       0.132536648055167       4.992504926806911E-002
  0.623138732926523       1.574228508999976E-003 -0.403955112102246     
  3.761267840642974E-002  0.655956589433664       0.390136756596173     
   1.20592477282099       0.571293711735124       0.706208881878141     
 -1.822657869585708E-002  0.559183117657329       0.113924674189981     
  -1.01813790514138       -1.55589877156149       9.953071886896908E-002
 -0.241141771632811       0.187133535376445       0.638854965796750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4369033589941       -11.6231002319833       -36.4499224182749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.82510132447203       -14.3705093997235       -9.63675791906702     
**************************************************
     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
--------------------------------------------------
  4.738724952622910E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78551256045655       1.567481516115160E-002  0.133773010846003     
  4.789938144127415E-002   7.74220191128490       0.181309266921271     
 -4.201459605574735E-002 -4.576113144395688E-002   8.08694855739873     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.46925822277340        5.34703380342870        1.62870811464983     
   7.42952706785142        5.52985796405507        1.56402254474065     
   3.76788414149242        1.43911615851526       0.881034479463466     
   3.53390278564003        5.39260974351859        5.58785079543199     
   7.67711043940994        1.61395630545980        1.16708928801895     
   7.45464440494520        5.44913907795656        5.40758551037107     
   3.74868812294447        1.64756539171249        5.23459631090831     
   7.75846632733116        1.43117905123624        5.21176023359709     
   5.61172921403771        7.41307610838659        3.37073234193022     
   1.69165360533600        7.25841366362586        3.22184432277572     
   5.66786329868285        3.35388460555253        3.39010843804580     
   1.69964407736371        3.34952063498669        3.27370674596069     
   5.62422277640600        7.41334274982756        7.59994154928976     
   1.79484689794142        7.40129880518406        7.34894884948570     
   5.67918623444469        3.57473764783632        7.32076338450244     
   1.65426315036672        3.58411586196850        7.29837883904600     
   5.13661823319773        7.20253961921397        1.34768708307867     
   5.84689700253041        5.43322457371992        3.60256473715199     
   3.34975353187563        6.85183194871764        3.57994279864299     
   2.02430003141483        7.62867050479413        1.15951859254243     
   1.41845671740910        5.38305281027689        2.84444047201089     
   7.51432224772605        7.59222185048027        2.86115589047776     
   5.66269957322875        3.74309607325653        1.41634922291795     
   5.17466615139520        1.56377927083518        2.96086290689511     
   3.50218008407595        3.75750399715313        3.67004502221254     
   1.81832442682384        3.20976233937855        1.19925625997153     
   2.02926710843336        1.36594626840740        3.39618918204033     
   7.51804217243258        2.90549905816530        3.31294138566419     
   5.91342719969991        7.69390421320513        5.35063712129146     
   5.42438687748522        5.56258557064163        7.05567083363649     
   3.72835437443446        7.70436372845299        7.11336433505960     
   1.33630889581658        7.19395436130005        5.19952217371880     
   2.19201580581939        5.53818663634436        7.66750330275695     
   7.59779836898757        7.10525989733361        7.74483732071563     
   5.70482474512362        3.21435421112292        5.27248517380205     
   5.87741441273090        1.53680349056221        7.58599046145067     
   3.78744926799066        3.28404474639601        7.25864284975002     
   1.55716025996103        3.61697700311723        5.20322494518934     
   1.41321452422089        1.56458930927606        6.96502597579582     
   7.58280399548739        3.86645327370176        7.29133121770001     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.950770221549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.20616612911662      -0.556542128801895      -0.564136530544318     
 -0.751671864103320      -0.339142867028659       -1.28718954710339     
 -0.437054309621001        1.29701407899470        1.32045026539137     
  0.279562563900872       0.206585686200997      -0.689777343228384     
  0.382237615863014       0.265604203562924       2.703308187488982E-002
 -0.261820174389315       0.194878781204163       0.229489943538753     
  0.224930805752243       2.101949880050163E-002 -0.861917604938122     
 -0.739654196063497       0.708407101051308       0.283350852569701     
 -0.529265311910532      -2.303592639344561E-002  0.114887330874822     
  -1.82033410624483        1.81998084654230      -0.104750449706284     
  -1.08021600808408       0.876641221386436       -1.03792770400728     
 -2.916666587970110E-002  3.606336858813329E-002 -0.386387672324122     
  0.926472529595707      -0.978284240768074       -2.10888806861708     
  -1.01894316225100      -0.264033080371898      -0.140217602968972     
 -6.183676231072822E-002 -0.481136329204911       0.406675857500773     
  0.631447613654087      -0.585957495814540      -5.657904436208260E-002
  0.661913530785742      -0.611774444562614       0.698688055764079     
  0.442184904554221       0.197777543837531      -7.047339307124945E-002
   3.80417796022560      -0.517957655443695       0.704567903502651     
  5.775466639325480E-002 -2.912182622897629E-002  0.805258099111056     
 -0.662730252334506      -0.870172622435218       0.730093297044395     
 -1.082220811758240E-002 -0.145257720542387       0.611974781606483     
 -0.184582092189618       0.354955081159199      -0.690659512409124     
 -5.515122692400273E-002 -0.922997695481682       0.266248483787434     
   1.37456188857504      -1.417621597967409E-002 -0.760683915715971     
 -9.576929856616620E-002  0.172619776015979      -4.895196374434509E-002
 -0.481094144359319        1.26867265201768       0.306519185543610     
  0.853353410115867       0.489083830624140      -0.577979326848571     
 -0.146906012817614      -0.192823123808483      -0.419481745804329     
  0.218041862893486      -0.905336760322403       7.546013256871598E-002
 -0.530864981391740       0.111327702258040      -0.275606641873310     
  0.142515459095591       -1.15830718248230        1.04695475731747     
 -0.672420722974922       -1.48760914158245      -0.806130306350641     
 -0.265511317887408      -0.142084457599499       0.272667174581751     
 -0.163865790994283       0.150656474816313        1.13522869476142     
 -0.220249405582650       0.905316686377639      -9.275056730929293E-003
  -1.12643563890641      -0.252099239598677      -0.398618005468058     
 -0.159221086822526       0.661312889153835       0.795667017090638     
  0.487222366518651       0.659569089442895       0.357154086281481     
 -0.199414089547723       8.804586389836112E-002   1.10103891340554     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.42311287484821       -10.5264177814656       -45.6874753212376     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.60881049352693       -16.6464783871094       -8.16281749669988     
**************************************************
     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
--------------------------------------------------
  4.938400225794079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74723879047368      -7.449681330169274E-002  0.215913907524900     
  4.754523782492857E-002   7.71591418645379       0.217809810325283     
 -4.182186917069159E-002 -4.555121867201779E-002   8.04985258239239     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.57488230436343        5.27264101404478        1.68601683009785     
   7.35463107500310        5.39436949795169        1.56473253014443     
   3.76859436703002        1.42797006331949       0.965437962035630     
   3.50933785220831        5.35583438115968        5.62733117150159     
   7.58066159794359        1.56151197069630        1.26923443161000     
   7.31634370759580        5.29007132782665        5.51368912349032     
   3.79972179540343        1.67603425151427        5.25141709016840     
   7.67985855746289        1.33275928975671        5.38205627987126     
   5.52953524455777        7.22824310884188        3.55210121645546     
   1.71452533558165        7.28324031318832        3.42060675254895     
   5.60408666305003        3.26131600952235        3.40274884024687     
   1.72744784177089        3.32614365963489        3.12454943908951     
   5.61151435518675        7.20700880850068        7.39454507998835     
   1.68291815662421        7.30240712021697        7.33466661846305     
   5.63987146707369        3.43909203977501        7.47854512182576     
   1.65510699065778        3.42694780386447        7.22544605537448     
   5.26926920023813        6.88055384986562        1.44826772468932     
   5.99996634875274        5.27988045591091        3.66273657557096     
   3.88062120180504        6.75657449522850        3.76252446661269     
   2.05658207375746        7.46282813033093        1.43959949514696     
   1.36596332051822        5.19336440964593        3.11618233681656     
   7.57449323839692        7.42801759003628        3.44951916459820     
   5.53767688426549        3.65032565242283        1.43296231757423     
   5.25308311904306        1.38393695981179        3.07753924217859     
   3.78381851998647        3.63136940966421        3.59903792012507     
   1.92512569862260        2.96109271490700        1.17982989514315     
   2.02527265957048        1.50577256854296        3.38542747901706     
   7.69088477204801        3.07575942100568        3.25981546316458     
   5.70329232951555      -1.764892173036850E-003   5.37271468840733     
   5.39043830297666        5.36399003060240        7.15880642586805     
   3.67253447365765        7.59733527549449        7.06357555404843     
   1.50799311796727        6.92777023709203        5.47420796488249     
   1.77775748521400        5.29841825530192        7.57824935531101     
   7.44344104656036        7.06911319557920        7.86509215137765     
   5.86725107715694        3.06333441245746        5.52309453843499     
   5.84145052620669        1.50655544886436        7.71162847506715     
   3.52610963890957        3.28911247287127        7.20392052120042     
   1.55334000917790        3.81055553962114        5.35744073853621     
   1.43298982743064        1.55769709832314        6.98734563796651     
   7.52088905618859        3.73083242203809        7.79570253329190     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.004399381993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.285000605788115       4.909466539966846E-002 -0.928308217570356     
  0.651526972582735       2.656401886397178E-002  4.565682574100837E-002
 -0.483328736747806      -0.326629093405278       0.793479215185456     
 -0.749103179880091      -0.291036037035636       0.204866743400252     
  0.664162327927824      -0.509316346974395       0.435007033103239     
   1.59532990413409      -0.472492483084920       0.174815655983484     
 -9.220592114125220E-002 -0.360125027241242      -8.099883468346514E-002
 -0.567596408620496       0.946342742318721      -0.674015558187473     
   2.62730087195396       0.633130689430215      -0.231673446612391     
  0.703007338909122      -0.498146474002342      -0.344666700836321     
   1.57163144239654        1.09352035916969       0.214053442753748     
  0.769717352398888       0.762818061023528        1.19464195134075     
 -0.899205988474798        1.28622397180636        2.01249523594428     
  6.466452391348311E-002  -1.21531873415797        1.63294723116120     
 -0.459434139138781      -9.486069607254681E-002 -0.167776304258917     
 -0.615992753058758       0.812946476090936        1.11239672745020     
  0.225404816411533       0.428175122801264      -0.190164430999078     
 -0.357771141554358      -0.402865807275740      -1.348965185306035E-002
  -3.62262981896667       0.162632969525131      -0.289869923055540     
 -0.132548356501479      -9.587607500847151E-002 -0.233541423358293     
   1.07985391692420        1.56430062409737      -0.565860619198839     
 -0.390513971092662       0.717932267006717      -0.292058309877868     
 -0.637425094591690      -0.126961722083898       0.121454658274263     
  0.123008982654586       0.154126049066105      -0.439326249534791     
  -1.14179310731275       0.264410709459544      -7.101319304252585E-002
  0.145736317418810       0.525468614215880       0.398753234229519     
  0.182140775001393       -1.35143867159033        1.23732427681274     
  -2.87953738720263      -0.982393634800735      -0.274239998934758     
  0.712962981506579      -0.517673829794068       -1.06993292680462     
  0.160828512893867      -0.856609893782451      -0.332581168768337     
 -0.411506397565637      -0.345692409178113       0.571817224756054     
 -0.370373687623088       0.850439504245978       -1.60118149546186     
   1.08289174383116        1.52963371010849       0.664455609591469     
  0.930745234534083       0.161352392551225      -0.223415890011643     
 -3.044350463317620E-002  0.129608770121865      -0.852505819353678     
 -0.528273166237113      -0.163821857807457      -8.467734878555472E-002
   2.08277070616017      -0.811241725432650      -0.455171786170183     
 -0.192722395901790      -0.742134802535721      -0.732133157554611     
  7.462180287524650E-002  -1.31646527865179      -0.152029426572444     
 -0.600233482432066      -0.607370593400968      -0.508382263785404     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.5861910185131       -1.85547607245831       -32.6856095487435     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8265785511764       -15.3214344937438       -15.6960222699638     
**************************************************
     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
--------------------------------------------------
  4.938400225794079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86919203523610      -0.157132468485350      -3.722546919037373E-002
  4.943149963301009E-002   7.83730772673482       6.334699160562007E-004
 -4.041908778938743E-002 -4.402334814118822E-002   7.77984591963889     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.62919859541610        5.50730039850339        1.16108446188180     
   7.65441951961163        5.15554590456742        1.20083567304766     
   3.76128524565874        1.50364132658487        1.15720053485139     
   3.50636251329340        5.36460982076738        5.03919516924778     
   7.70008925737370        1.21494727047329        1.11080942407534     
   7.51453384906188        5.34739617527655        5.00682145519209     
   3.82436361512848        1.23225379405598        4.92716551219759     
   7.73543552867622        1.29038304995080        5.06351111915516     
   5.62218415546799        7.20344127982255        3.06703658301697     
   1.75454002378562        7.36111040451942        3.09008228366367     
   5.62337173862806        3.41694225658253        3.12471996375126     
   1.73225274542758        3.39558601586168        2.95971403934491     
   5.64150380160724        7.42408710026836        6.89163162529107     
   1.70229595577507        7.41703960409388        6.97160794021125     
   5.60662227197886        3.45839290076783        7.11445506804890     
   1.69828280732381        3.52039610235539        6.92234269756170     
   5.52055159089138        6.99218833557368        1.06069193947238     
   5.65557585007329        5.34529233318618        3.44588467156795     
   3.66666781701545        7.26290830899794        3.27575210843055     
   1.95757307117455        7.57028950251070        1.15190802584230     
   1.56502300746494        5.36886987342052        2.67622595667277     
   7.36532250087343        7.41518031616853        2.95627424220288     
   5.40503969896213        3.76128771015400        1.20593028007068     
   5.37848662447827        1.33665932637771        2.81448312049313     
   3.54331158492758        3.56946684462205        3.29124689955285     
   1.94292105100578        3.20020355101163        1.05259997288144     
   1.94106558127001        1.52962514400886        3.35468757044863     
   7.54093939875808        3.24952709220484        2.82079760210170     
   5.85619685625850        7.61381631865453        4.91622239023201     
   5.30850003101144        5.36272902249143        6.60170955058811     
   3.76952920836642        7.59790306241475        6.62424413561242     
   1.51387449717224        7.11671595448480        4.94246731719875     
   2.08629061914488        5.49451838339357        6.96417614209598     
   7.60832785402381        6.85243686052019        7.07674779421332     
   5.98971187289859        3.02024552602370        5.05164086815713     
   5.86932390597295        1.44999219326476        7.36661234827483     
   3.62631389244956        3.13405250189684        6.75313054800888     
   1.58635212894644        3.75516364139997        4.96565201919601     
   1.20836958673538        1.51400247895836        6.87016894999515     
   7.63015391463669        3.64299255007311        7.26689465582088     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.496112641900     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.344546703128891      -0.703610875900853      -0.523836742955818     
  -1.25548823334782       0.977694526975541      -0.502390636112283     
  6.854726998066289E-002  0.415912454453780      -0.393672474476349     
  0.422385376846984      -0.607217277464550       5.051556912961881E-002
 -0.364460576503250       0.714167746833874       0.162869128588838     
 -0.325117484218299      -0.806786931835431       0.808331576889975     
 -9.216619453726820E-002   2.67873271186795      -0.668113629746356     
  -1.07974991328148        1.05086175284742       -1.29691421925260     
  -1.50456818007482       0.949681515402832      -0.379239179550155     
 -0.650335032758351       9.098716985525700E-002 -0.611656214159299     
 -0.307249801945732      -0.647494106882592       0.259961883946458     
 -0.739667148906513       0.971694534200988        1.47291548238866     
  0.776896856918342       -2.63694958760866       0.657364619534533     
  7.909854493747330E-002 -0.864224431870273      -0.428971695252799     
 -0.194670608229106      -0.597111569145177       -2.00763349529276     
  0.149850912070701      -0.740171731513990      -0.135772401032990     
 -0.447990421328021       0.102695723675456      -0.104105354405735     
  9.160474206436373E-002 -0.528677680530131      -0.241104927418855     
 -0.207940491284662      -0.977049741942986      -0.296936030891139     
 -7.938838627247409E-002  0.360882158545865      -0.252126343557977     
  0.556277190035929       0.685951147874463       0.551552953509175     
   4.22902865200568      -0.189907911759675      -0.542308713904888     
 -0.577443778785614       4.968854831129272E-002 -0.132596831262801     
 -1.152106740899106E-003  0.996409153625045      -0.381907049733329     
   1.96629196848095       0.156352789907297      -0.459439886741073     
  7.686217772523765E-002  0.141761167887022       3.164826161995823E-002
 -0.842829194264290       -1.37522366103709      -5.517062446716844E-002
  0.777494409756706      -0.696782130532841      -0.281370729783719     
  0.268514374618699      -1.385145892319554E-002   2.26009077148352     
  0.465819219137084      -5.284654449977365E-002 -1.603053010156150E-002
  -1.28341135622518       0.189148922740380        1.11360151550263     
 -0.218804574763050       0.574288516201016       0.732893135957205     
 -0.163886501075184      -0.203570550706865        1.07952288400754     
  0.494045661577492       0.767157075061949      -7.074274217022346E-002
 -0.321926066184454       0.216734737250204       8.334894627095984E-002
 -2.890910779586786E-002  0.303902630239053       6.886391658742805E-002
  0.545798802143110      -0.312266043426371       0.223390946406331     
  -1.11906862190486      -4.433425770142984E-002  0.573608415939810     
  0.675508786043234      -0.526644656109377       0.385289009099318     
 -0.187791546444945       0.128037974015273      -0.725283695597688     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7253179207604       -19.0406476275872       -6.34921108836845     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.04834386659820        2.38605675475758        21.9048380875027     
**************************************************
     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
--------------------------------------------------
  4.938400225794079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82721230364882      -1.929553009592367E-002  6.021553635095938E-002
  4.996909631878447E-002   7.87889992846892      -5.271278205064719E-002
 -4.033342724429231E-002 -4.393004905385806E-002   7.76335802051062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.50864227948833        5.39404623113492        1.15717970435623     
   7.34888767781887        5.41086200630915        1.35438353320643     
   3.72417146029420        1.64413808162201       0.998878290105178     
   3.67962864751995        5.21076930126284        4.97343666507397     
   7.65109941224730        1.37674876154924        1.19459234010351     
   7.58538905430570        5.58822486426159        5.50609759397388     
   3.52077119184268        1.50151101939848        5.05169485736487     
   7.58760783002297        1.72033042418703        4.88131884031368     
   5.69887768027611        7.40273786857709        3.07738100535634     
   1.68256975694647        7.40208669052148        3.22966708084637     
   5.61625750507199        3.41473673865664        3.12363596088859     
   1.73551344418658        3.43025150105241        3.08087064848458     
   5.69886686444358        7.41414462013590        6.91505202687366     
   1.77198201490589        7.37154686187826        7.01641110027253     
   5.64364189161542        3.41876230327704        7.00691173338876     
   1.66794753095148        3.40301905313700        7.05630677103134     
   5.45953920142057        7.20251605438391        1.18439865531955     
   5.66627128907481        5.43058053938968        3.57747716021172     
   3.54527384630447        7.20439384049428        3.74634677878987     
   2.07347431571407        7.74980218197479        1.11431140175719     
   1.70697213493987        5.38416895809547        2.68954227040180     
   7.64449983337091        7.43995780427421        2.96652039037092     
   5.45320816562774        3.67550859959669        1.12422701299746     
   5.69017183449252        1.53736956661348        2.73189140295188     
   3.61053293489586        3.57738303412953        3.10577117117456     
   1.76029654209473        2.94309036991409        1.15494642547129     
   1.83810873987419        1.58501151673496        3.55293839636933     
   7.45661647397143        3.43674040159911        2.99423536971101     
   6.13751056339774        7.75178779629315        4.93581507884004     
   5.62400751682481        5.40228642822651        6.92348913998920     
   3.72910701808323        7.50014108241359        6.67578898675889     
   1.58553893150212        7.03059489973671        5.18527248077331     
   1.84936880334929        5.28906694372451        7.36926498786417     
   7.63635136890476        7.18191244132400        7.41434178588364     
   5.60392973857629        3.29710412662286        5.04311559810945     
   5.70436531322036        1.45357955073071        7.23284713339152     
   3.56754744129895        3.38395502912978        6.82764491910478     
   1.68593797939863        3.78893544358794        5.07521945621064     
   1.49747079176798        1.53204541985786        6.70553076528124     
   7.52080005035631        3.43671852790988        7.33545607821830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.136210387187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.928787677577553       0.534253806680164       0.123612309531067     
  0.251803518417365      -0.356749789737639       0.249843670461073     
  0.519727090242262      -0.802067131056940       0.361317293856778     
 -0.263284160607857       0.889785299860205        1.09579154452764     
  2.625250384352746E-002  0.487923789922462      -0.653554283347841     
 -0.211478756904394      -0.915276338854179       -1.47511336504445     
   1.14525855478387      -0.619247721253368       0.775009908608933     
 -0.551266514510382      -0.152146497015364        1.26042622894811     
 -0.857205516686769      -2.711124817404085E-002   1.41026604872146     
   1.30917124913195      -0.916806436157145      -0.604639778909161     
 -0.563479884339086       0.904362044441471      -0.637343172651449     
  -1.06922145560261        1.46326007784057      -6.935559507701322E-002
 -0.903473049153366       0.223834807702049       0.673111252033202     
  0.572291251177841       0.240522817722596       0.302970588026471     
 -0.729763039461382       7.103953005179880E-002 -0.169678883598470     
 -0.641350649335454       0.185349180998421      -0.683889224119123     
 -0.455332694970864      -0.545134231186177       2.439908718890731E-002
  0.453213308062828       0.393980122576521       -1.16425425886289     
   1.27632200868430        1.10480816628125       -1.82904737027672     
  1.615352513216389E-002 -2.729756355755451E-002   1.09679352898658     
 -0.563695946981527       0.471857086930790       0.216485293377189     
  0.373207146067509       0.442900571964022      -0.873063824906351     
 -0.492352808573471       0.396754555115738       0.815884019244772     
 -0.692425968568286       -1.03285052555836       0.476483847713418     
  0.971440479714042      -0.557988970681223       5.747857230121024E-002
  0.127783375954080       0.270581062244192       0.918430251140410     
 -0.984044605022438       -1.54910833898270      -0.534618516220022     
   2.03017155041211      -0.483270339433170       0.171820739946073     
 -0.519495616885901      -0.171007669788466        1.20450237894695     
  1.521759654080246E-002  0.368372026148010      -0.730904887182019     
  0.238881121624023       0.341164191769407       0.264752118943468     
  -1.11309220569368       2.614228219294660E-002 -0.579975765473217     
 -0.950222130252776        1.15426066657773      -0.385080932006437     
  0.117509497377116       7.393196926296329E-002 -0.516117736425748     
  0.230548464627656      -0.606161421757080       0.579545567808346     
 -8.629578116971254E-002 -0.172646506325825       3.444415143812419E-002
   1.11786016682731      -0.834458736105085       0.633694610739611     
 -0.910581419089663       2.142378274748956E-002 -0.547562318666686     
  0.179301767045815       -1.06444391005531      -0.678844839038536     
  0.657222957691545       0.770293686113001      -0.614474933718937     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.37896024193277       -17.2529754988416        1.49063545044238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.55380854881990        10.1467163515917       -8.80035481774393     
**************************************************
     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
--------------------------------------------------
  4.938400225794079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92009464682206      -0.191689645437581       5.730285902808438E-002
  4.859842839412353E-002   7.83129973262943       0.154747149688133     
 -4.030418652424091E-002 -4.389820087335741E-002   7.75772978124192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.02844233304171        5.37462823694024        1.59450760704177     
   7.06037108995367        5.30563683528238        1.74020280872918     
   3.27550036640060        1.36355243610866        1.97530880377044     
   3.22162190018276        5.04834649562109        5.71068404974835     
   7.23118140982981        1.17921778927255        1.88319297004734     
   7.24984946347571        5.30474793928602        5.50211690445413     
   3.33959161715823        1.43205228099495        5.88544548984426     
   7.24470120835827        1.26089440652317        5.73503163551504     
   5.20169041329875        7.15735178943539        3.84927664001778     
   1.38298968781480        7.32613909471390        3.74722933244659     
   5.25575581678250        3.24892671597939        3.67520126837602     
   1.26954168000961        3.39172469201979        3.72121468932864     
   5.27948529556228        7.15349754059174        7.71173958870003     
   1.24722032499787        7.35583081717205        7.62722959894022     
   5.28274431570422        3.29829027980945        7.58618652326843     
   1.13280130779340        3.42951149317733        7.51668224130415     
   5.21253510622356        7.40211941741841        1.86036557115221     
   5.81574283062660        5.17515198636351        3.67617736766409     
   3.18014613636143        7.07374998307423        3.45892175913866     
   1.11235892801581        6.85744925545103        1.66770069665363     
   1.23145746713242        5.43121892970724        4.12000754736149     
   7.18693186630825        7.18480516684342        4.03600662537303     
   5.53078225958799        2.86795236345577        1.89168045610493     
   4.90946315812961        1.22695298707794        3.96916973515614     
   3.22851557110086        3.49526112691930        3.55991390645763     
  0.999639701457991        3.79352615273529        1.70650282428753     
   1.34191609279598        1.42817150893694        3.24645098004033     
   7.29567183457676        2.90066413394348        4.02584054187503     
   4.88689858172588        6.90345600404663        5.79060067969343     
   5.00770703922458        5.15722521957736        7.77444315836237     
   3.16578747057926        7.60850860501308        7.90168245700170     
   1.47525102594778        7.71924057919547        5.66379483695060     
   1.51000885769925        5.46364562771678        7.29540000324677     
   7.25620733490989        7.02278956005863        7.58399554782868     
   5.09325409781822        3.51960889677282        5.70370018437512     
   5.44728687074743        1.27164889905387        7.22275334365531     
   3.14680570230175        3.19705771111104        7.82576842303165     
   1.53523116762817        3.18738639657801        5.53889714943317     
  0.878549691688426        1.50477800673064        7.75267180469893     
   7.10027439322575        3.54210487787066        7.12214514242855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.544001217815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.210798552422453      -0.303759591844089       0.386306679235267     
  0.890368878755185      -0.801356672133893      -0.311202226815271     
  0.459182041189501       0.402154204704473      -0.773332104802044     
  5.406312088948292E-002   1.04947500835990      -0.734528318990459     
  0.495038045950511       0.314562547050756       5.211668833957354E-002
 -8.711092820449809E-002 -0.660428266855277        1.28626880558395     
 -0.247759695538377      -0.615615041735708      -0.280936745521706     
  0.648663547348967       9.269115923817893E-002 -0.207420664540321     
 -9.212228620730073E-002 -0.276696257418375       5.011981521019861E-002
  -1.37755908488683      -0.382442212393150       0.332556312093302     
  0.267574362397699      -0.199239043535991        2.08939509510362     
  7.650857203403981E-002  0.281800613419724       -1.69472083582009     
  -1.15120211471199       0.302459589635636       -1.02481651885862     
  0.750118249279924       0.452206234493862       -1.03684496831958     
 -0.315081038474225      -0.760140321475462      -6.237506711381759E-002
  0.248918075782265       0.230801216957449       0.252236412032179     
   1.40884511025635      -0.336507875726710       0.496923081974554     
  -1.78032022175195      -0.196146185711748      -0.871869805315332     
   1.09765180232074      -3.696014503161831E-002 -3.712186205700448E-002
 -0.384346329346747       0.638473756732537        2.02230604819766     
  1.924385288060583E-002 -0.869103748960287      -0.225732268256073     
  0.403382829968089        1.68941269018266      -0.754426850798257     
 -0.131872898218391       0.632953765729461       -1.57655845624712     
 -9.445681664701447E-002  0.537381193356528       1.694836483782212E-002
  0.829289520643541       0.355635141364449      -0.491939798497242     
 -0.326593909873660       2.009239144087503E-002  0.167944140152224     
 -0.256551042871073      -5.098649498288794E-002 -0.236721947261229     
 -0.729603131276038       0.338450726740626      -0.627794558824142     
  0.554821405109165       0.288670248284935      -0.517619871114019     
 -0.126122501191032       0.984256262215701        1.45646834582637     
  0.497925621675305      -0.157162680993149       4.600272615410062E-003
 -0.247554775058040       0.286379437148851       0.299641278849168     
 -1.080508698583180E-002  -1.26810256896481      -0.151157883091910     
  -1.38499445882906      -0.717153598880545      -0.168538773373050     
 -0.979874900687930      -0.405104262358133       -1.23810481833119     
 -0.389297158281176       0.459368014671859       0.740556183467039     
  0.400087480220797      -0.322951934799635      -0.132800733233799     
 -8.575291015873349E-002 -0.556461309736647        2.01082814097317     
 -0.103710868385540       0.116478799825948       0.135010838438861     
   1.40641693788160      -0.563455315403682        1.36178891049425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.1040293557920       -9.33607798083280       -1.55820338142229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5752305608182       -17.7588949412961       -9.86629836692041     
**************************************************
     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
--------------------------------------------------
  4.938400225794079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98031496772439      -7.173187834483645E-002 -0.128392590199092     
  4.762355321301662E-002   7.76844815606642       0.266853488534114     
 -4.042778021573903E-002 -4.403281569026265E-002   7.78151903350893     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.89818123432287        6.33598822919184        2.31507814928975     
   6.61990685802664        6.23080309479332        2.11057935819943     
   3.13956227728647        2.26854355468618        1.60323727978902     
   2.65116656519430        6.24426079117002        6.06506946772542     
   6.93895631115663        2.23283227368262        1.82427794540918     
   6.95614595313894        6.32318950090004        6.02765109412678     
   2.82613700965733        2.40907673401681        5.69526227988810     
   6.99580688798015        2.40600618100550        5.50596554943443     
   4.91778348138442       0.357325466934199        3.80245913372015     
  0.869987547887821       0.413237174770393        3.82817162794717     
   4.80698906748633        4.30189235005466        4.06169959744232     
  0.969759268961326        4.26163547580945        3.91506672896624     
   4.92253208052877       0.382510607943081        7.67693173488801     
  0.832895843639281       0.497614855762859        7.72829729441381     
   4.88439586362396        4.35608522130147        7.73759615940026     
   1.07369879807218        4.31917061544022       0.160430604733735     
   4.76626525072643       0.277779137336128        1.91366516934767     
   5.26316480878271        6.19261061081093        4.18819997246441     
   2.95793625692991       0.133388866054043        4.10504305320849     
   1.02691792164887       0.815137011807508        1.83308427487677     
  0.825321646944931        6.22891951709652        3.58885968228899     
   6.94856118928595       0.606207274049388        3.62403431903213     
   4.67254028664740        4.63604654858399        2.15852714999233     
   4.47782842902084        2.38462439488840        3.82671055449707     
   2.89023104096734        4.57330701165608        4.26097007553755     
   1.29781897833253        3.95347864357008        1.96797864668149     
   1.03552421368727        2.34345435200145        4.36141353690275     
   6.92879690279734        3.89613751308557        3.57246822055230     
   5.17683901815506       0.638119382527892        5.73799386759159     
   4.73596376320536        6.22053511102075        7.48719479097476     
   2.74749968632143       0.712557618633409        7.55061003179103     
  0.793524980430709       1.129609333094661E-002   5.81320281505674     
   1.38101376964020        6.29180365834515       0.208631596831169     
   6.75695349804790       0.224399913002513       8.646343928392337E-002
   5.02118805662881        3.99806090589849        5.91143199034336     
   5.37384041771274        2.48753588215892       0.291596423816375     
   2.89611687268218        3.86730328119693        7.57839746426064     
  0.561587841907069        4.64105664404519        5.63987435079459     
  0.472221616832109        2.37308344820980        7.36117689287910     
   6.99184219874012        4.60405147369179       0.330830582038069     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.078139182871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.540853148981986      -0.736539876888603      -0.549365253756329     
   1.15860543586896       -1.25517068164170       0.222883636612329     
 -0.238912953570007       0.772880763650745        1.40805399320253     
   1.30645807954724      -0.271376386404052       6.914426226878252E-002
   1.32524694141552        1.20647980718931      -0.292279554894978     
  -1.32270614783532      -0.658173179336049       0.180111336223201     
   1.52150169602092      -0.738531645911017      -0.140364874367083     
  -1.69417237770883      -1.160659131104274E-002  0.600547705390135     
 -0.460722401767974       0.859111242257087        2.01160570301475     
  0.589477018285621       2.399069952305578E-002 -7.125085212338308E-003
  0.771444731174723      -0.546501565699484      -0.785825712550482     
 -0.459660933013669       0.225540072892130       -1.69892549958100     
  -1.08437235762425       0.610638653402242       -1.24007754221412     
  0.146759287657222      -0.370606332941694       0.268191633190807     
   1.06736640626861      -0.873862642209676        1.00190024306650     
  -2.25150113635111      -6.075692262655506E-002 -0.243064530904204     
 -0.349128104170379      -0.142757584947728      -0.988209931223963     
  0.315215004468583       0.538426854730039       0.299113929996887     
 -0.887285081806087       2.077130401900274E-002 -0.951643185928103     
  0.431295154214685      -0.354222120675595       0.419109090255184     
 -0.347057309467228       0.841547899941513      -0.402493012241860     
 -0.322619200377144      -0.305282719038465       9.758761289638230E-004
 -0.570676763738452       0.137432926428358       -1.52551680794406     
  4.521816382012341E-002 -0.627719617805459       -1.05488563355107     
 -0.297567615780583       0.344477977392936      -0.139802503635823     
  0.175993194760299       7.792183693031282E-002  0.487600425752274     
 -0.106786404145291      -0.648017419586876       -1.09458030144465     
 -0.111050569750958       0.399437705378859      -1.612364896116420E-002
 -0.144022317551277      -2.688584329403747E-002  0.112010006607696     
 -0.379746634996993       0.558596158582863       0.546379738744797     
   1.52403984781848       0.107577627555881       6.521145613268821E-002
 -0.816335096444364       0.972397289074472      -0.707153433313802     
 -4.124696886712761E-002 -0.613515849772002        1.27754512566737     
   1.86399726383153      -0.763994072328349       8.259787275646939E-002
  0.636012269305659       0.383707884860468      -0.257848714427892     
  -2.09440667275614      -0.707087281795304      -0.482025086026601     
  0.426132238661982       0.488106106925080       0.145096396160660     
  0.283016637159587       0.162549347985581        2.78150670692922     
  0.973910862524957       0.291156248417251       0.991709395201596     
 -3.669437556386283E-002  0.686617306427821      -0.391469584007783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7361013471732        3.60167396850848        11.3621061434597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.530126778204225       -22.5041571532959        12.8550273912751     
**************************************************
     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
--------------------------------------------------
  4.991605092556844E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88316245005016      -0.100381635562716      -4.642723414745299E-002
  4.861584120481667E-002   7.86525361716081       0.192880516547147     
 -4.034196242777925E-002 -4.393934533823358E-002   7.76500086826931     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.05578558665144        6.32507550458405        2.25768635708188     
   6.89019413016549        6.38523307252852        2.15476799734522     
   3.02017591804236        2.57975426000475        1.84729002240650     
   2.91232323899573        6.42013339532144        6.25666554757365     
   7.21139592415029        2.36676554875397        2.05506808562250     
   6.80810253879320        6.51425215144278        6.03554470116340     
   3.20766691732352        2.48192017500773        5.80587641341800     
   6.99202248500514        2.46048712714563        5.96856531077739     
   4.86079178847967       0.592326320750923        3.85830464041775     
   1.01973093229295       0.570190140909712        3.98800110838595     
   5.10553286651906        4.51751119500361        3.94728385169666     
   1.02121354655478        4.63070230603205        4.23077516146885     
   4.99225228368767       0.553604117415328       1.095981886243355E-002
   1.08202205036210       0.532018079976926       0.143006848719625     
   5.08008166127134        4.40702947937446        7.84398943045469     
   1.00214840931448        4.47718259587864       0.252447653641812     
   4.58910596877688       0.134185158861200        1.96955163997709     
   5.19584132487371        6.36076104391215        4.27395299440406     
   2.88548722825054       0.368936569438989        4.15762892938763     
   1.10488948840651       0.810161347104673        2.09728687948570     
  0.791899773573841        6.45247417664655        3.86047963492222     
   6.89552967893544       0.696802047829688        3.73876035253380     
   4.71490352669295        4.68140559185124        2.06476963684606     
   4.52683620241757        2.49657314180585        3.68086822336512     
   2.77954400253802        5.02693575561843        4.40532196035568     
   1.34467279551232        4.16916510343662        2.11319281128888     
   1.08386242681605        2.63053928225602        4.31007018960406     
   7.01388798034605        4.28087516970432        3.65664426640915     
   5.20261001663621       0.856742756011583        5.81708209754562     
   4.81324575590378        6.53791851178921        7.76001970492372     
   3.03193746996379       0.809816331309697        7.37439781436419     
  0.678474589954842       0.425161673985356        6.01039996089124     
   1.34845942743055        6.44733887426185       0.576185815178071     
   6.93420197055378       0.158409776762610       0.295072516254733     
   5.14318029353153        4.27588466144866        5.86348912476160     
   5.16486127585676        2.41854642315142       0.366778588434061     
   2.93885396030999        4.17445374115039        7.60564996788639     
  0.628960623561385        4.89243274232965        6.00552483477517     
  0.556086625195779        2.48821530039080        7.78502107567439     
   6.90404078122157        4.72716620789924       0.287324251258907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.837298204380     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.934597037980835       0.661932987363664       0.707799381668666     
 -1.662141968374637E-002  0.305066040963605       0.425059163991023     
  0.667459568277509      -0.781435569148286      -1.640590882632175E-002
 -0.524246460784219       0.296890643949150      -0.312685630800065     
 -0.503868513343804       0.518913922112595       0.170786716846790     
  0.320720255438358       0.172530735881043       8.168210787435257E-002
 -0.603501468621420       0.455169377730639      -0.709670579780697     
  0.271682973343995       6.273276822497327E-002 -0.936733760861549     
  0.159933311858882      -0.953751620994064       0.190352490053759     
 -0.450483774592005      -0.340410293117453       0.918086179128134     
  -1.17133038913706       -1.34024400937805       0.166056521620923     
  -1.09903216271128       -1.58602761826861       -1.90874492165925     
 -0.195329672280351       0.468486473916664       0.468301809208627     
  -1.33568851849815       0.541457170165591      -0.509237746006568     
  -1.84722933209128      -1.417052148343494E-002  0.267386465940073     
  7.179699748105955E-004  0.935646020398947       -1.38188702199203     
  0.507084155650954       0.929795429050473       8.196107368456822E-002
  0.245326666029566        1.34076734183973      -0.153527995335273     
  0.763708571718419      -0.375913314028718       0.309981276325547     
  0.992076533183912       0.195941823529627       -1.17740450061557     
 -0.451965982605700        1.96359341594670      -0.398247566725131     
 -0.565705029165036       1.029426149599050E-002 -9.293130670337521E-002
  0.398161131701429      -0.221122815407553      -0.453447033843588     
  0.653629304769543       0.798629692953716       0.123362410337290     
   2.23116347360022      -0.961480467707244      -0.477591988042867     
 -0.197307051078786       0.163655664640414       9.170199337944648E-002
  0.539687029616169      -0.644101351880363       0.652627461177766     
 -0.764194087530791      -0.337856032985517       0.182976098036144     
 -1.489421810854828E-002 -4.636151803957696E-002  5.584255984115996E-002
 -0.286827412403771       -2.00035047506721      -0.750778380373027     
 -0.751632694562747      -0.508933861152107        1.18273622478172     
  0.328242019075589      -0.401774442409733      -0.321507740239264     
  0.294830938601378      -0.188648708126560      -0.388153570935738     
  0.352270405089484       0.474468152175469      -0.112608199499378     
  0.461225451548614      -0.565086854001967       0.934065174607921     
  0.370655200798405        1.09261312405039       1.832356141152292E-002
  0.296385887665291       4.382544114105675E-004  0.310618164480236     
 -0.143980302958743      -0.251317914782376        1.93964008356367     
  0.733448718791049       0.113045946396820       0.333989250616657     
   1.27949363567759       3.055412609247515E-002  0.484501546529276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5527380068237       -9.32195223979211       0.396488079967686     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.01980347919953       -18.7808873507513        7.02046636838573     
**************************************************
     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
--------------------------------------------------
  4.991605092556844E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79094210748783       4.679786429296135E-002 -5.548957543400582E-003
  5.054959537923744E-002   7.84658095803932      -0.204729386927765     
 -4.122863901431506E-002 -4.490508885677133E-002   7.93566793678194     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.60308735155112        6.60363730024893        3.05345788993007     
  0.609372061980018        6.54839784358283        3.12561411603269     
   4.56813909155570        2.58335528754789        3.11482226401119     
   4.59756076352337        6.67612209799885        7.14966843634004     
  0.817942438733794        2.68435092905145        3.25144120626481     
  0.768081910959682        6.29659711595497        7.20892276004819     
   4.79002891225950        2.73257887589813        6.81613635054380     
  0.792028364791707        2.49428391329259        7.40492459778898     
   6.64991986987596       0.736943458003316        5.35094534243383     
   2.65902233597805       0.681932745584694        5.30151348495075     
   6.58295280077592        4.76196181793773        5.34141954255199     
   2.67100148974068        4.55368202727862        5.22339485172085     
   6.60696497245035       0.578966143009035        1.33405820685058     
   2.62945110230198       0.730064087914432        1.34014060247897     
   6.59354218255449        4.63266471792724        1.25794360916346     
   2.72354440089517        4.71748664195627        1.32657989903733     
   6.47271676742948       0.445646076997662        3.33584284159081     
   6.94219227694029        6.70740311616359        5.51431887576912     
   4.65394259890211       0.315064514775383        5.33442388764311     
   2.72267834086009       0.765930447258140        3.40397081643855     
   2.45189982572259        6.53741935050571        5.29562634263988     
  0.754288381359505        1.16480922431137        5.28328390030786     
   7.05494064640574        4.93350162382330        3.30146827159207     
   6.09972837710345        2.58032181440486        4.75975756615137     
   4.79906628068224        4.95169733531332        4.97784483971897     
   2.37149475018691        4.67404037608451        3.16469579791759     
   3.16091110601295        2.71837047003250        4.98957102491025     
  0.819485224976713        4.39285781853765        5.52401637154548     
   6.60391347390935        1.07875381257540        7.32684344106807     
   6.35368436937458        6.58784491555565        1.04990120585073     
   4.57063223609414       0.950292400208123        1.37555695406885     
   2.54750941180307       0.772590540850946        7.29263153979805     
   2.89108503630305        6.61682034911139       0.910856481731187     
  0.656291215262419       0.321640432144146        1.42721826474000     
   6.31436419741081        4.42186029499598        7.32451962144827     
   6.79938954671104        2.74472168206636        1.63397578840223     
   4.69392646366974        4.45224982460720        1.60640526852379     
   2.67762008127724        4.18435610136603        7.23191615478731     
   2.39763318690805        2.65325528076311        1.40197126775997     
  0.787780432668796        4.68232433017582        1.08901676621746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.837139806921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.249790538811605       0.283979854577017       0.536702375537409     
   1.18738321850957       0.780847940347357       0.873546993438853     
  0.379901404566094       9.703383373331745E-002 -0.862707103844964     
 -0.155156762877289       0.314918123276532      -0.739528012025607     
 -0.677387900478579       0.477091290249709       0.400954749346646     
  0.821741147503210       0.519634054025463       2.737345163070346E-003
  -1.22664187604713      -0.706897482379594       0.809607460147891     
  0.180596398503980       0.763396611707494       0.166131870582424     
 -0.992469197421598       0.277161887913545       -1.20838010414864     
  0.353057078558283       0.237267154026587       0.199494518625033     
   1.24549004542866      -0.866989290095971       -1.80396480023882     
  0.370992129890970       0.716513622912573       0.354012127029012     
  -1.27222349906365        2.94781709484814       0.754981887562792     
  0.145247065406747      -0.294444161274977       0.104931541168956     
  0.408963379623821      -0.489412641293347        1.77662989534199     
 -0.303859749473683       -2.24499536267947       -1.50316048378688     
  0.291273901888168      -0.879363448647474      -0.308249402505028     
  0.162688022964114      -0.776522346895005       0.536899435547320     
 -0.346804154102839      -9.590339469688909E-002  0.669175485265366     
 -3.089588917010969E-002  -1.18495927159576       -1.20444787194385     
  1.024442590220294E-002 -0.108192697543477       7.164977004796680E-002
 -0.238376386292952      -0.276173477030557      -0.137038438484658     
  -1.38102955824844      -0.584580327345200       0.129351500615541     
   1.74858612312131       0.832455514461135        2.35408034797859     
  -1.33711309015657       0.524951889861422       0.336446404398438     
  0.436840548631574       0.651453688976770        1.18299774826695     
 -0.627059444480690      -0.310594808110192       0.672316368871133     
  -1.55353158480404      -0.768721681062179      -5.299088014368466E-002
 -0.322941311482863      -0.454618603862717      -0.281349585307027     
 -0.107753798276614      -0.897964452874691      -0.484258277611372     
  0.215814694184974      -0.836802558285598      -0.789735975102366     
  0.227490233555696      -2.405217205200658E-002 -0.225612368083657     
  0.506202628803259      -0.323874511136981       0.494596886016660     
  0.914137902717836       0.218433770904978      -0.342798137889980     
  0.220782856945512       0.365580875573916       -1.77217700233074     
  0.417972367010064      -0.654743864888166      -0.277580865585768     
 -0.629895798364909       0.756876433462554      -0.205003554307408     
   1.34793667864525        1.23705048373557      -0.272452942239733     
 -0.121792959838980      -0.262014100588547       0.580325282921361     
 -0.513653421549342        1.05219514782138      -0.540667054099194     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5910557538549       -15.9816653953478       -35.7385504267226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.79029264649956        23.1795731055235        7.75704679337322     
**************************************************
     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
--------------------------------------------------
  4.991605092556844E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79770062244735       4.871463272097148E-002 -4.557354276013965E-002
  4.954226900777495E-002   7.87686947192027       2.752884093751991E-002
 -4.126656523696933E-002 -4.494639704535658E-002   7.94296795727341     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.05099701975564        6.28583141027566        3.09813281737813     
   1.35573542154036        6.26269860590051        3.49496038511772     
   5.23898155378152        2.32448797838087        2.84277073844977     
   5.16837221029659        6.36963545922545        7.08353288066147     
   1.21563639638186        2.53300209233512        3.24167509651496     
   1.33729451919786        6.31308740899691        7.27154219852121     
   5.06226983582611        2.28343492518989        7.01790447727580     
   1.39305639617337        2.32237186893269        7.35723123446764     
   7.15862776771487       0.511018068159198        5.01033396785715     
   3.26165969869148       0.404988777529179        5.16956093815196     
   7.04388199848658        4.34077559809832        5.18864551433299     
   3.34283167608587        4.17787860194086        5.30760136144414     
   7.17227479410010       0.390261964509334        1.09184305985033     
   3.25971763690514       0.349337453637319        1.21333820425784     
   7.17397032261880        4.38221704846082        1.08094499794365     
   3.26379653005345        4.39059738998310        1.12492380223072     
   7.10537164114260       0.239404695956736        2.99777728919647     
   7.57434508785248        6.45838725733603        5.23861550960150     
   5.12518764839126       0.156918275602124        5.32552318722172     
   3.40131500710616        7.87139437427629        3.25508900697119     
   2.94645447353660        6.27501479149244        5.54427587969572     
   1.38682961307937       0.738934442611397        4.77862882680992     
   7.15301878765445        4.42285437619816        3.19994115147130     
   6.56673782051516        2.45788268810143        4.88362549502113     
   5.10695014218362        4.90923284589279        5.06878797391510     
   3.08269479425414        4.57145748762913        3.01759989122445     
   3.61481989690684        2.43480585791338        4.95097812698339     
   1.29444753383223        3.85257079313773        5.36652073635658     
   7.23014768232118       0.546310845911816        6.95610814413145     
   6.78275281907318        6.29906741248667        1.18234569883420     
   5.26533762883217       0.585733660447468        1.06459245730028     
   3.20793111759249       0.664310827274911        7.09024391351002     
   3.58317815888781        6.32181351144172       0.944217897423391     
   1.28515699298290        7.81835024189271        1.21078884066122     
   6.88884004523702        4.11408126603693        7.14550272638896     
   7.44372677244809        2.32778453272921        1.20262426210099     
   5.13560555766404        4.15496236091907        1.28438021144615     
   3.30260123953273        4.20213434958832        7.09703413385240     
   3.11265301421071        2.31880239955786        1.44460327679606     
   1.31067021920722        4.65269736380757       0.910889342727217     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.389340140653     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.50120334085995      -0.399134234722423      -0.459283024480813     
 -0.586782845447319       0.760199803186487      -0.487374102043860     
  0.128787625401158       0.168713521903195       0.950589350523962     
  0.231590328876814      -0.162818699496450       0.228005650268553     
  0.488584246653126      -0.166113429728906       9.166592385564715E-002
 -0.367776744943865       3.934779337749206E-002 -0.640231265379065     
   1.31853136824128      -6.661425586340096E-002 -0.370325502699836     
  -1.03445589880642       0.226074468538085      -0.390017417316674     
 -0.533958042279310      -0.347146812807967       0.114702456489149     
 -0.349980786007731       3.346667755448243E-002  -1.04177969153936     
  8.512568714455075E-002  0.247553155907131      -0.592349458745292     
  -1.75971548441178        2.77336963116653       -2.00519791580135     
  7.100205889546898E-002 -0.998586249708229      -8.034827143517720E-002
 -0.266697168074865      -0.207212464842458      -0.134445233659726     
 -0.821763611997321       0.479176810741303       0.580410392502719     
 -0.163553269507543      -6.462125803822542E-002  0.328100048861928     
 -0.320460586926969       0.728090467332170        1.57843688704251     
  9.478560688305820E-002  -1.22640652125443       0.267148503855848     
  0.653054636579290      -0.301057308824538      -0.193239818659194     
  2.053408317554866E-002  0.501325443580142      -0.834101238639183     
 -0.255890854310671       0.338149327471540      -0.529218613633956     
 -0.832380829133519      -1.843695533887470E-002  0.835033609708939     
  0.881500780818437      -0.188169765636430      -0.391919884748835     
  0.574619747550136      -0.506663527234388       0.154889217110147     
   1.09071275575945      -0.834001364420956       0.334587952618826     
 -0.200964457183721      -7.957636685907059E-002   1.06997095676868     
  0.388297942605752       -1.64873428337669      -0.349247031577902     
 -0.280754611182705       0.141982353779394      -0.346855567543467     
  0.177211095698635       0.398255257988279       0.633666561313835     
  0.107776752573809      -0.329747507109393      -0.969991406603243     
  -1.23224520523967       0.809595950500360      -0.269738206496884     
 -0.732039889887348       0.295104698484149        1.03210063203413     
 -0.215380282692015       0.490469401157458      -0.486743763618260     
   1.45685454036240       0.780695743016797       0.237155959423606     
 -4.124465061071714E-002  0.542908716639243      -0.449154597029822     
  0.429221078295969       0.828945937974552       0.340228196444388     
  0.732983753845589      -0.704315326589187      -2.707871449525907E-002
  0.496398129087915       -1.14948286929988        1.98068653320195     
 -0.869712813126174      -0.241348589004735      -0.177107799945612     
 -6.646996013758941E-002 -0.940081620728811       0.471127193186229     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.6855455229952       -33.1271070107798       -51.6677144902072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0014554802044        4.43638302803584        2.60450882411751     
**************************************************
     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
--------------------------------------------------
  4.991605092556844E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80641292428386      -6.095306948797696E-002 -4.718314469152184E-002
  5.038497475317049E-002   7.96721332298469      -2.535267633125075E-002
 -4.059152865225014E-002 -4.421116594039524E-002   7.81303725110298     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.28582266597111        6.36102388533411        2.99728691207837     
   1.41114412364112        6.33028368785332        3.31220235233304     
   5.36829932889585        2.19008970107631        2.80820537214754     
   5.29357852163604        6.28099041922440        6.84806762341539     
   1.33863656587056        2.51028536345525        3.09669503415307     
   1.37791047174867        6.30825332369707        7.01595925786886     
   5.03927890056557        2.33443576327827        6.85995506864661     
   1.35427728736238        2.34470067549836        7.33389617707636     
   7.11004106900641       0.304219198022923        5.03400673532740     
   3.23863367383203       0.349605774241755        4.99431957435036     
   7.18760921897895        4.20024723230124        5.00021003669621     
   3.25847789067160        4.33908738995468        4.99122868405459     
   7.33976667321824       0.229715981783460        1.01516608941678     
   3.35497291423994       0.329200101185158        1.13275661079945     
   7.21383647820645        4.33370861621384        1.00584641997980     
   3.38094927373789        4.29920071857940        1.26136613646107     
   6.53971768005604       0.229731103119104        2.84515912425593     
   7.50715451669072        6.28735259315064        4.90216966575013     
   5.11598990412220      -5.093887967368259E-002   5.27835792801375     
   3.64349306086670       7.301745964970824E-002   2.99518489070993     
   3.02447956710133        6.33441475586247        5.17103632184931     
   1.24267334457742       0.453028274002542        4.69091040805019     
   7.46144580402233        4.29121319747262        3.04651876458784     
   6.96949800688739        2.24607937595692        4.94790181775448     
   5.18887121001054        4.44307355532615        5.00397363247622     
   3.21677116522479        4.71873525301378        3.09984843648967     
   3.68544440326835        2.28133861147093        4.66683711649730     
   1.35992259870455        3.99159861475198        5.05386926797355     
   7.68390762220781       0.179614452039577        6.88132934340084     
   6.95816522761156        6.33199932894341       0.882961118392157     
   5.35484037218397       0.740509276634176       0.741746832701348     
   2.89846581223432       0.558515288138316        6.92450226356412     
   3.67833896458929        6.16298641963372       0.696704397883719     
   1.38360533663956      -2.577975932796307E-003   1.49645121326434     
   7.16170173340797        4.29353322425583        6.94126531066683     
   7.60552002428354        2.28076878058655        1.23742581121394     
   5.28945834008676        3.90526261678862        1.08219763013389     
   3.33656965188052        3.81409633454923        6.86425340852945     
   2.98262007108027        2.35242989276748        1.43759468341455     
   1.47052700388171        4.57074562492491        1.21438812420744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.594719941982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248160118265990       -1.28662873776712       0.136307247129130     
 -0.356901737033931       7.313005191914403E-002 -0.885725821613376     
 -0.498592982538299       0.566461860872095        1.24402206693074     
 -0.147329692896817      -0.718987459056498       0.384198094313840     
  0.273923866286237      -0.632551817361099        1.34834547882448     
  0.217076036003362       4.850611414361231E-002  0.280438209554406     
  0.935479924177001      -0.259395065914705       -1.25566284668866     
 -0.412804697029972       0.140299274642565       -1.54500984355983     
  0.817797908965655      -0.221077000138365      -0.873523399565353     
 -0.570549928450554       0.346392934895780      -0.196129019173682     
  0.303827254522448       0.465369943736128      -0.290944540017460     
  0.747375314344359       -1.35210938703840      -0.284222361497784     
  -1.74016940051660       0.592695328137426       0.438078601673816     
 -0.379652525962802      -0.389797092638463      -0.480762135954954     
  0.851473998929323      -0.458116911862353        1.02973595174164     
 -0.523344738145331       0.669621760044040       -1.47566214998532     
   1.86444133470017      -1.388455362027671E-002   1.43471473733854     
 -0.790893390876650      -0.281605949401331       0.559273461973592     
   1.05346125040283       0.685202542345679      -6.464351994675098E-002
 -0.221783944455405       0.105240469470122      -1.091289939842285E-002
 -0.236680002595070      -0.234090437796775       0.720347599598765     
  0.787096507738050       0.802455577877923      -0.801502667923596     
  -1.23737784820509       0.151995526166056      -0.327822390254305     
 -0.545280759880582      -0.422239297132690      -0.129200610314244     
  0.809739528218608       0.987859584851646      -0.123188734635274     
  0.675841942485444      -0.289714562606795       9.728501397706499E-002
 -0.425773793132721      -0.282051464314546      -0.112536806640836     
 -0.335146318107281       0.409362905428773       0.504179886573225     
 -0.286872934504014       0.505525169876083       0.606604986519867     
 -0.103733994521241      -0.490710875941150       0.398158412562984     
  -1.08379028607987      -0.519530023510195      -0.580825260595878     
  0.468955499462592      -3.467878481497119E-002  0.959512129293758     
  7.175825768243625E-002   1.14015211825736       0.281730810311393     
  0.569638530397561       6.287084503472988E-003 -0.660657988740022     
  0.106604302195589      -0.181333801387498      -0.134299089295549     
 -0.297107011826781      -0.234786445815693      -0.524352258295701     
  0.227207634543907       0.299951122872372       0.407088773452274     
 -0.722416648719747       0.844509494379893        1.34939848708000     
  0.758440499558420      -0.749809269099519      -0.308955106233301     
 -0.870317785610548       0.218272237297163       -1.10750245736321     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6567802094345       -33.3181688111833       -20.3125457108082     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.00271529986094        7.43037294476893       5.221138715072108E-003
**************************************************
     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
--------------------------------------------------
  4.991605092556844E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71462796128703      -0.104017055512879       0.144667308132851     
  5.150216801594768E-002   8.16238974892618      -3.276499912015229E-003
 -3.953516851866735E-002 -4.306060781378917E-002   7.60970957786398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98003456663766        5.97147099137351        3.01364404132232     
   2.01033260436349        6.32307595571576        3.07171729846437     
   5.89381758990269        2.04899964948925        2.83592609186326     
   5.91394959031058        6.28000907274350        6.70104123767544     
   1.99562231426263        2.18299321387977        2.93383796793297     
   2.10355488815187        6.23240439221977        6.80116441995489     
   5.96349770684920        2.05849425574444        6.69183937400423     
   2.18383791782872        2.19695846444696        6.96369827452716     
  9.794083155453188E-002  0.152595341843568        4.79830712223577     
   4.18506146365388       7.933064232968791E-002   4.81747066061555     
  6.157690014293028E-002   4.12019169105026        4.74895654686627     
   3.92193813935806        4.04719024040473        4.74997941606839     
  0.175590853579673       6.078529803871474E-002   1.02296018964343     
   3.96700944750232       5.620979568347087E-002   1.02435187602320     
  0.193530253081827        4.23321916825229        1.00563011588189     
   4.02496275701938        4.20851426848194       0.976107330781658     
   7.26449372866818      -1.099304359099805E-002   3.04362362239959     
  0.163828495448888        6.31138412038144        4.82202577839068     
   5.90531855020454      -4.740979178065045E-002   5.32262418110849     
   4.39796253282351        7.79942740639335        2.86004553231829     
   3.93996186637887        6.21037778807042        5.07699221094265     
   2.16008857215672       0.207807532797916        4.19374314943771     
  0.365950334215772        4.29450942661029        2.89254115874990     
   7.54302979817790        2.05813582467733        4.79205395898298     
   5.88199770138507        4.37811370947641        4.70182223429855     
   3.93302654332015        4.60143305008379        2.94741732228363     
   4.18390098926275        2.09242315915273        4.38088155426440     
   2.04880945522504        3.90942967084108        4.97859556262524     
  0.544769901318599       0.316602212057145        6.70951449090153     
  0.144384370389323        6.38252245592135        1.05294948285988     
   5.95728783936266       0.225802699635681       0.645128513005320     
   3.52786123625860       0.341053818902352        6.71436743868028     
   4.08691585309438        6.13655259293581       0.493955905090432     
   2.01374906584089      -3.313609717843898E-002   1.45073195945835     
   7.60669294684052        4.14181488401771        6.78204192087121     
  4.406188208739979E-002   2.09271582430480       0.996997635852155     
   5.87696506206115        4.09987353089239        1.12053854728523     
   4.26500379954760        3.65580151014297        6.67098162523773     
   3.66457670894111        2.07158240488224        1.43001040072234     
   2.06704934832289        4.25153482990541       0.732642934771740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.425066829492     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.368785993911817E-002  0.820683867548587      -0.576546544288866     
  0.748261911369137       0.143362134517408      -0.103192395189304     
  0.135229167064861      -0.461479918023834      -0.326380152793568     
  0.301426613529243       -1.47571560106859       0.633601125679367     
 -0.273098566432280      -0.390321368335903       0.954462521021940     
 -0.420758454114265       0.413039827080750      -0.584125935117695     
  0.938156651720329       0.240282275499641       0.489492513783860     
  -1.15012771942526      -0.287697278934889       -1.05518778615752     
  0.586527189990192       0.304978251898688      -0.614270600321591     
  -3.50019076426864      -0.214463569388644       -1.28661066647046     
  0.584760222076065        1.04802770142992       0.993874676152243     
   1.37581054933689       0.850074687551959        1.01077052087411     
  -1.23758974566569        1.72026864636890      -0.342274674638677     
  0.281949897807837      -0.236397504568322       0.343903153749130     
  -1.32864297375578      -6.281142582421174E-002  -1.41698430638637     
 -0.255332832199175      -0.220986647327303       0.382176324576818     
  0.647711739879723       9.928832586678173E-002  0.267796417885033     
  0.653612164039290      -7.263851747743602E-002 -6.525184674278200E-002
  0.846617527500556       0.247500285934135       4.036098502131247E-002
  0.442181319977055       0.240133676833162      -3.202862461108617E-002
 -0.531104563764344       0.133971653905773       0.418912224559530     
 -0.715369902481450      -8.610270696628032E-002   1.37479431128247     
 -0.276312836967319      -0.360274753012730      -0.475294974041378     
 -9.258706114547082E-003 -4.683764015159220E-002 -7.902979976827192E-002
  0.203708764808534      -0.728373602096632      -7.016622582719520E-002
 -0.986340015843692      -0.151521302455862       -1.07398399338488     
 -0.173295508008693      -0.321988865142919       0.460579346694419     
 -0.271057687763345      -8.493381315020274E-002  2.356480772920426E-002
  3.725362085582156E-002 -0.911230132028330      -0.871208317701156     
  5.669659486869887E-002  -2.01423360492888      -0.376019447904041     
  -1.24057954982266      -0.321693640031188      -3.189122096912883E-002
  0.804147201348418      -0.188602393237544       0.265396055264751     
 -0.153246026192846       0.446534057851422       0.657580801728754     
  0.917359764655456      -7.749700132128955E-002 -0.464787782208186     
  0.183515200041790      -0.306472467592973       0.601950819863149     
   1.06764103552393        1.44198098199813       0.386054795843688     
  0.998069011891154      -0.223869836689584        1.11216028214999     
  -1.20593876267014       0.206962452391810       0.117566330747039     
   1.22926399054440       0.511709194756793      -0.973069757194696     
  0.759833317664515       0.387131167779827       0.286389241194191     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.01123316307362       -48.4615774216412        10.5009875528439     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.47026701508705        2.96223052575010       -22.0734199806745     
**************************************************
     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
--------------------------------------------------
  5.010990011308739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71090926102724      -7.942909278561741E-002  0.117334250991316     
  4.889620709011956E-002   7.85267326242600       0.123163211466188     
 -4.030438234692755E-002 -4.389841415782043E-002   7.75776747312855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04280385751835        5.43812863279722        3.41884410095813     
   2.98409059084739        5.72493396582391        3.91353494228575     
   7.17452053069115        1.48674751122480        3.73240715134722     
   6.87302936584851        5.44044452058681        7.50633541569873     
   3.11245503858928        1.73671205131847        3.97703982207985     
   3.15772462813510        5.48618078727757        7.80152513497537     
   7.12328618556472        1.61313758928468        7.64761570722014     
   3.19821137409146        1.73161955691379        7.71956866391053     
   1.20662929763897        7.67712087660040        5.74416297728823     
   5.15498452712698        7.61605921844699        5.81603069894565     
   1.29822936505756        3.66736276347429        5.73280067376405     
   5.13962866541079        3.64904007920221        5.65921726941187     
   1.37504176938775        7.68440808789057        1.82368720528337     
   5.21858692753530        7.48255367577768        1.88316929031568     
   1.24014088472771        3.69399184697425        1.80799552913450     
   5.11335138662135        3.57789022549846        1.75771168881593     
   1.14403620241881        7.38266355009307        3.78813012062472     
   1.65249064939396        5.63551906672771        6.03628120414926     
   7.09565834893160        7.39670488348231        6.13279562712730     
   5.55942608434141        7.24480925027778        3.92820416807585     
   4.83045102687937        5.61449455505089        6.08781836745240     
   3.21408935007330      -2.924358706742092E-002   5.36035893704848     
   1.45277424197526        3.90564843330979        3.74640191303128     
  0.983671065330288        1.70022111335120        5.42217476574576     
   7.21279371524781        3.83289856437230        5.51529559796422     
   4.93600029794661        4.06522209338080        3.76608102144498     
   5.40348668418007        1.78511635586794        5.44673393442034     
   3.22443068419110        3.25136038928884        5.81441548974774     
   1.44958007197881       0.114530992402113        7.54552534383922     
   1.01859110388693        5.64573248923575        1.55304752838959     
   7.01682201052078       7.103978985328718E-002   1.63004859070774     
   5.06292558743323        7.55818066565158        7.88641828470925     
   5.49628008011534        5.55205643250467        1.57065182718587     
   3.21193741880799        7.24631327355485        1.83379219688803     
   1.08531775918309        3.28544645803881        7.57385062908265     
   1.40179846936215        1.68381430013191        2.10183746365388     
   7.00516087551960        3.21057003280048        1.94214793899695     
   5.26514361697221        3.37766523062033        7.62289721884525     
   4.71018823556179        1.64173806897963        1.82208032279693     
   3.14980543898788        3.76883155135780        1.48317775343459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.684775967624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.235618671801193      -4.299793934741676E-003   1.26140732743744     
   1.35665443267540      -0.208457569256712       0.551379205821740     
  -1.24655158062766      -4.676143276257502E-002  0.111921179051507     
  0.848355928965374       0.339323305455785      -0.411384695178610     
  0.913720546144249       0.827743987372181       -1.90152813551268     
  0.331215113170949        1.55785442067694      -0.564954529694115     
  -1.08053591628190      -0.421821544051817      -0.570929013482004     
  0.229866000562502      -0.562953112508716       0.395051346354932     
   1.77342451089158       -1.91036410342438       0.686214612571179     
  0.736806669392581      -0.989007033754931       2.134510588863817E-002
  0.222241144020601       0.299954710313064      -0.745190554703019     
  0.207789706278722       0.471702594842353      -6.654962427329686E-002
  -1.15222721453567       -1.02722671949090      -0.409664179786459     
 -0.905513954115614       0.865726924655398        1.34666916094837     
  0.184419864313235       -1.34727729168265      -0.682512605085444     
 -2.270886734244965E-002 -7.267805159864996E-002   1.10151224774129     
 -0.130429601271845       2.596959606529367E-003  0.177550337618930     
 -0.706885680220963      -6.499364496878823E-002 -0.490356850229626     
 -0.903058439138170      -0.125431469851140      -1.755836607289282E-002
 -0.749499804189631       0.777849497397989      -0.703067222911890     
  0.148704801297262      -0.205490023653550      -0.419694528632837     
 -0.313198562224739      -0.219146047319461       0.489393476402160     
  0.350774416130628       0.130090964249303      -0.455687862864584     
  0.304697040881007       0.684940736708633      -0.457774437028647     
  -1.90064005475516       0.843841646395585       0.223161832997164     
 -0.187633009565119      -0.698395565964790      -0.422508279974494     
 -0.198965965371837       -1.43287536235948      -0.147566327386496     
 -0.454120782420788       0.560691166654634       0.215298558731907     
 -0.341960038637805      -0.140617489373203      -0.381940370032822     
 -8.900140701446170E-002  2.698601000690683E-002 -0.264064916023929     
   1.29517552134378      -0.582102203603512       0.801897346975290     
 -0.701367211126840       0.964062578519144       -3.19582353249904     
 -0.110049562229497      -0.629342582598556       0.447419908266752     
  0.451051832155708      -0.420140699140848        1.52581054907572     
  0.302841328217608       0.704116464898767       0.972350160755572     
  0.785086801408480       0.920179702535058      -0.147330149764756     
  0.379297663872468       0.738354001292454       0.560842353946190     
  0.278596479936101       8.474750013622395E-002 -0.479469185050511     
  0.284465379037973       8.519906223404275E-002   1.20928430028840     
  3.668994418866240E-002  0.223033270231082       0.839024961867452     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.4530378510943        31.3055993072535        32.1083359877474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.44741775437034       -12.4731637293303       -9.57933579188218     
**************************************************
     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
--------------------------------------------------
  5.010990011308739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84289260959407      -4.229702060006102E-002  0.120313922367910     
  4.821816350960308E-002   7.80680442475046       0.198501487581727     
 -4.075344068998141E-002 -4.438751603726539E-002   7.84420199981768     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57041520967022        3.33855430749671        4.95508038794171     
   1.65702927039524        3.54201333025838        5.19239447935388     
   5.92714243966348        7.30862058568480        5.35447977785066     
   5.77989035047092        3.20574371049769        1.07655823816421     
   1.74503046094897        7.17654384603232        5.24893235117064     
   2.02274130623721        3.25159538725061        1.17602093329164     
   5.92741140872068        7.20020471044575        1.55465490107363     
   1.99760440227855        7.02943310876726        1.22757597103737     
   7.78763733678653        5.11244452601774        7.28033622392343     
   3.94400296881201        5.19151093022364        7.14146125381850     
   7.77674779152385        1.29761722150880        7.14286041483584     
   3.72798428747966        1.21031061501918        7.05093860800452     
   7.75641610109697        5.02783614865094        3.19755175214552     
   3.84524693786153        5.19592041694910        3.39107725936340     
   7.80928848383879        1.34994560237693        3.15928622860335     
   3.59356833979637        1.15980246094246        3.22698717560558     
   7.47121093862216        4.87476980584103        5.40810445280738     
  0.171128743544336        3.22345382895560        7.32289350745919     
   5.81426058013710        4.99265036439467        7.53611479332143     
   4.26630823609976        5.55234852717959        5.17789993649606     
   3.35113787999068        3.29669446398301        6.73981747353855     
   1.85565856016411        5.37598599162743        6.85736545755940     
  0.101325589194942        1.58303971290651        5.12985405924539     
   7.66801699143033        7.24668652251821        7.09830512488952     
   5.62063206906017        1.68800014313065        6.87779593817018     
   3.43405780988454       0.649849795441114        5.16938214874723     
   4.11259954332087        7.08450489561216        7.73786906140979     
   1.87756002723462       0.895661671097111        7.34672787927836     
  0.408195239269054        5.37751566535232        1.19737546077026     
  3.038981774582900E-002   3.33998702965519        3.15130429410236     
   5.73387799826172        4.80376245820040        2.93597834049039     
   3.43527884842381        5.02855660031427        1.24883040870789     
   3.63629204781115        3.23693024643479        3.62781271468090     
   1.87502020636434        5.34373396080198        3.54824371869579     
   7.54081019099436        1.25037097064386        1.21402820289126     
   7.49060209761266        7.04486122374105        3.40119350682425     
   5.85599675292885        1.55638038954347        3.25580146591746     
   3.84821504346097        1.63043525719115        1.07561733286518     
   3.98856496607852        7.18609783048798        3.07957997001592     
   1.80876091005006        1.03891274833144        2.86693585485715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.011845398731     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06459937896369      -0.513788417271724       0.731442923222215     
 -5.512481181078347E-002  -1.28394253811820      -2.776267042870069E-002
 -0.591250098176266       0.158473455292597       0.261277610459600     
  1.616902980037524E-002 -0.903861306403635       0.618394360716833     
 -0.791827232078373      -0.221863805352020      -4.990771089474114E-002
 -0.632048410802022      -0.638528304578696      -0.367057961130846     
 -0.350078751154927      -7.459926632263025E-002 -0.644321394439143     
  0.667203029425095       0.391661808047705       0.689676397141957     
 -0.655151503860155       0.409322432002352      -0.266972735055762     
  -1.36287604237718       0.508598064256510       0.364969552731455     
 -0.175794612242894       0.481527746774194       0.255732296556836     
  0.131303802299000       0.506402835764690       0.239126557795929     
 -0.404806805534221        2.94208801465122       0.772460911611408     
 -0.438635221754889       0.533846039249445       -1.70237793967465     
 -0.798400460777126      -0.235031294362559       0.331536756343742     
   1.37956573110257        1.60545856245839      -0.362380208071685     
 -0.464595309430437       0.934479298405799       -1.20891004085475     
  0.135400317069670       0.464523126895873       0.256533400982351     
  0.102920413384520       0.155689575555585       1.486430291791882E-002
 -3.970595198734307E-002 -0.455158122030835        1.09347427223219     
   1.40401946890675      -0.392546558329734       0.590272323769899     
  0.735985021620459       0.857194418401240      -0.175159125957544     
  0.171328357728133      -0.689248541842832      -0.929469622868102     
 -0.963984034433084       -1.59300733990659      -6.891881195088506E-002
  0.499764729764711      -0.684762152769090      -0.545288087557646     
   1.87555987701497        1.21160056869147      -0.426126069146983     
  0.164201680494609       7.406727347708822E-002 -0.759184755081040     
 -0.573483551283391       0.483048342150576      -0.971263411533287     
  -1.08733155490572      -0.573659205481580       0.561631056596657     
  0.852323337184945       -2.24705947750933       -1.00487639430296     
  0.476551318772312       0.716011385380066      -0.349504277844063     
  0.974126463658997      -0.421808780640531       0.582352315590083     
 -0.759776523906159      -0.745491046682251      -0.562960492122354     
  0.140059014857193       0.326682092663594       8.447215173913974E-002
 -0.556261431229299      -0.385091270230133       0.267844671523600     
 -8.422640436596997E-003  0.177675055753670       0.704983671527659     
 -0.814084305754078      -0.940867170162575       0.720966315565142     
  0.695500371979233       0.474612620094027        1.52871193515045     
  0.504878636396715      -0.761749992730639      -0.614736784505169     
 -0.450796503519863       0.347689119330942       0.367423118161474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.41649374302734        10.4785154748174       -1.20325052183975     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.846878597309067       -18.2340103016328        1.85279940237410     
**************************************************
     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
--------------------------------------------------
  5.010990011308739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86501090020035      -2.017974669799432E-002  6.437678185749082E-002
  5.034199459104684E-002   7.93151170255584      -6.066739253998708E-002
 -4.026470824690914E-002 -4.385520223042876E-002   7.75013102218515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64398875608120        3.37294777511981        5.03593813424722     
   1.80501299416400        3.41379203086762        4.76259235866670     
   5.72588677509291        7.19169715099008        4.63540442866515     
   5.98311780425708        3.13226377718976       0.995603983684546     
   1.53280798253035        7.30478127174920        4.65363166141725     
   1.91226752850982        3.11063049468489       0.707584248244582     
   5.75558148958335        7.04861500903665       0.767497417071856     
   1.93496795138407        7.08864017625052       0.822851580121956     
   7.72950286343590        5.22493293028482        6.73268923286359     
   3.69151623978558        5.20736500797911        6.67806906004059     
   7.66581148978438        1.24452109182722        6.77410127524374     
   3.65644930650799        1.15485870673651        6.83788036446699     
   7.84340867706577        5.05483564182481        2.88774485674953     
   3.84268006748989        5.14238566427340        2.84719782270348     
   7.50661120320678        1.36390892565079        2.89448807196834     
   3.62360284968661        1.19598322202503        2.89334012405992     
   7.26436709788340        5.02247542180103        4.83461129394856     
  6.052719705520315E-002   3.15335665433110        6.96133363060355     
   5.69192471405916        4.75554258725633        7.12491029294007     
   4.20528851628507        5.46377366072298        4.78405341280252     
   3.46811293422432        3.19056806808700        6.37179656739764     
   1.72989708813413        5.46776375545756        6.34917388957011     
  6.103500439574295E-002   1.60966179976968        4.67832426691740     
   7.32817985985807        7.13502642974857        6.42879616442309     
   5.63673772859190        1.46574440004770        6.43627215475813     
   3.23183497781071        1.04327190157233        4.89268217636181     
   3.99225156483131        7.05170257322054        6.92197919443151     
   1.65413260100835        1.00006964732422        7.02183192358760     
  0.169871623413536        5.38701297014421       0.720209555754871     
  2.932092202170480E-002   3.23613416508520        2.47086019812919     
   5.72512901869678        5.13256128177166        2.47188319018462     
   3.47466296926051        5.15531390419662       0.942793797514113     
   3.85209678403881        3.27164426695766        3.33126669811951     
   1.87262914567903        5.18899744868352        3.20595905271594     
   7.25158999241485        1.06908845729105       0.957468687469729     
   7.79154810603683        7.11825449941954        2.90625871990097     
   5.66220097483656        1.16440493493955        3.33330316563949     
   4.33760739073771        1.46377356612765       0.871142368622432     
   3.85536924317032        7.07504010046746        2.73945219879132     
   1.60977976937010        1.14787291595969        2.33308789214038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.836690874625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.216613738877024       -1.44583971662291      -0.930749670155765     
 -0.239971915153291       -1.06621166839912       7.949300468924468E-002
 -0.254332366107733       0.305570710762719       0.277816588661908     
 -0.742396802242428       0.575398332999785      -6.893432871258642E-002
  0.796111146638332       0.190931025187898      -0.231549382002252     
 -0.131734960703209       0.254960482498754       0.795304652808628     
  0.754548911646635      -0.136698764858380       0.772922057766935     
 -0.857763732762471      -2.815780309008604E-002  0.985274081377063     
  -1.19102531647031      -0.957441653311081      -0.431817082483783     
  0.770155311101959      -0.906578020773543       0.471496867198860     
  -1.74488944424700      -0.627213501239601      -0.311728532651606     
   1.07087592801759       0.325207272673481       -2.11881678801399     
  -1.67389412995876        1.51416804528127      -0.888938065212767     
 -0.465193483394596       0.657540002032777       0.495410688732023     
   1.50239322718608       -1.84784872318583      -0.713439946425197     
   1.39352723280310       0.409319736608146       0.924225476461160     
   1.13981118939915       0.118979274689072      -0.471981370249571     
  0.209627465933276       0.679801475177076      -0.160450899850646     
 -0.103908179269122        1.05258651153926      -0.835694276639012     
 -0.728807589115299      -0.970031933764991       0.494716547643500     
 -0.217762013781043       0.383893804008107        1.31169911516526     
  0.884080472722230       0.512413010931157      -0.392252172016052     
  0.384112504720709      -0.365283589527634       0.838518602235652     
  0.644630802559676       0.623660510860484       0.290186027484648     
  0.475232262950003      -0.322987130926457       3.154099739009750E-002
 -6.373491020154162E-002 -0.409677531617403      -0.901849219111768     
 -0.306595596794055        1.64057213159198       0.324780058478363     
   1.02570642143596      -0.688650862751383       0.445093121640707     
  0.368461333628980       0.318762118507222        1.52392405445547     
 -7.279762534703291E-002  0.504938109935973       0.327121860502626     
   1.19390906276572       3.963529910500374E-002  3.575072606320744E-002
 -0.746948040048552       -1.02241703106330       -1.18900308048935     
 -0.722686921589612       -1.38114920903753       -1.11101078160434     
 -0.282450368140338       0.293769554944180      -5.522410698505532E-002
 -5.690017049586717E-002 -0.177320777756530      -0.319414953235045     
 -0.569221734331095      -9.890224727416352E-002  0.688044202702857     
 -0.496690668987500       0.579735049317841      -0.608405535051003     
  -2.20154060165220      -0.502176745822510        1.03702540392580     
 -0.432555569889353        1.62607165044537      -0.846471757136904     
   1.91245622033864       0.351010111618085       0.438657355292097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.0954770758452       -25.5181126883397       -7.02047132647980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.69155381465562        10.0310628192350        9.36015004539847     
**************************************************
     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
--------------------------------------------------
  5.010990011308739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82243240942352       7.888434289752490E-002  6.368973244651642E-002
  5.075629400853084E-002   7.95773699118609      -0.108903119380291     
 -4.001002483275164E-002 -4.357780812728661E-002   7.70110968526667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59951092934567        3.34782507802772        4.88472902469455     
   1.68159326929451        3.31975517263127        4.67110268355809     
   5.71167032166147        7.34168103834299        4.49785152264620     
   5.74875206933235        3.16424606960025       0.905986959369365     
   1.49666116180218        7.16518391449397        4.58449010373273     
   2.01484924394969        3.15042593012559       0.700938896531600     
   5.73940803711948        7.21698287759919       0.745063387920142     
   1.80814318142265        7.13944010580021       0.683949205640399     
   7.62770477850803        5.34232217291838        6.64987468011727     
   3.71739044456365        5.32820328929682        6.62999714836754     
   7.63257084133967        1.30400090434113        6.61698443306555     
   3.75640102694875        1.15054412375587        6.48989601072916     
   7.61779456735965        5.37866568593002        2.74425768156747     
   3.70249036221211        5.24292523040780        2.73920248907745     
   7.80262980338927        1.33821326919478        2.72203070187805     
   3.72769280911728        1.29066702962804        2.76495040516948     
   7.55249773250120        5.11909625158838        4.71424863434283     
   7.65040524557934        3.39702297266745        6.67583244154399     
   5.62346841569230        5.10895527291214        6.90776103700222     
   4.00594479782244        5.30046809938038        4.72557100464731     
   3.55549755504554        3.17612582476101        6.25794724782032     
   1.71622067987913        5.43265293415918        6.44067746597637     
  0.191431357480118        1.38461657938334        4.70887417375799     
   7.43627219967396        7.25710245582761        6.33974388217827     
   5.62990029619670        1.53361185690130        6.30496424851795     
   3.53073237086292        1.04868440785067        4.62337520086082     
   4.09054499919356        7.21317783158548        6.70598059976918     
   1.63846689104136        1.05004190443470        6.88992470614279     
   7.83756585350004        5.65212195295087       0.810768038069149     
   7.55899523588350        3.29218040848827        2.63013550774705     
   5.63366902141113        5.42027053513478        2.65616581849535     
   3.49296925198179        5.09760972904185       0.751582615589548     
   3.63303195126357        3.35283772897883        3.03966229200850     
   1.73302891957106        5.31885593992314        2.97243766413823     
   7.20854549533903        1.15356249358680       0.844481081233650     
   7.48705161577084        7.44734733404939        2.96377363777431     
   5.72238335098190        1.42583598287252        3.22439725924780     
   3.94035827297400        1.59103840989979       0.655481667683822     
   3.74854172578569        7.01517652511156        2.33450322952556     
   1.71733506631134        1.35049441878372        2.42525272321741     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.200306035411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.354263869939658       0.545303753709381       -1.18930174164312     
  0.101164513118249       0.214732224821794      -0.256045651943117     
  -1.07865641011155      -0.182401884703494       0.715381280852358     
  0.580319783057236       0.731298096130758       0.103817697809634     
  0.882168436101516      -4.164648860951512E-002  0.256181100893428     
 -0.723945527330775       0.293385401364165      -0.297686867371940     
 -1.300780116291279E-002 -0.414702336316103      -0.119323633928369     
  0.536540918638576       0.366935053297570       0.269666287184196     
 -0.977132093376415      -0.853389332720593      -0.506440220182814     
  0.104082536007275       -1.44107850070383       -1.45388545972345     
  -1.64153119482265       0.259936293325820       0.262238396815648     
  -1.20165557476811        1.18992167731785      -0.141680091961191     
 -0.374269352377474      -0.785670142505891       0.452819580100649     
  0.640199673058764      -0.913702531745632       0.501545467939023     
  -3.94216867909634        1.24399096454909        1.19165516548663     
 -8.731749431168515E-002  0.208535929379447       3.561105565122138E-002
 -0.393350438597096       0.310600824286938      -0.729423918703935     
  0.590924037705093      -0.902389816961685       0.975533878382422     
  0.669797729133852      -0.470203677878994       0.245536864436282     
 -0.219804442341793        1.27591092530052      -3.315567425890458E-002
 -0.864666305314786       0.263860677395089       0.741376429826707     
  0.842764065637738       0.507137577381944      -0.307769756369125     
  0.475249640279476      -0.136727574029396      -0.665897938412783     
  9.861258147697283E-002  0.651840984556799      -0.243324404247605     
   1.03533203829124      -0.543068607426748       0.455867637784322     
 -0.745519217403327      -0.741464912307178       4.360982632132467E-002
 -0.451846987545920       0.646394772518387       0.198836890711918     
   1.52874666562313      -0.472887088275415       0.359914518704516     
 -0.172136762430915      -2.817413917168415E-002   1.06025932886465     
  0.555158778492481       0.383082693963748      -0.614113394219846     
   1.20536054637501      -0.442358726377595      -0.604637606644206     
 -0.421633044578146      -0.851382877264461       0.758917245714646     
 -4.858227571119220E-002  -1.46469268864532      -0.950452409764496     
 -6.273647191195160E-002  0.127601146591143      -0.186877967729799     
  0.338049482888848      -1.179435896488704E-002 -0.140895383306869     
   1.13262330011824       -1.30571322819730      -0.515914728697709     
 -0.906838427656952      -0.278105257747706       -1.08491618053593     
  0.259598263720132      -0.315379006605435        1.93763645187569     
 -0.457141823256498        3.89295099860871      -4.149195611935452E-002
   2.84928279652613      -0.525057936212813      -0.486786442679928     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.05348181613855       -26.5109666564729       -7.19610226471039     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.72800133923757        11.6492251005199       -3.80190762253372     
**************************************************
     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
--------------------------------------------------
  5.010990011308739E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81585089702404      -6.665120931697691E-002 -8.263182047635141E-002
  4.842072207936556E-002   7.85655991316339       0.220068814955519     
 -4.004686724212034E-002 -4.361793585672626E-002   7.70820109390166     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.35407578479769        2.68745168697646        3.92596476886156     
   1.52464797324418        2.53083856093039        3.73560101734690     
   5.52316882029339        6.45244660261725        3.86652730292430     
   5.20134974050776        2.67829272014599       0.104140421415685     
   1.33447455780349        6.67081810541566        4.17000666498838     
   1.40999888376990        2.66181631166207        7.68077158952736     
   5.21409533847104        6.61469249156850        7.79727971773696     
   1.53776072132174        6.47164996544060       0.317584652676124     
   7.27769714056908        4.54967522408589        5.76571469847112     
   3.39972914289663        4.58800531539978        5.88095121431719     
   7.07448732205165       0.563904912904895        5.72604858687583     
   3.38102841415009       0.723270322464614        5.70599060618053     
   7.38975004365814        4.50163742659636        2.05902586616365     
   3.33245604955004        4.59197626568659        2.17310571582522     
   7.32997970430138       0.478501717946752        1.78228197904758     
   3.45102974312910       0.647227741631386        1.90701814750040     
   7.30522250168023        4.35692072673085        3.97295783306895     
   6.82479367955526        2.47560519858289        5.87722169834416     
   5.34450303025932        4.91289290883380        6.13084336614176     
   3.63460434510269        5.04453887496430        4.06321634878715     
   3.57075007505932        2.65102316962777        5.39430271199337     
   1.47156900343376        4.50499573589656        5.87299313980592     
   7.34217674103299       0.902068294872225        3.78455978878222     
   7.47478091138925        6.38673586123330        5.68301746817314     
   5.14458015501351       0.292923237676705        5.60910298201100     
   2.85183931610037       0.506704304589553        3.76756100858854     
   3.13771885938627        6.54046601630244        6.38614790045500     
   1.36398067514008        1.03282321860156        5.78205833987233     
   7.45545473296202        4.64123922928742        7.52468514155461     
   7.61787675408746        2.61299821771221        1.63790589532150     
   5.45470448389602        4.32448433855852        2.01383980546889     
   3.31793078983388        4.13811786861227       0.156400456887650     
   3.26636078593572        2.55886061561256        2.30105672847329     
   1.48932621216445        4.68995382758267        2.10885082016098     
   7.06959222192556       0.435781367511546        7.55680816717042     
   7.19004974343206        6.43447173305234        2.10112037091648     
   5.43744000039828       0.828344714348130        2.08884982682932     
   3.49536234516467        1.07210509256166        7.60316992614020     
   3.64913399368891        6.36738927036457        1.76948565043784     
   1.47591539145171       0.395303360841129        1.59617043454538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.608554538092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.590078680171775      -0.552414923967974      -0.647787864779254     
  -1.24700741570344       0.298063471378224        1.54091930879136     
 -0.652448256070547       0.190742121133587       0.867922718297145     
   1.52458144434807       0.727049250652533      -0.201116938450059     
  0.932437180162011      -0.664020105950541       0.277617528546745     
 -0.587345354947374      -0.491664922241051      -0.751559804546037     
  0.900272313147254      -0.961474927224217      -0.779027745449131     
 -0.794752815556397      -0.279544462166418       -1.17038717331948     
  6.873537071072698E-002  -1.36239523824013        1.31102287110405     
 -0.321876476733758       0.506678069551880       0.746110549412783     
   1.37977890431438        1.21168261885766      -0.434836198348542     
  -2.43305369660974      -0.377996936783520       0.183631861336907     
 -0.246331900411368      -0.389896436117463      -0.945115839555991     
   1.66958598400188       -1.53208165620015       -1.07348115707098     
 -0.181526551111426        2.44472490367113       1.884977129442389E-002
 -0.816129304932140      -0.262001326482598       9.921756796076309E-002
 -0.319506534824303       8.970178652920004E-002  -1.99175220896603     
 -0.191547924979104       0.699620078401193       0.245140200242854     
 -0.594588266821313      -0.324016180848339      -0.664322248106296     
 -0.477021096263761      -0.153324820965792      -0.728950607849532     
  3.060878339144744E-002  0.113335266007651       8.393023051458001E-002
  0.304310698282351      -0.647740199615649      -0.813518120470127     
  0.367911175677897       -1.49790399428845      -0.376080837388701     
  6.762186378954659E-002   2.43374667583027      -0.623378383357761     
   1.23266336191894      -0.359075941984055       -1.21120458826573     
   1.61719591853566      -0.944292018489010      -0.104384845239218     
  1.216304786269138E-002  0.441904494077807      -0.324562380552087     
  1.796932033120250E-002 -0.341400371747757       0.655183265521754     
  0.162539180066343       3.610326564472598E-003   3.24997428841538     
 -0.164069257008325      -0.821721551342502       0.424434822695662     
  -1.14557822762634       3.720867981277388E-002  2.624174553012271E-002
  0.159982393997899       0.618261240600827      -0.148785010294223     
  0.533020712018943       0.448950172817877      -0.344600084142065     
 -9.939785344621573E-002  0.413587295706706       0.496046918726405     
 -2.479515101084102E-002 -0.591247144714362       0.933889867703666     
 -0.191442143070861       0.399451623315726       0.473081776394314     
  -1.38172714854896      -0.694519717439767      -0.316222887142398     
  9.910937125162957E-002 -0.664942878837956        1.41231104747723     
  5.294639653796174E-002   2.52827563714815       0.237322924917508     
  0.142347974538777       0.313721968653907       0.367963683897575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.5304069215794        9.87793343421116        18.2395207002568     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4206921313763       -14.2783214006216       -3.95274091668044     
**************************************************
     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
--------------------------------------------------
  5.041622925969588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79187207146516      -7.654462826212828E-003 -6.036344129811182E-003
  5.003438446795418E-002   7.97787099908638       5.562444156851522E-002
 -4.041387300340576E-002 -4.401766834170105E-002   7.77884218035312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.14666283166346        2.74927513284487        3.83863489067426     
   1.20911785661540        2.60919802341660        4.00912827005793     
   5.16492980821948        6.82949157318467        3.80788932702020     
   5.28710283236916        2.50939102078412       0.130486022662450     
  0.961800424111800        6.66183514165699        3.66330077859006     
   1.41427712916225        2.80667435009935        7.71595400700671     
   5.02086644150206        6.62458335517015        7.69300499005427     
   1.16477725543766        6.67641816716354        7.57851599919435     
   7.04949131563053        4.59985663895280        5.80950647213691     
   3.37804912225779        4.68941275593157        5.84478585900047     
   7.00951146050609       0.575400322568058        5.89658306931699     
   3.03895268266721       0.558045164507702        5.76299058218109     
   6.94103481143015        4.85799028182068        1.89454658921772     
   3.25012734243244        4.88011686040054        1.88535484836347     
   7.08649025676798       0.837155275531480        1.96826944553467     
   3.07201113882307       0.686435091039066        1.95956710746237     
   7.47086434206826        4.63411146044369        3.84851136961339     
   6.75747417640604        2.52982363636875        5.90088216241174     
   5.23398917646713        4.93349572411082        5.41646590412508     
   2.54254790958071        4.73404467251773        3.74042059999444     
   3.25293732570681        2.72675842673736        5.73459425616286     
   1.19598125705219        4.55737387118688        6.23072654372737     
   6.87399594605019        1.07933692763470        3.80970691767695     
   7.23792171002797        6.66112939634577        5.64204065156821     
   4.87899832457134       0.363319688032779        5.72775053963649     
   2.85039009376612       0.251815590289916        3.80449125327120     
   2.96516329813158        6.58347892030239        5.97938866688410     
   1.11494775902472       0.878422121683032        5.89033043225675     
   6.52355949544528        4.80165708005278        7.68134130453096     
   7.36745527422906        2.74919325717567        1.66020795881727     
   5.06025879438910        4.61054713312465        2.34789332879880     
   3.70889466307821        4.45859087013696        7.75906388656665     
   2.76928714520497        2.80332731107583        1.98135144445904     
   1.05715191302186        5.08798617864789        1.52425635403762     
   6.78366232978229       0.176912295548222        7.73002756746164     
   6.73890261185150        6.77408876571708        2.07132026079767     
   5.12802084359017        1.12107063111666        2.23467572885348     
   3.15355673640342       0.993060575492208       2.770178747445721E-002
   3.55449115178287        6.73194857932183        1.82078647100702     
   1.22776921974697       0.462630662160472        1.71201306139394     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.299342210899     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.688901837158714       0.460329937099890        1.19978081630617     
  0.451599799266098        1.47667973277864      -0.927144299241633     
  -1.15427498839874      -0.103564481637821       0.460387858571339     
 -0.836026567488448       0.900648450448660      -0.587173145994361     
   1.76419533110431      -0.839199525164574       0.105116831964990     
  0.155159710481517      -0.461823137390632        1.07497179450845     
 -8.945445896958351E-002 -4.527484768948793E-003 -0.237203230428072     
 -0.441956137890699      -2.416349464742509E-002  0.561621145085521     
  0.356658634636145       0.468728919781090       8.317193676019706E-002
  -1.55452122741051      -0.244838768094466       -1.18219784271958     
 -0.838763950697151        1.01659544087664       -1.57546142806468     
 -5.580782822340437E-002   1.27842739273317       0.387944365050157     
   1.23972465342179       -1.66069074766304      -0.413369428991873     
  -2.08353560345075       -1.74370048583061       0.916829744392181     
 -1.230819980424024E-002 -0.945284221574595       -1.51843211127307     
  0.460077689993594        1.08598908295362      -0.874936939987750     
 -0.911723983495410       -1.00420269860955       0.201293347667054     
 -5.368600747230215E-002  0.944541242092833       0.667836070704113     
  -1.58036980662696       2.685719969629541E-002 -0.539175771850293     
   1.01107720582187       0.637160894394843       0.503985425056393     
  0.176182388541164      -0.499562405025022      -0.904928134835984     
  0.130678042554271      -0.163456249244047      -0.120173184406815     
   1.61899350200038       -1.10185644504897        1.33920939876867     
  0.248049031143321      -0.253605273603471      -0.412296587923104     
   1.51439235523335       0.169431359906819       5.751297851948563E-004
  0.121354912677604       0.705206703622330       0.747024975318529     
  0.170206697465608      -9.338734269404191E-003  0.595022663711391     
  0.320492935642312      -0.265107626647105       7.995865945521902E-002
  0.761524779652436      -0.191661582799976       0.840641617318124     
 -0.619539497315368      -7.002381562442625E-002  1.017062848982341E-002
  0.939078520762828      -0.291903839809605       6.567428462481693E-002
 -0.491926246363867      -0.116269496722196       0.296682084533634     
  0.465662604320112      -0.695261908900367       0.560915380053050     
  0.797554833016153       0.541999320612973      -0.564027024370148     
  0.168532044487516        1.48385420151421       0.750948287278410     
  0.189803204077669       0.383404179513834       0.614246320334326     
  -1.15587294543963      -0.374950190488253       -1.57833261017184     
  0.972349135079039      -0.551483860021675      -0.559300395174032     
  2.171196476800375E-003  0.413029132542245      -0.451080827680618     
  -1.44454419984102      -0.375291690381161       0.390596347028547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.84230612750368       -36.0111664197209       -12.5115647657549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.566131869215425      -0.200102706521782        10.0890476669968     
**************************************************
     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
--------------------------------------------------
  5.041622925969588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89038920871346       0.177574534276701       7.215909311518837E-002
  4.849003100790166E-002   7.77490337987874       0.106811982947032     
 -4.142564357874350E-002 -4.511966075947778E-002   7.97358727759976     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84372806505942        2.50388215136466        3.93304532622985     
   1.02664119921699        2.59103852151093        4.07627064771419     
   5.08663453261453        6.53624104559385        4.34012651716991     
   4.78294541859789        2.89679399262702       9.921013335981967E-002
   1.03702255343510        6.51661269834718        4.11389037489095     
  0.779223014248962        2.71297375048436        7.82195726757553     
   4.90825645774272        6.87184304785351       0.198802451857869     
   1.16570292954058        6.42365070783725        7.86331247225517     
   6.87543928829260        4.75248839278621        6.25955109197860     
   2.99842952755212        4.71929627204722        5.97923389113795     
   6.81251114740861       0.966405053385062        6.06475969585951     
   2.87455748406562       0.805224606777492        5.90076655220489     
   6.81954089865237        4.81729427281188        2.08413385231653     
   2.92123746374829        4.55652022269362        2.19986275844304     
   6.93263498656004       0.770181958256140        2.07238037171192     
   2.84291164721600       0.622427935598432        1.97614276035972     
   6.38057022522423        4.20888362895579        4.21323936407296     
   6.78051228065820        2.82418785662830        6.38835580535951     
   4.97533781128131        4.75722264466035        6.53709201179937     
   3.07619609595696        4.97930482272666        4.09994774388841     
   2.82043047986857        2.74633631640841        5.77673661517570     
   1.07385556485711        4.61817746768294        5.74285763916678     
   7.12959317305648        1.04867343300664        4.02471032056536     
   6.98004069999865        6.65701949271745        5.92604712769935     
   4.87657130017339       0.931262139209917        5.77766072690799     
   2.72188244766552       0.436524040433735        3.96017587707346     
   2.93614529318720        6.63468237288737        6.24423021897590     
  0.889363755086316       0.794168423300046        6.22129257785027     
   7.27248592557102        4.99370570465428       0.138966757315182     
   6.61149756691838        2.76862301133507        1.76738499991175     
   4.87306825383337        5.00871528980071        1.94196874034833     
   2.57332225607200        4.31172490605702        7.91178956820429     
   3.11570544281595        2.75900079660112        2.25654430912195     
  0.973783482096669        4.17398404495617        2.41525570995000     
   6.62042691390758       0.570246484435120        7.97784010387738     
   7.24964471991480        6.61493680395088        2.53089992010958     
   4.93409406562240       0.494427938281847        2.22953140390692     
   3.09198842323958       0.765885386851323        7.82312760598983     
   2.59822657126240        6.53864842188457        1.73893183261360     
  0.913529949053891        1.06335607750235        1.55295128362621     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.772030861895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.884638217069025       0.484831316647060      -2.063971545377030E-002
 -0.867511158183388       0.377789940662901      -0.524316397684250     
 -0.336738706045155      -0.444293983552346      -0.689580459415820     
  3.278488904421956E-002 -0.241743700419147      -0.154175768543704     
  0.249147760225890      -0.258966472619404       5.759192660759235E-002
  0.527909074822138      -0.715610657445475        1.32829861745765     
  0.196070091791446      -0.559872551721115      -0.386772724613546     
  -1.19126655352977        1.15177503754366       0.204584328209792     
  0.101687213016268      -0.339881222519782       -1.65714654139481     
 -0.172610853860343       -1.70233515421591        1.03963203959387     
  0.476748156428600       -1.29500350882675      -0.161686497484890     
  1.965869074531085E-002 -0.673600696958927        1.11123138995153     
  0.379853717967391       -1.84739881971789        1.08649067809448     
 -0.452508545878872        2.36208753649700      -0.848922144924885     
 -2.187612455371409E-002   1.08803138886324       -1.02329032855531     
 -0.325332683749376        1.17067139774112      -0.817522279732269     
  0.653084150588150        1.73043440768251      -0.152894379780868     
  0.102178548292222       0.219246780034690       0.369088718991245     
  -1.43472522231343       0.440308921526584       4.296983538009833E-002
   1.06953136951719      -1.699202794276424E-002  -1.06370573632550     
  0.743912746125114      -0.260347290880102      -0.764904854002199     
  -1.18339474552824       0.416377485558123       1.852711648774422E-002
  3.831414049574846E-002  7.663547391877301E-002  0.230177923192752     
 -0.294608191991285       0.165480232368058      -0.578631948408996     
 -0.241219187700702      -0.762814315664869      -0.293153246675366     
 -0.378596033408463       0.502239014009362      -0.463848721217522     
  0.464179410691118      -0.141807886149702       0.112216267049025     
  0.462761489462678      -0.299466611495132      -0.661688708237886     
 -7.013153643034647E-002  0.188493778957610       0.301172046232289     
 -0.655327151942731       0.339904745885143      -0.301111749360827     
  0.564386992555795      -8.041279525992043E-002 -0.421866336644107     
  0.647837206284562       0.465300777935427        1.05939745622822     
  0.612417704403778       -2.23067990087111      -3.589535365522395E-002
 -0.752728239837747       0.899771469124076      -0.225110884754608     
 -0.378144419942821      -0.219732319255580       0.549843175194066     
 -0.531981910475845       0.291230401781334      -0.202948870976297     
 -0.596781652552347      -0.270647622351610       0.353044897275771     
  0.596637997168253       0.867957013857562        1.71405262386173     
  0.339792458907662      -5.781285688893073E-002  0.698744973390385     
  0.699887115593711      -0.829069906573824        1.17642783263712     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -55.6971425558042       -26.7702396887463       -42.3982715868408     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.2336972706460       -9.13270659717329        4.36466762968005     
**************************************************
     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
--------------------------------------------------
  5.041622925969588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74044480075491       4.712724281975425E-002 -5.458547843931866E-002
  4.955024052954603E-002   7.86914734229539       1.654367407310336E-002
 -4.038038012060211E-002 -4.398118882377925E-002   7.77239548693603     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.28083242690997        2.40450794264410        3.98446868055742     
  0.404879471666819        2.53121664206323        4.16116228390119     
   4.11649465117615        6.55287196332490        4.01548707577425     
   4.06536812488433        2.53482480758521        7.73489825921672     
  0.293263112269765        6.53963081752920        4.03505683600813     
  0.385956498878129        2.80373141972348       4.205026396047686E-002
   4.12963159851351        6.62651488086808       0.226095278086046     
  0.267286173600861        6.78052286249771       0.274593340239215     
   6.16029693974348        4.59878439258591        5.93566306095928     
   2.29671932837260        4.64567341324932        5.90501195185193     
   6.08202662453239       0.654527687200612        5.96968214508913     
   2.15438878630201       0.638880912914615        5.92354916381727     
   6.20727860496847        4.53859848335499        2.16100646650309     
   2.34575438521211        4.59398101218475        2.03511916653837     
   6.21898407235282       0.606521650891204        2.11053301547672     
   2.21649030977157       0.717075027706152        2.16868010919102     
   5.92802676087247        4.37570613696370        4.02740503933481     
   5.87836449617418        2.55934424398787        6.23092577728708     
   4.11997098444327        4.69015941239671        6.32968438855679     
   2.44238830127115        4.91662133454422        3.92541400286677     
   2.28836025754835        2.68918204433932        5.70809318365832     
  0.329787806894403        4.61234800408111        5.64550172838177     
   6.45844797829801       0.885342239681935        3.95266938551059     
   6.14528912378831        6.64658491019148        5.89645353203152     
   4.08791218198956       0.618424971322013        5.68988543315004     
   1.79555478384478       0.588806460333742        3.99245803816706     
   2.26935393039037        6.54825606887154        6.19339041286947     
  0.284676970870219       0.841930662753702        6.36187132416402     
   6.71600499390322        4.79225517020787       0.171536481350936     
   5.92904991152549        2.55681626443735        2.04308640374146     
   4.24756209687989        4.69896823784291        1.68132214087804     
   2.03770688047529        4.54799743915765       7.682750779538444E-002
   2.45011708162644        2.64627153196011        2.34673072809076     
  0.427114424399217        4.52998894745679        2.38388909541975     
   5.81210462392090       0.506945435930093       0.136584860241741     
   6.30993457505322        6.52667231376437        2.31418410082547     
   4.07166053340165       0.545460704694068        2.76883785883224     
   2.46117573774635       0.936239625734870       0.206988088543546     
   2.14788951000166        6.65832243090319        1.99569067365814     
  0.393654033507757       0.818330725821083        1.56972702593048     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.581008486719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.304590923567383E-002   1.66477179197731       0.207027120659154     
 -0.220750584796824        1.43425270388308       -1.27385220612317     
  0.450063427841665      -0.898616989093195        1.04963776862486     
  0.228052716447477       0.864695815115553        1.10486590424977     
  0.545473793999100      -0.890222950642272       0.234775735486082     
 -0.249094615889768       3.520481743699228E-002   1.09714661450929     
 -0.258562799748701      -0.407862266882619      -0.753737957229259     
  0.767929730012709       -1.04500380964731      -0.955956318274035     
 -0.830073992900959       0.486696708933660       0.859512713529041     
 -0.846729460140769      -1.947843026916520E-002  0.200640031813284     
 -4.044052773662926E-002  1.079584037640364E-002  6.252628196760215E-002
  0.685169380542325       0.238108298044788        1.08539407700706     
  1.397300960869297E-002 -7.942476546048129E-002  -1.11896084060708     
 -0.900033302649873       0.463324098647379       0.106415158957003     
  -1.13385505825345        1.58754418392643       -1.07521299587121     
  7.508633710242085E-003  0.471941084214419       -1.09325048155376     
 -0.390797078331103       0.164516335757878       0.542363476710241     
  0.926973740796275       0.993246952490281      -0.673724037470660     
   1.76903347268551      -9.614695941518858E-002 -0.332917933212060     
  0.770571149383680      -7.211812322280217E-002   1.00144016388585     
  8.701436222425040E-003 -0.718136541297623       0.206311809418344     
 -4.246760344121573E-002 -0.474598333425769      -0.160987696673752     
  0.540199920528661      -0.593328670506258        1.54512772741929     
  0.403643863601104       -1.03661284865370      -0.773364484976709     
  0.110854579473954      -0.193430751155103       3.174847611336632E-004
 -0.516689109905198      -0.749800406485082        1.36544278701029     
 -0.371653774740074        1.10244954175324       7.825344980699496E-002
 -0.336773372740032      -0.466341470028737      -0.905777989571315     
  -1.27671513648953      -0.162906769204874      -0.539443283423481     
  0.172164859746109       1.592459738215813E-003 -0.760896677662382     
  0.587661639447304       0.391536993184003       0.467790791927092     
 -0.150074668447032      -0.560325508615989       0.585103673207503     
 -0.213029415115918      -0.159264791251375      -0.242357017473623     
 -0.694144117752029      -0.623092974103603       0.268933717579483     
 -0.533693773261301      -0.344582161825921       0.845402256260575     
 -0.301665400707895       0.709475629832354      -0.132873534273809     
   1.33779210149820      -0.752138394727731       -1.86948058369735     
   1.05363201850759      -0.421966593653052      -0.900518039924117     
  0.427338054895431      -0.248779618535788      -0.508251342861851     
  -1.48418696154711       0.405683418596634        1.14910652644693     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.05638700909169       0.427259652257912        13.2578155533637     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.09941126800448        4.64569725649345        14.9024410814743     
**************************************************
     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
--------------------------------------------------
  5.041622925969588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82795978602616      -0.141398385030267      -7.036930279219764E-002
  4.917315394385698E-002   7.88616802263718       0.110434752473664     
 -3.976786934283685E-002 -4.331405909173207E-002   7.65449971701066     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.02333909469719        2.56947484641191        4.12226478377952     
  0.240412703637026        2.34104400885161        3.97053021001468     
   4.24877265856104        6.58067258486005        4.13560623850704     
   3.87577851013062        2.66814426641042       0.296616717396842     
  0.455654483176155        6.37384722229114        3.99811858194640     
   7.61864324401912        2.55276476879362       0.129571416236610     
   3.84832856213713        6.53362790657120       0.190299456872788     
  6.775733655173558E-002   6.54879829793474       0.195103017927963     
   6.01335707804812        4.49051785528314        5.86577081199922     
   2.09800996396937        4.62685191014771        5.93487078767071     
   5.86341243009178       0.490570102444588        5.92719838108134     
   2.03788873551483       0.624228485543649        5.86038713456087     
   6.07113230768578        4.44629494065828        2.14782911447236     
   2.10117079191840        4.56371893089674        2.12761026972194     
   6.01796996946595       0.545936643201849        2.07055815620151     
   2.07745574882236       0.574273838364316        1.97852039420358     
   5.43298992536604        4.48087853317451        4.04920967207606     
   5.60004347280538        2.51622980078688        6.26416670914428     
   4.03077263397258        4.71388351164381        6.26495982332172     
   2.65818119930647        4.86883755702528        4.09129969253466     
   2.06346383758417        2.58587829564793        5.57250568051815     
  0.179018921504996        4.27928020607852        5.70188815955834     
   5.96985066015959       0.781912278924491        4.11552363745359     
   6.07714889457722        6.35489938777867        5.59482011572358     
   3.93220635699908       0.215692966766642        5.93010025458604     
   1.88520560262806       0.456329411850180        3.96954795715559     
   1.81191827878189        6.53662001746529        6.21662678781815     
  0.128700829093613       0.796609210353221        6.20698637794152     
   6.37425723182135        4.55228383286459       0.243475631078035     
   5.69735411237229        2.46199856844458        1.94702238398111     
   4.17633863187471        4.74946205515196        1.77235414207208     
   1.81800501941759        4.40002131213925       0.244049727225565     
   2.52509457013814        2.76730966090550        2.32968704032177     
  0.189646360860234        4.13591055213619        2.40057526433167     
   5.82604290155598      -1.948949537825270E-002  0.161238412878988     
   6.37459519882760        6.34664864163056        2.47579834806926     
   3.94568935514253       0.187925536541391        2.22505400810504     
   2.00665342751566        1.14210350878788       0.209695610411131     
   1.79258478086456        6.53267570622433        1.90579659996071     
  8.997722889418855E-002   1.01445986303557        1.86174988414332     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.336454979588     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.429609861989247       0.568933114297339      -0.241530321668826     
 -0.247682718576338       0.753095433511490       0.755512862239631     
  0.132645115775262      -0.900422672337622      -0.593596260767759     
 -0.185613263811216       0.957550324376097      -0.325998544050559     
 -0.900920385465532      -0.491457989995303       0.375466938838416     
   1.68845679381234       9.704803749794300E-002 -0.722351154786431     
  0.514362174429371      -0.628902059034114       0.819662283328083     
 -0.487185232795768       0.323120755664624       8.954164709250928E-002
 -0.508890491415844      -0.355749686804315       0.674023424548306     
 -4.966100602125430E-002  -1.64138462022095       0.565122554767636     
  0.812602098292835      -0.294697986951168       0.994341490221444     
  -1.26948292947644       0.763540616282526        1.52835895331930     
  -1.13636526835488       0.256704764775115       0.189254408564991     
   1.03351114584873       0.135511777984137       3.689048233287480E-002
 -0.686452724088846       -1.16214751311616       0.229426347636721     
 -3.814049645537251E-002  0.800610163170006       0.902242913722564     
   1.01994230497862       -1.54849744707047      -0.434315204439126     
  0.327584937598608      -0.661336394254067      -0.587201615064689     
 -0.280463311001219      -0.298647316852549       0.392570729931064     
  -1.99628735212365      -0.229964913251505      -0.869025520657530     
   1.34270076945397      -8.010759240284544E-002  1.789470822401604E-003
  -1.06061828837774       0.827172801452107      -0.771716622351540     
  0.307033158665348       0.272264463596468       -1.38844932385070     
   1.48817710046661       0.804900511937266       0.926274873214374     
 -2.761005039580838E-002  0.740005319934323      -0.503598162627773     
 -0.141865696410949      -0.305906457271029      -0.607282241646242     
  0.146773027583864       6.983677357129317E-002 -4.648722246749563E-002
  -1.41742082629988      -5.488123086635350E-002 -0.762617197702562     
  0.131124641331431       0.847073809815094      -0.623582377786655     
  0.172044176264171      -0.244396701331738      -0.166160390344094     
 -0.737532823961182       0.274474200649193      -0.360448639554405     
 -5.126371436140455E-002 -5.823985029830647E-002 -0.412881478807791     
 -0.458341302564293       -1.86108617204118       0.553797850157918     
 -0.214463161860172       0.607478380031689       0.680460154519840     
  0.331559974367032       0.967411808751430       8.784200632546255E-002
  0.545817411206750        1.17929038906314      -9.494847072207434E-002
  0.522703916187995       0.790114238867751      -0.960807364464589     
   1.45597734788973      -0.796869845787671      -0.460873558727889     
 -0.238967647323229       0.220364750078445      -2.892520542506044E-002
 -0.263482338287375      -0.641013148059059        1.16416796123508     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.8319882152894        10.9705630759023        37.9004371874847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.01210116021708       -7.71363902475612        13.3369588384076     
**************************************************
     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
--------------------------------------------------
  5.041622925969588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.67531254289639       6.135811987193520E-002 -6.174635155310455E-002
  5.080251604648584E-002   7.87997029452430      -0.212930185720739     
 -4.133373103173697E-002 -4.501955216547424E-002   7.95589599627636     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.49799955010814        2.45424851073103        4.42442564601151     
   7.25479937832895        2.38817783637796        4.10066242071565     
   3.08459444555793        6.49516574769586        4.40201875393914     
   3.48051664561835        2.68549459891119       0.443587539719151     
   7.23298172145120        6.26495227920119        3.95030835286249     
   7.33549477944539        2.42275691956860       0.162174144435833     
   3.48128074272603        6.68268474251578       0.305123018491850     
   7.20055629627148        6.23104057064266       0.197418621812726     
   5.37405451564124        4.57474149379848        6.24379957513710     
   1.44971364099839        4.38894065015100        6.26105088073575     
   5.17861156608272       0.634062167569447        6.41383570541130     
   1.27742712302160       0.503277666168228        6.47560635415693     
   5.24750606683592        4.60740399643484        2.30203303968038     
   1.56809409448464        4.40872631744572        2.32040698784549     
   5.31537755377124       0.642049094540025        2.36305581948284     
   1.58063136528438       0.559342584215958        2.46373305672155     
   4.99812865124484        4.84502476284281        4.34678077481999     
   5.60227213177540        2.54403959959397        6.14941143968820     
   3.38998764129993        4.16223681908816        6.44753329979293     
   1.49840700233065        4.57180036429008        4.33478480554480     
   1.19613272667886        2.45682734415909        6.21756966328865     
   7.14119249631879        4.76403619588023        6.04629692539729     
   5.42359442017472       0.625788488756111        4.48802834553880     
   5.30296157659791        6.44080093225415        6.84460240042429     
   3.26530660270710       0.618288930945072        6.08650160766893     
   1.05617691452205       0.365775233254230        4.42384994757206     
   1.71834740183065        6.42588743327708        6.38707164131786     
   7.17396392904527       0.289999298689661        6.76536193041027     
   5.54680413751699        4.24540649681192       0.340931199203263     
   4.88728509131382        2.72475621789262        2.58337267813743     
   3.39236108744747        4.72779177765152        1.82857295197805     
   1.30311649753526        4.30110515273741       0.350330175696883     
   1.91275108980415        2.49309097491006        2.58543034062423     
   7.18908363026025        4.40949269605908        2.68019630210720     
   5.12331977690330       0.721614896616295       0.496567308106992     
   5.65580008077859        6.48749311173114        2.21965759076865     
   3.32037186671055       0.332117707831476        2.72434561590791     
   1.84090007915627       0.681926243381357       0.460136286553185     
   1.27038271834173        6.52535925727926        2.21824055296183     
   7.10176081120089        1.01962089784244        2.18632861545701     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.908047563782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.316693641212202       0.500775604463540       0.663854635532853     
 -0.143766500244879       0.885941315852733        1.62068844320496     
   1.02008794948719      -2.179699108063934E-002 -0.250817824389651     
 -0.284891833513736       0.223772909080314      -0.172417875536408     
 -0.240262243126747        1.39946245671653        1.86910125109277     
 -0.558597514217191       0.201426339449029      -0.163194948635656     
 -0.675836970037892      -0.542618818229074      -0.114356334310874     
  0.888698987702742       0.598826849824109       0.260511096535346     
  -1.77382044947568      -0.906320618932961       0.826962390379403     
  3.552526123074032E-002  0.303243160575847       0.766517849046934     
   1.49314100796733       -1.02747248034502       1.497825123929391E-002
   1.82541572802261      -0.120308211816054      -0.640102680384138     
  0.168825009964508      -0.703131532273607       0.133627212552103     
  -1.14177683265150       0.713212107136805      -0.214705793343115     
  -1.56789581085516       0.163342551664732        1.76478105005744     
  -2.37604998200308      -2.021174275571720E-002 -0.780610354039748     
 -0.395472933812580       0.336964794445265      -0.362440651515409     
 -0.200044558202626      -0.177666601813511       3.974910056376687E-002
 -0.355884056483134       0.308316446526521       8.707568365604085E-002
   1.13023564104646       0.197287806720122      -0.710676317646960     
 -0.376348988574863      -0.313203229568079      -0.283038277330721     
   2.16090491151794      -6.737536208621077E-002  6.489161383285262E-002
  0.120051500526660      -0.612172232376167      -0.642371657853509     
  -1.67651911857365       0.263279401915518       -1.47591492660167     
  0.410374539660283       0.112782357130991       0.233631720876155     
  0.177033676681005       8.189826915616093E-002  0.186895022007132     
 -7.977270449520123E-002 -0.359832085725319       0.265391048367760     
 -0.592760863502604       0.415616856916260       6.217460542830622E-002
  0.655073000960306      -8.438957252846595E-002 -1.187974561445451E-002
  0.801623284480402       -1.25403830155266      -0.229833642667314     
  0.128448573165924       0.749585598917216       0.594754379647711     
 -0.725969013566131      -0.314147266052283       0.172725826740559     
 -0.919852267517251       0.526579943846483      -0.223507654740929     
  0.461339090694302       -1.37211501193879       -1.11942084092299     
 -0.678928451585383       0.761373893114861      -0.814261354158156     
 -0.493799072927911       0.694045084317053       -1.25914981724116     
   2.29391025789020      -0.960363728644685       9.874209866024698E-002
 -0.148015748492351       0.545917669974421       0.339875871059715     
  0.120305129528960      -0.995635762998516      -0.234990343860476     
   1.82714175690252      -0.143555767171047      -0.355113133618585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.8500722830782       -13.8918820068467       -20.2118721946198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.98868268474621        41.0557758640489        4.47569424519588     
**************************************************
     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
--------------------------------------------------
  5.106582484106688E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85775876951262      -0.183343699703532       2.465427587668235E-002
  4.978439369618593E-002   7.84666256575606      -5.632511846219925E-002
 -4.070881445707906E-002 -4.433891038265315E-002   7.83561236463883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09785664239925        2.48553349795256        4.29079698240515     
   6.87920131832858        2.28550178308415        4.40252649271478     
   3.15825321264838        6.52119114271502        4.52889252313999     
   3.01413578371654        2.41876872202973       0.499157480250109     
   6.93327445056426        6.28238163261529        4.44945725247432     
   7.14158208038403        2.24667315565017       0.383563909474687     
   3.20923311066279        6.34489297774182       0.463159946771772     
   7.10469480395761        6.06923213873941       0.423979324886453     
   4.99021643285729        4.30609768650713        6.36341195876931     
   1.10264825134938        4.46341450980616        6.20096585213593     
   5.12220693052613       0.449191691668639        6.60951911358768     
   1.06505653250034       0.534503244753312        6.36605976334435     
   5.02129694624953        4.45024954743211        2.40527577470221     
   1.07523420117648        4.52985107043924        2.49494233253803     
   4.97226179417221       0.382232503536046        2.48088329578286     
   1.05491177795471       0.512565630699366        2.58578176577982     
   5.23820879360929        4.10638649117753        4.37885734367179     
   4.91992722099519        2.33608526372741        6.58667130329853     
   3.18150469788820        4.40932382985942        6.10291299557266     
   1.07465859254801        4.84025278411060        4.25082802825914     
   1.22205830247531        2.51973951942632        6.07350538529921     
   7.00958308064983        4.13281638382627        6.56006646862252     
   4.78978003868765       0.491490861577074        4.42087406679669     
   5.30790427754116        6.33536488296801        6.28708192228067     
   3.13764909280677       0.369807441352904        6.80209923036519     
   1.40296292971989       0.488237005822153        4.59435893753576     
   1.09090303360534        6.44365766632377        6.42646574764754     
   7.08249402526898       0.502624253446890        6.09429097591343     
   4.96109203588726        4.42768487511982       0.402872742191868     
   4.42668935542265        2.45826454027878        2.23313977052671     
   3.04523005920917        4.86020053313598        2.63401148807579     
   1.53045287896747        4.23602823333842       0.349191811908688     
   1.60703709607045        2.49853383793949        2.58722707446586     
   7.04755075493199        4.10124621646372        2.02348147244874     
   5.47416522240833       0.393701413323951       0.636707989377675     
   5.33225016940627        6.30371013817975        2.55982378376733     
   2.95085721905805      -1.259947113625142E-003   2.32332968340734     
  0.872687879829825       0.820387241579668       0.471662730610939     
  0.397938349885103        6.56977170863120        2.22281314898879     
   7.05155250209451       0.909325509004401        2.74527816891189     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.886685391262     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.714532423269214E-002  0.333711223718200       0.848953252831414     
  0.402701526410580       0.926878732548343        1.26967462328155     
 -0.391110981900043      -0.520434272796042      -0.224442123446876     
 -0.163990973947025       3.834450138131724E-003 -0.903392722121480     
  0.682434620824961       0.140045267970995      -0.281188849144767     
 -0.577155661533174       0.964307593244700       0.326088056733861     
 -0.612046951794355      -0.644495240284302      -0.287862805074101     
 -0.588297475377468      -2.769907091226538E-002 -0.629215667112607     
   1.40552158731201      -0.809097288426257      -1.525767778424923E-002
  0.920101388041400      -0.653952060427361        1.20558677736460     
 -0.548757409839370      -0.125111475955389       -1.13150651604403     
   1.47354021736021       0.384533347586547        1.44724042889069     
 -0.545909857540022       -1.66233889475966      -0.312659943650472     
  0.775738359757410      -8.429234029614993E-002  -2.29854390131283     
  0.232436699654388       0.711619155073112      -0.258320568268867     
  0.314580869107539        1.03826505185335       -1.17860524856146     
  0.461562972589430       0.530552809969569      -0.607783751115170     
  0.270001030051804       0.156822494470931      -0.438707457188129     
  -1.40285882554332       0.879070796995355      -0.466077802371540     
  -1.45723737878840       0.241731245570672        1.62633342812920     
 -0.519778765941808       0.317548320463023      -0.152041194863582     
  0.673975935529744       0.418593770225641      -0.664342706914677     
 -3.531347694168317E-002  0.406666687904448       0.179124598720747     
 -0.660493272911629      -0.181280353355061      -0.138379738095722     
 -0.145327982735318      -0.689504648627404       4.780327055461094E-002
  0.174804499724986      -0.929582918834139       -2.64871912590990     
 -0.131529771837767      -0.516487516813819       0.516710628638109     
  -1.57585773992204      -5.156949832666623E-002 -0.263476636479355     
 -0.773878270203639        1.05681423507939        1.39914180072973     
   1.62143152762017      -0.552683945028245        1.22560428528041     
  0.589546310399878       0.259525415215543      -0.232029199080874     
 -0.882042764545948        1.10475219160034       0.683517192342347     
  -1.13681411747652      -0.139581589872126       0.147580406031453     
 -4.291708000330512E-002 -0.720403019470300       0.891063735910599     
 -0.374830629197661      -0.504965742359175      -0.395709351954890     
  0.202184476940095       0.763355388474065       0.150294308356135     
  0.542679037101885       0.151556590450188       0.194926505021255     
  0.371060996151347      -0.627377321922183       0.515102933839786     
   1.82834910040830      -0.434813832544754        1.45187741085723     
 -0.467052550806852      -0.902278930141564      -0.596621426563254     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3684982394914       -24.1807677977043       -6.99876614220386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.86239867454085        16.0427916326397        7.45444679241164     
**************************************************
     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
--------------------------------------------------
  5.106582484106688E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70825845963192      -5.623113560494579E-002  0.256562894444559     
  4.886691493130808E-002   7.80500137443274       7.056212068725908E-002
 -4.127882664202645E-002 -4.495975182760644E-002   7.94532802664932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.59005392216187        2.74435607292821        4.79809360251729     
   6.51011171091663        2.86722391865938        4.70250588105735     
   2.59325447368028        6.71997057263660        4.61061739078754     
   2.50493233686949        2.80738938032574       0.718796907210669     
   6.40395296967312        6.78978013990369        4.84064150486539     
   6.27654072188872        2.90414148640761       0.588903138127131     
   2.46574701832707        6.45796660924580       0.940149688913622     
   6.23078599414175        6.52780224093957       0.968292280217345     
   4.41593377588482        4.90974336192377        6.69828695381312     
  0.500652091029379        4.87243633789814        6.42742970635771     
   4.38275773945600       0.924927840672265        6.81527814446531     
  0.573218367307900       0.752789111891844        6.57910622164983     
   4.39788471682008        4.72302789432431        2.79081301363152     
  0.605796137201831        4.75409072847131        2.45214006209065     
   4.50584758425577       0.852796458860014        2.74668033551129     
  0.620546895347467       0.946441504320537        2.60182486388512     
   4.85630424046959        4.69271880141455        4.68692811515077     
   4.73727999809052        2.96090374297922        6.92540211656661     
   2.53597555850841        4.57965912815252        6.32270182247874     
  0.257592060355590        5.11276406404006        4.47552790241940     
  0.363565336214447        2.89786696566293        6.09963177502699     
   6.42448125607588        4.93387695421749        7.04108346007244     
   4.18033925155292       0.911091873478218        4.82327908922734     
   3.96034785734038        6.82928387408515        6.56332343461359     
   2.44722812310498        1.39059162155418        6.76882849710897     
  0.729401988939687       0.375099847812238        4.49080838469938     
  0.884862576815398        6.76347734898195        7.00585879374185     
   6.35897348237689       0.406065353321115        6.75556959899469     
   4.27631965321795        4.90454670348470       0.780823145472561     
   4.18145122707059        2.73296090442091        2.48668212399571     
   2.53877566424022        4.92569648397803        2.99506721010020     
  0.854116830720034        4.55338147153200       0.519209246897609     
  0.898740169376469        2.82885284990153        2.94015214750210     
   6.30436354917751        4.45701424170653        2.29454268465640     
   4.74681952337616       0.646082586244453       0.805483815167653     
   4.67851306474051        6.66600120477657        3.01544654376282     
   2.41946470882226       0.570466638128897        2.49140645033813     
  0.538705751701678        1.63595754140360       0.655467929389648     
  0.157689973840540        6.68450844075219        2.38501312328757     
   6.39537376696138       0.934574795846740        3.09221263940533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.066724044278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.189691188684330       0.516179407589595      -0.737444870464909     
 -0.508766246225625       0.100711489450638      -0.355840477051796     
 -0.238496654226667      -0.231977322303726       0.928893738398151     
 -2.671045382939474E-003  7.566878631566509E-002  0.227202077987596     
 -0.235132879189032       0.216201211732989      -0.336942466434985     
   1.34343523042615       -1.10524577878757        1.01458197277945     
 -3.756317215960280E-002   1.41210837070612       -1.24252941593316     
  0.555767331782182        1.11426147369187      -0.476278146659717     
  1.707765038456951E-002 -0.472316995215098      -0.419818167577051     
   2.01244862655099      -0.616141467449641       0.726777313514617     
  0.150240401901669       -1.07282441873043      -0.558752090882155     
 -0.261389538543371        1.63876193312507       0.687214431997587     
   1.39446966795726      -0.864547096548846      -0.235073574964815     
  -1.24340517799003      -0.238721027980611        1.43181749959979     
 -0.602199484614092      -5.219566311878939E-002 -0.116167514395652     
  -1.21940023564050      -0.586965739425513      -0.522191251600454     
 -0.405641851178478      -0.507474404441093       0.754855913814765     
  -1.14739746260402       -1.09719090934426       -1.51641942515028     
 -0.537552374392834       8.326225797571037E-002 -9.392929470306076E-002
  0.212691429567937      -0.551115874535698       8.146908135076338E-002
 -0.196587210307608      -0.486115732327846       4.585261039605800E-002
  -1.29771647989628       0.756425703313674      -0.232010391823104     
  0.498391593931344       0.708379909315568      -0.568969026439374     
  0.726775089824850       -1.03535501831757       0.779879117996687     
  0.616177948587334      -0.875878521859706       5.412965482528011E-003
 -1.090780695625748E-002  0.718995416747101        1.28414882147353     
  9.691691391901776E-002 -0.315634910828620       2.513003833830659E-002
 -0.103909240119397       0.555522042480516      -0.633339747638128     
 -0.897890869175958       0.531514717900328      -0.269990447181765     
  0.328668351884887       0.352754653299687       0.620817719364422     
 -0.521599904611449       0.573819649881742      -0.633860184914797     
  0.199376280109170       0.327043278367526       0.764109691240163     
 -0.249602774170421       0.656045230955770       0.559978456233942     
  0.800735832403175       0.139107166162071        1.39268690395152     
 -0.826812303817355       0.630372664577887      -0.327533788013908     
 -0.367454238659091       0.406018171361117      -0.294713920339205     
   1.51868806420237      -0.409067296437052      -0.428406078631739     
 -0.568378749399072       -1.78132935571478      -0.474316460358107     
   1.34342593846209      -0.170480192690490      -0.692707997120492     
 -0.139456839041389       0.964721788422321      -0.161094136759018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.7666015237771        8.29142593021447       -15.9826029874237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30457815388800       0.488967987463637       -3.98449746792180     
**************************************************
     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
--------------------------------------------------
  5.106582484106688E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79529498810161      -0.176391116896570      -0.127218398645005     
  4.890114491092180E-002   7.89654967451721       0.175844523332846     
 -4.040651883013587E-002 -4.400965837987180E-002   7.77742665283363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49004727245483        2.89409376111640        4.25698452963856     
   6.29178420308414        2.72877371834228        4.57909037525778     
   2.48912671361749        6.54839856626571        4.62799459199965     
   2.31062559139570        2.62041115672273       0.557628184758135     
   6.49764936017820        6.46380658423759        4.28263020593672     
   6.22417475078611        2.65423759684053       0.733428545300356     
   2.49886416193742        6.63624887356635       0.491591068028543     
   6.34994432415765        6.62797771024937       0.563716682069005     
   4.48998726829667        4.65855510762614        6.34070384365869     
  0.385341364866561        4.80918880117633        6.39799317868847     
   4.47638625474947       0.948107193941507        6.39921229022694     
  0.489878470197219       0.831841002212388        6.33016415267061     
   4.34606479894928        4.70739863760479        2.58289731293794     
  0.526609520165910        4.73291188772900        2.46078020709287     
   4.45718537037254       0.778248587476900        2.50685448301739     
  0.582897879387672       0.719506089943753        2.43870025066960     
   4.54523032657509        4.41435778977787        4.49889567028075     
   4.38693544709331        2.69074072173066        6.72442330330878     
   2.41545386191873        4.85225743879213        6.25801480132930     
  0.356190284232296        5.10003191920076        4.44911017287624     
  0.743784878672371        2.77637922294450        6.29240497893416     
   6.36613020072756        4.51877371266132        6.51895367229963     
   4.33753312493090        1.48572235457774        4.51231699300730     
   4.64227418988420        6.68812008052781        6.08776521565917     
   2.49183310312075       0.679064305893729        6.80683039218656     
  0.883793988343580       0.567628685505528        4.40483315691923     
  0.244931304273041        6.75641678614929        6.58624317372216     
   6.37359683511632       0.848466441639442        6.11611396309209     
   4.25549284590550        4.89635628993480       0.620689135643410     
   4.24734975862061        2.73864419339989        2.15905298445056     
   2.50712725529885        4.75501057014225        2.81984040549158     
  0.650962281609653        4.41919840714684       0.676886298800689     
  0.526171417216573        2.68234673912570        2.62399974917682     
   6.34577248762464        4.70506948622979        2.18920657411445     
   4.70500093440377       0.445124586734553       0.551524668654030     
   4.47644187908141        6.59906017221678        3.05370466608245     
   2.54062565320397       0.622821281004303        2.16766536503479     
  0.128407324051753        1.08362023461791       0.511785354437909     
  0.578990195193120        6.80781478952727        2.35919234094903     
   6.33716953690127       0.796024020692762        2.57317685485699     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.707369270334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.935613899272255       -1.21115560791967        1.20882949815136     
   1.04554302056192       -1.11752952276248      -0.401414165502587     
  0.418271103857556        1.38435367438625      -0.750259354883695     
  6.544589824774129E-002  0.116461821073768      -0.574179326117142     
 -0.688427817233446        1.83196506008120       0.896666308099922     
  0.607121355964492      -8.307571117638368E-003 -0.792421773138402     
  0.175088251300177       0.363174286653936       0.710730370320355     
  0.178980573966803       0.304607527231664      -0.723964096407517     
  -1.08485964936565       0.705755678209945        2.15652401994798     
   1.64969764881213       -1.19732629157341        1.13856740674073     
 -0.513513712754685       -3.81473861593398      -0.595912507782561     
 -1.548607092504000E-002  0.426454036202353       0.582083298109403     
   1.29741503153500       7.113734274770912E-002  -1.30495074468108     
 -5.193476905348546E-002  0.315586340942767        1.15352443974390     
 -0.983771197058154      -0.577140315944744      -0.136715220374869     
 -0.347011956953461        1.95836442911521       0.123972494232513     
  0.500742805833798      -0.442783098439415      -0.747566470528044     
 -0.300715679602832        2.64860908222029       0.689008547105592     
  0.141197923990062       0.227085818200587       9.033816276502107E-002
  0.249275368601857       -1.18062125999942      -0.137945921026766     
 -0.244259709616991       0.404221287705570      -0.979670490635991     
 -0.215071715337802      -0.367221600059129       1.046727812617905E-002
 -0.634139051690091       -1.19853647445025      -0.795722932707019     
 -0.428171838165342      -0.462632502540797       0.396477377369717     
 -0.132982956951867      -0.427301335487343      -0.634022036837151     
  9.695996425367367E-002 -0.201424642124582       0.202393681693568     
  0.740343221979564      -0.172447887657722       0.648280424193683     
 -0.226295131877116       0.462719003431947      -0.689760003624042     
 -0.356638444026375       0.934572548140879      -0.502754710312941     
  0.247436158054237      -0.226170922860798       0.334362937799111     
  -1.25221126511539       0.517346829262805      -0.369484637351558     
  0.340667866149090       0.741631699230260       -1.45533864184711     
  0.425870081044978        1.21567350480205       0.764146976723641     
  0.170776587847139      -0.150441313274146       0.752171197393603     
 -5.714219945366557E-002 -9.539344580333876E-002 -0.397269796709147     
 -0.124409562747515       0.890542401150245      -0.548228499825976     
 -0.394406254378786       0.350683681806233       0.355308359736019     
  0.582891579591658      -0.535754970321056       0.174405898700374     
 -0.421916876477441       -2.19411753361913      -0.766100838291009     
  0.413460434203060      -0.266953346991427       0.934616051676598     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3641587802052       -4.59955337746660        1.59690653037615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.02145313854975       -16.2116125589549        22.8859237745356     
**************************************************
     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
--------------------------------------------------
  5.106582484106688E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79376966658610      -5.265793068864336E-002 -5.813844639371707E-004
  4.948484098045969E-002   7.81851877907746      -3.267390248252366E-002
 -4.107694309303386E-002 -4.473986587197484E-002   7.90646958158964     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.38240306866389        2.66372364089910        4.46699101134271     
   6.24920176540255        2.73555522356690        4.39340481435648     
   2.20480239485919        6.64721270635276        4.64268695243339     
   2.49321575895681        2.64728638759536       0.697847928083121     
   6.13851144097928        6.55136655593336        4.48672097971136     
   6.39433727808508        2.58193756883434       0.228104289094398     
   2.26429261551190        6.44120333488920       0.560238919326838     
   6.17463441754197        6.50194247761570       0.728744156530704     
   4.28650948856932        4.74516102159659        6.51457724303069     
  0.351288128972272        4.66919567298554        6.37307138250993     
   4.23689980575472       0.706593176391437        6.51314204970531     
  0.519354377592514       0.765868876114789        6.31122592226033     
   4.35297543267032        4.62610231447637        2.52658402191102     
  0.352921132889181        4.53771576963458        2.41662536858112     
   4.31653462649808       0.655811861864460        2.52507798478630     
  0.453403701602196       0.674355417218288        2.49415559533618     
   4.46923676917644        4.58947817428536        4.43700998755756     
   4.18808084177154        2.83979186971560        6.47495550980652     
   2.19240407728173        4.74869641448079        5.86344284024057     
   7.43889296329521        4.58478115982196        4.51770793333380     
  0.397642623960693        2.75495680866226        6.14934716850047     
   6.17578400781208        4.78477818959727        7.02389798108569     
   3.81674010460148       0.632631019530385        4.45179015418825     
   4.23062142664973        6.65222728844061        6.00441056494712     
   2.38449597640811       0.709423332487331        6.76184223460701     
  0.671972353192256       0.538098437238766        4.35442990084650     
  0.494672516141089        6.49086921744730        6.47932854400513     
   6.27487166801579       0.947699650996081        6.14509262077623     
   4.12800273718947        4.77863009361323       0.634506476575475     
   4.00451350242849        2.58515398682250        2.48363954228954     
   2.31391034937178        4.89105869823731        2.64128541358051     
  0.906322602735090        4.54333391555775       0.372917182318391     
  0.679571900561437        2.75817309137690        2.63637368478188     
   6.25659831183764        4.25009097208097        2.10064990567689     
   4.64908206201998       0.813528685747516       0.591621026715860     
   4.77101857684269        6.53086003298371        2.53927894162229     
   2.38569372630002       0.441103824522547        2.24362618097664     
  0.329000329700278       0.959658155773710       0.441703494413667     
  0.147132603905889        6.43506957532976        2.24246581672345     
   6.36817475628678       0.777565180296959        2.84779451606614     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.844940996300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.531543327195619       0.926698546443593       5.282178629145530E-002
 -0.690659729639909       -1.30346086405082      -0.352578494287524     
   1.43079579474007      -0.910372686437981       -1.79036235089923     
 -0.371251609048770      -0.150476951576776      -0.535074386473536     
  8.101833009272053E-002  0.803666898408876       0.112109765666768     
 -0.179480951078898       0.258911334616681       0.309320138710563     
 -0.141269898271487       0.149375591658314       0.305934757519421     
  0.586345120636452       0.317841704907350      -0.813671253266291     
 -0.580031047063247      -0.409881638383430       -1.30542319545215     
 -0.485418505658809      -0.716038976327877       0.412107922995019     
   1.21268979277864       0.665806124362648       -1.02301308606919     
  -1.79391825959533      -0.180294548295148        1.25685467089164     
 -0.730336098880111      -0.732730741881726      -0.177553524740197     
  0.173259405702481        1.11914111235824       3.476419328659525E-002
 -0.151571975785551       0.264837646213282       0.327152841713263     
 -0.250679053773973       0.516993443242559      -0.898171843190137     
  0.686202881699344      -0.361316882248757       4.502657555615223E-002
  0.122024118692797      -0.970301186302705       0.536422681993587     
   1.42215477094036       -1.15090978954806       0.524960623267734     
   1.45784792252939        1.18096647949440      -0.587433480481026     
  0.129028422122358      -0.921798807566654       0.152536594530328     
  0.201992967597171      -0.716094039158574      -0.986063239502839     
  0.824032207968359        1.14467648663582       0.263722662859613     
  0.422667762780211       -1.01461469964467        2.27262472095873     
 -0.352187061472078       0.337341282380235      -2.704923969999813E-003
 -0.254462367901705       0.647486071013045        1.40864818341560     
 -0.472310258028964        2.25298500157723       0.285184571733968     
 -0.739934844352518      -0.734689112926075      -7.924209546964479E-002
  -1.15665812699308       0.259154249669174      -0.963479048925537     
  0.133355989681670       0.627262976749768       0.543517634782779     
  0.326221436551985       0.189248725625325       0.519006353258053     
 -0.252269765345749      -0.711484488230880       0.423726506545092     
  0.171429869504808       -1.89441128192219       0.159041092533015     
  8.844815792496052E-002 -6.685709731457343E-002  0.183846922427460     
  0.140505598146339      -0.561502227823378      -0.937613647925684     
 -0.493924980597111       0.499554972549881       0.277146318070242     
 -0.254127474282998      -0.247864499254420      -0.345835878676591     
 -0.350638675671140      -0.108028630915284       0.389293622399973     
  0.505238611488875        1.09445412893805       0.373648702535960     
 -0.950028999442966       0.577037282142201      -0.357215992239294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.68149297818657        8.36914266598337       -18.9350303021099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.24866752558742       -2.47718477528458        4.52282125631731     
**************************************************
     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
--------------------------------------------------
  5.106582484106688E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74466848526546       2.274796269714866E-002  6.787051810120716E-002
  4.871086186688967E-002   7.85336490381845       0.159930676895974     
 -4.164411652309124E-002 -4.535761542370054E-002   8.01563884137149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.19131068618045        2.46064758356172        4.69158106811030     
   6.19723286050040        2.68563883184696        4.72675206197949     
   2.36351498464350        6.47879540627160        4.59743526488477     
   2.04271543805845        2.55339026868539       0.470977306604329     
   6.21556040276517        6.53778841206189        4.50499407619052     
   6.05546381653261        2.74467360850733       0.794836413474393     
   2.51139944820852        6.44672146838066       0.848818046298471     
   6.27857565089767        6.80048207553850       0.429054409662563     
   4.17816795149675        4.54614231656130        6.68123369614695     
  0.292719146021538        4.45320410873513        6.64677992606792     
   4.19703855511088       0.636084224291386        6.64022801670855     
  0.240839289381166       0.553838615595252        6.51322573515078     
   4.04270769085692        4.42062926479251        2.78443602357432     
  0.306741215239865        4.42187779042881        2.58714493693857     
   4.12013226284539       0.685294413982456        2.63205854824434     
  0.299547792595880       0.588719721180812        2.57028414623558     
   4.60783097186707        4.76570590597102        4.77469084452845     
   4.21487994310481        2.54969399854034        6.37952714136762     
   2.15858832247872        4.38313126819167        6.52172644055736     
  0.220429253338793        4.43662705423727        4.58660780716884     
  0.123828070513927        2.39750700672993        6.33522143695506     
   6.14162018992811        4.65798261791604        6.87676198566371     
   3.89422673763218       0.487153333007510        4.52928354097866     
   3.97778987677440        6.55020487618983        6.72016916153220     
   2.23740073258238        1.00755306681983        6.71371279388185     
  0.462517286683716       0.423780100395291        4.60843412725161     
  0.468407816034372        6.43624513492904        6.85583028579198     
   6.05783954306441       0.499053934261107        6.23531867777093     
   3.52607047886994        4.33469107590336       0.722910978186539     
   3.75791127476940        2.64950584268670        2.78829278914138     
   2.19664221160293        4.68401655428390        3.06383767792147     
  0.405719372345363        4.21917736419373       0.681725979243102     
  0.534693827652647        2.41010679382730        2.64094588447542     
   6.10395107034649        4.17076186731751        2.57338607982615     
   4.39567720315597       0.752895823125335       0.623593357050898     
   4.07321815388026        6.42038859149191        2.64811216398178     
   2.21356214200891       0.324764958859336        2.43214530564454     
   7.62423720182684       0.672223572639197       0.612096908493198     
   7.71473064774311        6.58061598482266        2.63149758486080     
   6.04227445513512       0.881122184174549        2.84784127686169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.584994251563     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.506616310449540E-002  0.122295642951588      -5.981856377452149E-002
 -0.789887357710850      -0.487179097237651      -0.312628148661526     
 -0.201459680167667       0.139856447319385        1.00591481243786     
  0.747731176995608      -0.467762938528681       0.502555828462567     
 -0.390643182705638       0.314739783157822       0.480520063920452     
 -0.206819670936116      -0.607493226005683      -0.383807940913918     
 -0.889654771435051       0.131003677430112      -0.998064385915466     
 -0.378709093418386       -1.25832570880150       0.966497994919668     
 -0.872890439979361      -2.872814449832297E-002 -0.235155667429767     
  0.310773847531785       0.340562740078064      -0.288026403829905     
  -1.41157743225378       0.483195247981597       -1.12873647632080     
   1.01648993875509      -0.279772449032770       9.853849901275555E-002
   1.02745977851891        1.42686577027713      -0.560607866270277     
  0.164058477491338       0.291529086101733        1.31797574195945     
 -0.250857372417940      -0.534256423223218      -0.471721279383896     
  -1.02674985632252      -0.427229326093523      -0.317657126190695     
 -0.703635608283190      -0.622154082132604      -0.621982528559392     
  0.868968496895570       0.992527432700995       0.237627044288009     
  0.839495927555294      -0.436676289477319      -0.488872077302590     
  -1.02994560004139       0.422001233104162       0.554956134553290     
 -0.134787844372000        1.80040621762069       0.726057211393988     
 -0.587110930357130      -0.172108515833491       0.623819571773527     
 -6.403825787436041E-003  3.373305525000565E-002  0.285830740745252     
  0.161508660353272      -0.455693953407514        1.25573169681785     
 -0.397094723496096       -1.10542812894949       0.455939528415234     
  0.653981676117884      -0.345632931887317      -0.983780529559844     
 -0.229134019759733       0.568796663332179       0.357968204202089     
  7.091645462942528E-002  -1.14663936566933       0.206980595546410     
   1.93802398721600       0.493734277245698       1.665634382428062E-002
  0.546946029790393       -1.81664998253900       0.272224003968917     
 -0.549305486579104       0.336632350808737      -0.374890658892336     
 -0.171232632626661       0.528435062444571      -0.993751881092472     
  3.313332944016643E-002   1.51303926642609       0.324093539570768     
 -0.623111780817755       0.288847022427556      -0.118816858175261     
  0.189433941787904      -0.110829065962014      -0.256480549581122     
   1.48360457840417       4.555324217814898E-002 -0.133158082187194     
 -0.376705837894266      -3.177152253918855E-003 -0.449008319972822     
  0.718454289471191        1.11509446569463      -0.454993200588282     
  0.398239010667864       -1.36926607157495      -0.321257168347427     
  8.929855347130106E-002  0.277488916679155       0.211599162280005     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.67628792744190       -29.4795251629191       -45.1781736440357     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.934372566111923       -7.74093149945667       -8.73208091338299     
**************************************************
     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
--------------------------------------------------
  5.183222776039070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72710144487275       9.689228674106255E-002  0.128984481752828     
  4.852289911755884E-002   7.85708564155678       0.200908476670911     
 -4.145808525075659E-002 -4.515499532723020E-002   7.97983163457388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.14442102950358        2.42179930083633        4.66760443512531     
   6.15196078007171        2.77678005417209        4.77570058677443     
   2.34601765425705        6.51873667321886        4.64584695519202     
   2.01005440707352        2.57331710713245       0.537158927036678     
   6.20878175168561        6.55267642366828        4.48103788672496     
   5.99110411894069        2.78725251567291       0.864069687777507     
   2.52602981221267        6.41234197361111       0.910312483237513     
   6.29818256171227        6.86567176290000       0.470989847591658     
   4.17751512225035        4.56666828021135        6.71450123467368     
  0.334853549529249        4.56133373092640        6.69231769213156     
   4.18123584865849       0.657411403596408        6.59109180894541     
  0.330094664608876       0.529117589430355        6.48788491083607     
   4.07292862084447        4.44184735018551        2.82288044549156     
  0.264767332626028        4.42679875193800        2.60501866143799     
   4.14185259623144       0.746597151392216        2.67464048678222     
  0.278733549769671       0.566693073000570        2.54422251429594     
   4.58862100282309        4.76845024604007        4.77401805133284     
   4.27033299476814        2.60662892707069        6.36562706009129     
   2.26553764313768        4.32499494785413        6.52052160378882     
  0.132660379004478        4.53049442921135        4.67839987078049     
  0.263709909931556        2.62412281343858        6.38412709466379     
   6.09529750784947        4.87168374845877        6.97986821641283     
   3.97956237702481       0.374249445499600        4.63578433429732     
   3.88918769797254        6.58344540366225        6.93066056023418     
   2.21078768910831       0.818983467394107        6.66118384495115     
  0.595936686402098       0.441373491291660        4.54491517277778     
  0.331821283334558        6.47172162159840        7.12384164820981     
   6.11009395611422       0.618445903705031        6.16436463304949     
   3.60773706122121        4.34287686447499       0.685073911456202     
   3.81610465300398        2.51245563356545        2.73803333869518     
   2.21452066775782        4.75001624267895        2.98487355934559     
  0.364173441163512        4.24451101434188       0.707166428552285     
  0.509429016248410        2.54649316493137        2.55738203126014     
   6.01689333461238        4.24699586320525        2.66722910261994     
   4.26184538486248       0.969597789624897       0.621397885559771     
   4.21774577444496        6.52563641329896        2.64372365725249     
   2.13331947486273       0.216029241377938        2.40040150413253     
   7.52907770882130       0.978963605272629       0.574081182096320     
  5.682946542064423E-002   6.40546216336150        2.73848690109694     
   6.01327859743217        1.13330004275576        2.89018209615550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.516200011596     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.164577886687078       0.688098887945203       0.446102780845851     
 -6.559291228002843E-002 -0.422410916090312       0.399171820712629     
  0.183379284302704      -0.479661657442279       0.637216493195564     
  0.861975322904801      -0.718487932044299      -0.295309943320622     
  -1.19111778561274       0.355632125837017        1.14252000155713     
 -0.363556737313256      -0.246003725189073      -0.720963617908663     
 -0.722327991084939       0.229409628164401      -0.857842067627264     
  -1.91379217620786      -0.782430341845936        1.70965942423110     
 -0.727793533704402       0.166198661092519      -0.182469099803961     
 -0.168318107050015      -0.737832331000137      -0.484094251516861     
 -0.789421162392321       0.493093276013636      -0.428614572113209     
 -0.724078655603543        1.46664908992060       0.109142440269953     
  0.508028391304123       0.478436129717895      -0.472930810146638     
  0.326144514001563       0.811101901104274        1.16150002672008     
 -0.359624120725981       -1.93777989351211      -0.958191330076350     
 -0.954529221595670       0.598658568955331      -0.208209108571949     
 -0.757227067279279      -0.164537696091033      -0.236358187436792     
  0.413607168053597       0.120368071464552      -6.736807235861988E-002
 -0.576394901665402       0.503641122886048      -0.706545306801575     
 -0.272440248222300       0.407986318179199      -0.355290730151483     
 -0.474018518137067       -1.04695659521485      -0.165338903122873     
 -0.120616818110364      -0.572137502543544       0.238933130130209     
 -0.559371270422245       0.440685618640252      -0.889323869376805     
  0.637598872539376      -0.535776750094645       0.622722741212877     
 -0.292162397857259       0.184372122698060       0.625979224612103     
  0.210500290663698      -0.152379795006809      -0.604094159207057     
   1.83444833960954       0.671598654387813       -1.11862831729525     
  0.508975339944624       -1.19694200961587       0.632155366256975     
   1.58449943294588       6.458852190097988E-002  0.826529553905252     
 -0.354917155021123        1.76825874465381       0.658797418020881     
 -0.186282040822831       0.184656665982294       1.074159563635640E-002
  3.986045735210166E-002  0.949094840054278      -0.761693903996374     
  0.526112146687590      -0.928339264223384        1.06221043265799     
 -7.805992788123413E-002  0.254833757274558      -0.146959397413908     
  0.546392908268534      -0.666292141388279       1.454213299435731E-003
   1.07099706790820      -0.280910440659383       0.128520799124951     
  8.206679495442001E-002  0.761743914096307      -4.160935889311237E-002
   1.09173792950346      -0.563703488047004       0.799734900104125     
  4.936814761536802E-002  0.671027400586393       -1.46760795612703     
   1.03958401567645      -0.839729151740531      -6.293049007391287E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.23865012315997       -21.4458253309505       -33.6156476499774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3389415693296       -14.6358083296251       -27.3970217677911     
**************************************************
     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
--------------------------------------------------
  5.183222776039070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79115482279540       0.242101392670206       0.245485131812827     
  4.799579248844910E-002   7.79618847279526       0.228621581131452     
 -4.068239882865676E-002 -4.431013921420124E-002   7.83052789775499     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.56584746089886        2.72050188847704        4.61784524366493     
   6.22662599833258        2.67365461782388        4.64100180264134     
   2.35214681168361        6.54269020399371        4.76046539989530     
   2.40866747433320        2.54757913369319       0.636113495112587     
   6.27416764425277        6.75624989181659        4.52642260198084     
   6.23145140121296        2.84217965085320       0.908971893376822     
   2.44327790325594        6.56973522725406       0.657630801958209     
   6.66043616631961        6.73854694906961       0.847515226547988     
   4.16918879325185        4.62465891142167        6.69994265725085     
  0.387069368438911        4.49601033347574        6.59799776899599     
   4.30619415286500       0.748378409946861        6.72989073968863     
  0.278284515516203       0.691987599185320        6.45719821765108     
   4.19554268622784        4.72860110239092        2.84163863413300     
  0.457853211084876        4.49149297542209        2.76993367799945     
   4.33644168545760       0.735054384772238        2.68874878556861     
  0.521255506323004       0.713425742074131        2.63452288674010     
   4.33683413980455        4.54483460259805        4.78995980044277     
   4.41831534845089        2.60881799598992        6.81534221745896     
   2.34233270322032        4.41301747295222        6.16065361848460     
  0.182929258039131        4.84814070577562        4.78120996683975     
   7.66185752013456        2.81008233832598        6.65688139785261     
   6.16665640760459        4.98631617750975        7.36062508205508     
   4.30547620672762       0.843373801019629        4.63550188220463     
   3.77061292434516        6.56758150022212        6.63135356298581     
   2.25459637201313       0.955251600267480        6.43576529071285     
  0.568366298313946       0.621208182562079        4.56562305150999     
  0.578819258234532        6.48597279676492        6.81261645586489     
   6.19476815353385       0.412781829755671        6.61978326547150     
   3.87458756419011        4.70883077101295       0.719208573827012     
   4.35978111590716        2.70547907624760        2.65519349560877     
   2.32027605287971        4.76635738039700        2.96422530528639     
  0.742980851474111        4.47291640939823       0.756302363435269     
  0.511770757762642        2.70065087195554        2.78824720910282     
   6.15458971928093        4.66497417292837        2.77455362403450     
   4.06155453695073       0.585914481027606       0.786625669636215     
   4.29799253910736        6.59287982268786        3.02695156017416     
   2.36434825307406       0.774363659882711        2.83177478917294     
  0.415590831086123       0.893951970844317       0.593782104195905     
  0.537563757395426        6.58559754019533        2.70971720752677     
   6.32776718931980       0.892864028266896        2.77467259614867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.687473535058     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.765002824535925       -1.32996841318086      -0.302789322590503     
 -5.471032823367125E-002  0.559931465707747       0.571380698976780     
 -0.504990911784671       0.641636212952319      -0.316591414741321     
 -0.407835566812127       0.303470938020895       0.298818125291530     
 -2.569234166351997E-002 -0.376662463799728        1.16502343874278     
  0.374790088452926       0.891860721743143      -0.509949071428751     
 -0.579070335050662      -4.093530668715560E-002   1.05262480252768     
 -0.761909067131454      -0.359320921955310        1.06351655516505     
   1.47983931518075       0.537417532729945       0.363144255100675     
  -1.02833499106354       0.186748476687743       0.613288167075280     
  -1.26230986646958       -1.41713134089866       -1.70064183324864     
   1.35527989081364      -0.140768745409575      -0.792117560986650     
  0.553780910732303       -1.06690415387793       -1.11988574905318     
 -6.276810653340603E-002   2.16493799864887      -0.368136671056311     
  -1.09778375152192       0.328766727257395       0.477762982425000     
 -0.197824099800657       0.293266173559975      -0.634449755877903     
   1.63166059080003      -0.327371512517326      -0.313305058100583     
  0.391037460807288        1.08987954505606       0.100613001601940     
  -1.22026963043334      -0.639147001871320        1.08960883716086     
 -0.747524689777058      -0.481980951516276       -1.28121279315282     
 -5.821218124989003E-002  0.730034687822212      -4.612698055806241E-002
  5.196559687330762E-003 -0.948865376471975      -0.981435742162419     
  0.865078829338390       0.350397683864060       0.620645809599583     
   1.22566874017375       0.210152280448658       1.736624027439666E-002
  0.532489503708277       0.727628214541811        1.03646435242660     
  -1.63314546142029      -6.235145872295520E-002 -2.312181394402378E-002
  0.753911210870499       0.157976362893892       0.483271619550274     
 -0.216055416897526       0.218802905177027      -3.731768024448504E-002
 -7.043624080228450E-003 -0.480079021290373        1.12989443888363     
 -0.299692184294895       0.100776999539819      -0.198752992798877     
  0.413137998974572      -0.543847553999163       0.347681137790939     
 -5.623753891862002E-002 -0.297518362828407      -0.267796838794559     
 -0.612174888985372       -1.47180185369535       0.238879073246629     
   1.09992922400319       3.123479771059829E-002 -0.248501096894992     
  0.842732038848717       0.219598386010647      -0.457832532531684     
  0.318289047819543       0.777230656947569       0.118335705997556     
  0.893763463070594      -1.965462311048600E-002 -0.938909373884690     
 -8.143887718769671E-002  2.598923578707575E-002  0.274801549640839     
 -0.778522038151273      -0.729635867381846      -0.397841950886191     
 -0.273101354625684       0.186003522880712      -0.130408284647540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5680894854216      -0.439646072860731       -5.23921408388191     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.5799666772292       -16.4882224817848       -20.0551222808042     
**************************************************
     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
--------------------------------------------------
  5.183222776039070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81184415897383       0.237562503492315       0.185781093054811     
  4.805866005021226E-002   7.77891388909901       0.195319212903181     
 -4.065132999340654E-002 -4.427629990148869E-002   7.82454778379380     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.59069781734641        2.67969217783275        4.58084671125963     
   6.28021952721061        2.65048343771487        4.61176351092542     
   2.32664498170261        6.57997921624608        4.68547651860267     
   2.39771526564457        2.60588242905524       0.588224909979926     
   6.24011263058161        6.69902744176498        4.40746871272044     
   6.24309387092629        2.79338607284924       0.819199658096958     
   2.41456852977660        6.56304522947235       0.658123010770370     
   6.69111783194732        6.72411566190605       0.752631430180007     
   4.19847521656638        4.68461581932998        6.75333867029748     
  0.429364368636175        4.55745036714790        6.62970265970936     
   4.34383317104645       0.754713972796294        6.64548568889456     
  0.329808081693054       0.609080476125765        6.56286696603518     
   4.23577768085609        4.59407192325626        2.78943978819911     
  0.492637750286946        4.54736643464020        2.61520405336757     
   4.35847294711876       0.741415939874490        2.68852174042881     
  0.520993617373719       0.717827027940618        2.62272378137634     
   4.61061785448768        4.34153124590045        4.78571290139176     
   4.31311704862320        2.75904695348963        6.87613747538022     
   2.30764245280700        4.23031988592992        6.40945428346762     
  0.253124091281563        4.92786134327913        4.63101368007570     
   7.76980444662766        2.81594470988249        6.68122019143087     
   6.15898822604641        4.89015536641703        7.28385435149029     
   4.54462040323097       0.947514259108212        4.64055211321011     
   3.89695927981154        6.58576437303745        6.60935147379875     
   2.23863370875120       0.993530335788991        6.51233673702239     
  0.469079880055234       0.552063836144507        4.53247197687978     
  0.694517321376147        6.44220487175647        6.95652951995823     
   6.16225420798385       0.434092486900501        6.38650287378672     
   3.87136150149540        4.70457479402026       0.857803795522368     
   4.47191878475219        2.69809278615939        2.50328258218769     
   2.39561676722363        4.48635453177429        3.08475580252462     
  0.761229209127631        4.39611497897332       0.738064026398657     
  0.489330183382435        2.65790083783812        2.90924513878897     
   6.26170157725889        4.77527059993429        2.70493678449300     
   4.04444601401033       0.719519203824266       0.639831991958884     
   4.10688133348616        6.66465369531654        2.96219374985976     
   2.51193906749509        1.08216873625677        2.67300675854417     
  0.336527569370999       0.904913540466071       0.638096633914632     
  0.578211027528288        6.56508349919407        2.78713174727044     
   6.39610788496923       0.764577785834695        2.61052660543874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.401680534866     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.853441912922473      -0.652036342956622       0.472228354578639     
  0.772079582420515       0.526631636796566       0.778742404298275     
 -0.610105304716607      -0.290424687003538       8.774885869771414E-002
  0.173748085677624       8.397313217740268E-002  0.356982475049790     
  0.279859623493942      -0.568877308002753        1.23906842969771     
  4.766728135183463E-002  0.960348468156417      -0.561248141842129     
   1.47179882906517       0.352543691000937        1.38031310523888     
  -1.79928915321730      -0.631352080776908       0.964062774412636     
   1.06727267970817      -0.769968957567623      -0.177776971883411     
  -1.45860628555669       -1.41746340960487       -1.00085454399428     
  -1.70017049375619      -0.174928320156508       -1.07768203634568     
  0.287876918684388        1.93503323842893       -1.98437647714254     
   1.27603446818517       0.915999459756991      -0.427260930066895     
 -0.398200423595188       2.897868005501142E-002   2.09185133726844     
 -0.305514673149066        1.12384659850849      -0.997402229663395     
  0.435972113460785       0.567997970665050      -0.205443967493826     
 -0.428310529778625       0.826144438212092      -0.247199840519071     
   1.28070540730778      -0.995041057590199      -3.716570976297596E-002
 -6.187457988204487E-002  0.621311989268067      -0.311678805677984     
 -0.293713130706012      -0.560735137688454        1.23973938595159     
 -0.228199892287047       0.191857114257795      -0.487240902088098     
  0.378500486257836       0.207145155272585      -0.412680988584315     
 -0.844864414220997       4.894765218024342E-002 -0.504157086669537     
  0.286115656696602       0.161949310827008      -0.594140792185301     
  0.561574184944035      -0.115546138120243      -1.988096386195425E-002
 -0.252420524203896      -0.288041848812546       0.661650993383120     
  4.021606104612213E-002  0.514339109573161      -0.671892096816006     
   1.88628986210315      -0.203544396532743        1.66229989499618     
 -9.616312430180048E-002  0.426321129881323      -6.803192559162127E-002
  0.345686057202023      -5.528069869381479E-002  0.572801217679865     
 -0.228039541495232       0.742790354803742      -0.185286726905840     
 -0.343990151756642       0.397308984150083      -0.200217772385899     
  -1.00965938467664      -3.527084104193619E-002 -0.281576420133452     
  0.454917369811557       0.278313768125854      -0.879214037773715     
   1.21176627897987      -0.881949791603586        1.07192211180092     
  0.281534738262673       -1.09446826065122       0.331551996675269     
  -1.37150501823254       -1.04973084235591       0.234210888515057     
  0.371892518030757      -0.486301414850195      -0.185850229692510     
  0.387623397018437      -0.550812447679273       -1.70717300737618     
  -1.01594256147689      -7.775244835202789E-002  6.476620591815252E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.6132347565175        8.68887559726190       -3.55305293425188     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -31.1182361154824       -21.0506107020120       -20.5865277252031     
**************************************************
     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
--------------------------------------------------
  5.183222776039070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96396959933157      -0.225580615353514      -0.301415094218470     
  4.944130840982936E-002   7.75191439078455      -0.105659768424201     
 -4.097390375013889E-002 -4.462763828075494E-002   7.88663662009708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.52766477952126        2.46948203586940        4.42795889911312     
   6.60051053614319        2.29745582005744        4.36305133342674     
   2.29384640080404        6.32681043020150        4.44698816230450     
   2.57216825693544        2.74898152170425       0.361694071047724     
   6.22462586556679        6.06918726121591        4.32305070161615     
   6.61629282478288        2.51475136687363       0.207002355266228     
   2.74805116388731        6.57420832354132       0.639156378577113     
   6.53454304679061        6.36208947637263       0.240188565645490     
   4.52184095625094        4.33087320096851        6.10435464091319     
  0.654784934890202        4.66266450115322        6.38611851875387     
   4.46559142621774       0.511568063829428        6.17561723824842     
  0.593627164819591       0.635904263987277        6.48347360222305     
   4.43190383407489        4.25901111187711        2.06716602926716     
  0.496206133884827        4.55550141799208        2.34186605642362     
   4.56755819144986       0.625181835078661        2.36786392344696     
  0.583532466434807       0.691749971450621        2.43143778481621     
   4.66332927064749        3.90606286899554        4.07236137403679     
   4.26958771349667        2.50959801269424        6.56118480152227     
   2.60752438367865        4.54373985952109        5.87888166276151     
  0.394384186473574        4.88616817828518        4.40873928237734     
  0.843473575164964        2.56238599771967        6.22230445490332     
   6.46993717658911        4.12185767006972        6.17468179871744     
   4.81347587399150       0.883577914025950        4.17780270308817     
   4.73151668360495        6.28000384336441        5.82631065080428     
   2.50795649914039       0.203894771673797        6.25085351785829     
  0.696300877757126       0.500465507378441        4.33700597654482     
  0.529631190010208        6.44873490653214        6.71129749743420     
   6.42171618899724       0.513927422797534        6.16264165661869     
   4.13435417591373        4.85595109950594       0.169776470949200     
   4.63800068266400        2.49827135110413        1.71709469454579     
   2.32472926654958        3.96000038246376        2.44636260455482     
  0.658592188400902        4.25378191966446       0.422762882671076     
  0.221190921084497        2.70607308244609        2.73249806554329     
   6.34213578226909        4.63200595174540        1.82080049914912     
   4.66142907231869       0.344504623722124       0.255109220369616     
   4.15523115407021        6.38223828788846        2.78110872920266     
   2.58707458351035       0.940301910413887        2.12760913253443     
  0.326249137779803       0.871385089818784       0.477241321601628     
  0.947918534910823        6.54642878849177        2.09424573128118     
   6.57164914115611       0.331217933064125        2.16765923889683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.933817610414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.778258277731904E-003  0.312844337067933       -1.07046710221091     
  0.587865051261974       0.124834326485314      -0.861740501138920     
  0.712767785135266       0.488036427581477       -1.08065198398196     
 -0.553447306256266      -0.993883062383662       8.282395355087247E-003
   1.44608485103703       0.711577668825044       -2.55550821778428     
 -0.531185038441577       -1.12064389574290       0.253993797223813     
 -0.771580456668138        1.09136210525600       -1.12004432334764     
  0.224387673210868       0.972599845617427      -0.306457987251363     
  -1.13588890591454       0.120058023516221       0.402672291206160     
 -0.645198757889755       -1.61877002592718      -0.197046545621433     
  0.509769291215746       3.469124859338400E-002   1.05925504616824     
 -0.769109052656769      -0.558744320067836      -0.310008230013730     
  0.219867176956565        1.48077871872103        2.65599835749092     
 -2.208898220992398E-002  0.274049507039919       0.925877537231250     
 -0.151403522097290      -0.851310966935917       -2.35324878819227     
 -0.414895610660774       0.666097745186435       3.860559621023324E-003
  0.506084861592416       0.257666141209663       0.300953119197798     
  0.251630624229581      -0.728373002406207      -0.673951411269290     
 -0.569900378791832      -0.329581938911905       0.217840635337991     
 -0.704819883939544      -0.182863600315312      -0.162303564715902     
 -0.466126436657513       0.254071829822542      -0.351329608427150     
  0.524514384139807       0.375817486588383       0.233321678994049     
  -1.53438531423116       0.201724393538452        1.62444411754546     
 -0.978299493590572      -0.298872646737832       0.858585112585678     
  0.828707280446822        1.02552176937224       0.413902852363746     
 -0.172531758098406       0.279188551605923        1.13050058621363     
 -0.647399555522849       0.369365963834268      -0.163022546464027     
   1.12367980742304       0.669207505234579      -0.155428809408601     
  0.853625760053439      -0.915395071459288       0.736295020667450     
   1.03046779182315      -0.519577240769301       0.242342365425955     
   1.86841852888737        1.03845124431480       7.567039960391185E-002
 -0.106728901523995       9.325983797086262E-002 -0.137873630312877     
 -0.858513634009481      -0.661960491089427      -0.162039478921926     
  0.855449765108427       5.309973015345582E-002 -4.673060551801467E-002
 -0.272773279420042      -0.929852083950710       0.339167409453074     
  0.474396604632845      -4.843864423645731E-002  -1.08799123685218     
 -3.469362478428993E-002 -0.131009230104275       0.494215074078425     
  0.726809973510042       0.479626259842867       9.195239859262161E-002
 -0.692358128205468      -0.999912324378785       0.423758563253147     
 -0.719278037350008      -0.491465760360157       0.309316845946020     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.0764224836265       -11.5280871658366       -18.6773730324517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.3716550410024        14.4471942192072        19.3184442855823     
**************************************************
     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
--------------------------------------------------
  5.183222776039070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94818612595107      -0.286310690145817      -0.325817683264524     
  4.925506007259853E-002   7.72571300069477      -0.101593634081644     
 -4.091047318913351E-002 -4.455855147492258E-002   7.87442753725527     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.51161954442351        2.47281551043511        4.35819400431665     
   6.59362747139694        2.25541325921811        4.29675912489302     
   2.33314130282390        6.27890154557065        4.42381748473341     
   2.63602777516299        2.68332173408039       0.366472219106689     
   6.27748077365416        6.01429957104860        4.33195742500525     
   6.62568068939845        2.44762547655876       0.205906674528360     
   2.73322424139201        6.58397289222004       0.634436134358357     
   6.48049442267441        6.30244298983161       0.218148296624773     
   4.48705077981435        4.31475805958100        6.15398088799472     
  0.569133539753340        4.58583525527798        6.39263146227549     
   4.46963156172121       0.543650784370378        6.18144319307830     
  0.574188281364295       0.612078512800542        6.53142507086836     
   4.42517048639092        4.22202333281022        2.10455498896537     
  0.557056193898615        4.62702190052862        2.33878433846772     
   4.59264588947756       0.589049481449238        2.17723583034913     
  0.610310812182462       0.694077108672883        2.49169480205029     
   4.71578985130189        3.74425476877049        4.17979303754232     
   4.21417006714013        2.43040952490722        6.47218181764598     
   2.50188866140527        4.42614375538396        6.05713802149473     
  0.386159726470584        4.87873820618940        4.31356849214490     
  0.862050021607325        2.53578327020468        6.29164445417604     
   6.53311509157563        3.88266059660008        6.00656617046088     
   4.57912974331144       0.986119413478802        4.18342028815646     
   4.74005470443878        6.28003207771640        5.94086660944428     
   2.53458865505049       0.268710148281881        6.34885494325134     
  0.831178240870613       0.508155350968155        4.51989704637517     
  0.365700466017967        6.41658147524412        6.60207326758885     
   6.51789436608329       0.523591264291480        6.00064199209930     
   4.14050319908825        4.70355306539794       0.228763824410227     
   4.82399571654566        2.37520882541727        1.54332253853589     
   2.45267812039059        3.99305252240276        2.41601513839941     
  0.700694430533414        4.21090856706714       0.373099871154121     
  0.173693608379569        2.62912581585287        2.79218892399257     
   6.35414267140338        4.46464921026254        1.58662398123792     
   4.66251296383483       0.201876095258767       0.338651411407721     
   4.17635241285856        6.40566060395088        2.78011837252977     
   2.69386919605560       0.976455871415394        2.28524161506783     
  0.429360700187565       0.960510038895323       0.556934188794256     
  0.896050366620696        6.34821358357901        1.92052109440093     
   6.64180645363962       0.236888789379867        2.35976623798162     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.927624555356     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.329081040318627E-002 -0.378233104548771       0.219556886866940     
  0.217507524414744      -0.859719134652830      -0.853726277185505     
  0.704255177811274       0.689052478116616       0.376861871729687     
  -1.30271673296394      -0.600334086291658      -0.656646426320499     
  0.935354456309408        1.00763624430681       -1.77744575952257     
  0.862269566800088      -0.643220463991689      -0.735410528902530     
 -0.229664143585822      -0.178645708333995       -1.61702976862541     
  0.697608366148054       0.473461451546706      -0.136183080751169     
 -0.636530115784193      -0.893771322450466       8.371738956965405E-002
 -4.519723751827914E-002  -1.49537710281062      -0.379763510725414     
  0.301889942063114       8.906891662758447E-002  5.658181555343381E-002
 -0.192451077027641       0.405635778163356      -0.924134012763255     
   1.02782277651859       0.369920780609586        1.54322501394707     
 -0.724372124472256       -2.97287494296505       5.927476549233825E-002
  0.376198742301586      -0.238905612505606        2.56653687986128     
 -0.792358947709928       0.545558952472357       0.252998818853524     
 -0.370947244805704        1.99035992599108      -0.830853060939516     
  0.572197386333709      -0.129177222744048      -6.160190810705318E-002
  0.495223377647196        1.07358920561830      -0.616473322065401     
 -0.413564198013415       0.273605827720562      -3.955312604212041E-002
 -0.533775290254804      -7.404136471958045E-002 -0.668695981887177     
 -0.228946451545605        1.55018530442348        1.20224003602219     
 -0.556663300712998      -0.358407148727803       0.407643747631012     
 -0.332974427276144      -0.997587228927040       7.571914408606802E-002
  0.702067449472329      -0.284359991742679       0.625782936272668     
 -0.396189447094575      -0.466832698523936       -1.09068477812570     
 -0.306253589607184       0.341599747168271       0.302775389941521     
 -0.180202389190586      -2.431349471268602E-002  0.470745718453104     
  0.488229284892787       0.141272593026123       0.211984107766909     
 -0.811465903469413       0.989235643607801        1.29896548650403     
  0.994199199615582        1.00602335966270       0.208507120338763     
 -2.139053599631965E-002  0.153702711999762        1.12176815377748     
  0.649180308554163       0.384800745861747      -0.626099039432721     
  0.534933019050192       0.719045943223854        1.18469652715059     
  0.262060040399930      -0.485928436463311      -0.927904212003436     
  0.405262873400972       -1.23805574445190      -0.975979822719264     
  -1.15335842506312      -0.431898578772951      -0.586384578195711     
  0.369512350291457      -0.575201277182942       0.219635756157946     
 -0.355727113522673        2.17556792388596        1.26895644646948     
  -1.07606022206277       -1.07574242580760      -0.249179052398784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2457416359077        3.72684786199109       -21.0356877525671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   29.2693700195491        12.0106383811183        19.1549618154266     
**************************************************
     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
--------------------------------------------------
  5.326624171072402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74305948187100       7.262452206399872E-002  0.220928108543510     
  5.042983170107015E-002   8.01635620285591       2.603005460357107E-002
 -4.038761027907582E-002 -4.398906371114572E-002   7.77378714431319     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49203724803885        2.77694320457693        4.68396433832170     
   6.26143737418836        2.98543391962291        4.78916052105596     
   2.92793909225843        6.80168449286218        4.64059787945363     
   2.59160638208403        2.77980621926575       0.734660453173037     
   6.67222774066461        7.05264853320225        4.79614835632395     
   6.34330184938248        2.79864942828677       0.795699983341849     
   2.47187194275418        6.59015695607053       0.660576269264344     
   6.42929636427618        6.80911263512892       0.978379853276972     
   4.51524701801415        4.78494690928577        6.53484083246946     
  0.506008278788346        4.73301127857058        6.38584244483222     
   4.62939137986344       0.725122563260023        6.51390145281611     
  0.671826434648857       0.840203404576417        6.56328525343845     
   4.55186176227328        4.75939594364758        2.59238887260600     
  0.556876934085729        4.83152178972801        2.58882148806689     
   4.55656892765070       0.714813451732855        2.56331524456834     
  0.592037145587589       0.928786839808200        2.62414966152730     
   4.97012311193724        4.80758245524896        4.60943390393777     
   4.30723920685831        2.89975922517198        6.59370102476402     
   2.51984711484238        4.90994413289135        6.21087794833570     
   7.65183287507712        5.02616278974374        4.69290579143428     
  0.788387607955329        2.76128726485516        6.37691192865617     
   6.42349323141889        4.58004084890389        7.02049158610487     
   4.30115496855055       0.701486936834953        4.58311082900125     
   4.74178049780166        6.70932780025102        6.28115107966873     
   2.65626108746639       0.653355351919568        6.90519063103734     
   1.13538600024983       0.505079714700802        4.57201901117808     
  0.503388213774036        6.91250254137465        6.80620868465509     
   6.57440074596813        1.06425645503262        6.17354818108345     
   4.22714462064607        4.73582342877287       0.676114440235217     
   4.67009206448465        2.81854639012037        2.69488459231264     
   2.50422777786668        4.91917243315809        3.00910633767212     
   1.01621821841604        4.49293120316698       0.715238230181853     
  0.777105689418617        2.77120015198312        2.98583925259564     
   6.38296923648654        4.81320135632874        2.25396771763516     
   5.03529468376680       0.772907336389871       0.565240705660167     
   4.43030616396539        6.72072514293659        2.42687199836739     
   2.62514625402478       0.888459322259081        2.30693468136829     
  0.318860761290945        1.22856757036961       0.747693259758981     
  0.510671470794085        6.70256714862507        2.45810102748487     
   6.53354194085058       0.792995551855102        3.00258536054858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.137757480319     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.422580896566451      -0.216277026182029      -0.746759584880388     
   1.02228732315809      -0.715100607830577      -0.968430938911924     
 -0.986622078526806      -0.175688683299935      -0.623865192741201     
 -0.176660850570210      -0.564990849528315      -0.218323219581673     
  6.041825765166130E-003  0.349676856175616      -0.122860290937773     
  0.421797784058379       0.604927510689363      -5.588693335827567E-002
  0.123376389207875       0.386779350123758       0.470757740716558     
  0.554670525338264      -0.214134677611130      -0.625692685378337     
 -1.581637795824075E-002  0.373535621928145       0.158249474577888     
  0.778187901931905       0.189739767780422        1.03049046086898     
 -0.960805872714599       0.585723297658674      -0.147084790789254     
  0.425798344775129      -0.992873991928831      -0.432102478468502     
  -1.08471726701835       0.362906056131669        1.07733050045043     
  0.522801651300000       -1.27978561140593       0.506853712568380     
 -0.366945475904645       0.789320757212352       0.779943887572767     
   1.94666339785117       -1.26913668432896       0.849722921731640     
  -1.56067245083311       0.528801565189858      -0.563259016969926     
  0.326546210790069       -1.68031143002114      -0.423387017844455     
 -0.402093330981313       0.460379311091298      -0.249484845862177     
   1.64732744555594      -0.705216656286572       0.626727237832070     
  0.278632551820754       0.665894401736263      -0.660515113054217     
  0.119050465000332       0.150560441626730      -0.269047511828231     
  9.746090213002487E-002  0.535238310908317      -0.475788673459984     
  4.398182931985789E-003  0.986596407012266        1.34395302236451     
 -0.113901598573061      -8.959406408776006E-002  0.122841219337087     
 -0.352218107257165       0.160081052705314       0.235512546576779     
 -0.237049251078899       -1.10550431028782       8.366974666662488E-002
 -0.969303903709495      -0.100291333880230       0.336372329721844     
 -0.871440100121434       0.518492013000692      -2.206342358175538E-002
 -0.508199234228534      -0.742552562166788       9.476463244515866E-004
  0.523285289237070      -0.406013103742832       3.288415599519816E-002
 -0.253874279533368       0.791801790405063      -0.574320247237224     
 -0.697661400359937       0.869775601415578       0.107659072026345     
  0.989913989314798      -0.269890706106173       6.772061894230302E-002
 -0.412958086130271      -4.680115985095180E-002   1.26780122375547     
  0.215529231818927        1.07127993053763       0.456322680303805     
  0.195635910481428      -0.583554451582360      -0.279977182073625     
  0.627178142070979      -0.421861381754338       -1.13028143603161     
  0.324833945674552        1.16602308523367      -0.767538096435967     
  -1.60310018734337       2.059123098562082E-002 -0.194312602320517     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.62517645579233       -18.3118709520887       -20.9864653839497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1295247128535       -12.7410006177278       -14.9596397420233     
**************************************************
     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
--------------------------------------------------
  5.326624171072402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02613933572458      -0.257720365024933       3.389398578418919E-002
  4.893344816670499E-002   7.75867164880114       1.029789509701125E-003
 -4.100291195390635E-002 -4.465923321073570E-002   7.89222010472642     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.18578736828782        2.79498525514171        4.71291518655048     
   7.24182618648678        2.36595337346766        5.03279688457401     
   3.00130665956519        6.62733057511413        4.82260040273817     
   2.98240201728042        2.68627789571362       0.605363026294100     
   6.99410055309513        6.48048002489638        4.70915477812475     
   7.03407416440985        2.59072831371687        1.04762768575454     
   3.17413344299278        6.75936122108926       0.852613071579446     
   7.32502830324538        6.25755250625772       0.784386465379829     
   5.09489382343280        4.59742198477836        6.64599566668314     
   1.08795889806217        4.62160747142428        6.67203947325498     
   5.06068014722507       0.660414433229110        6.77325726004971     
   1.03062927557987       0.826279704663244        6.69388138512893     
   5.07364183658860        4.71704395136727        2.64929473776165     
   1.17768018180861        4.66311018714242        2.78565782609699     
   5.10263124439023       0.700029961858273        2.74596826175534     
   1.03331206780966       0.855860265764480        2.76694160066421     
   4.74795337613402        4.98120614637913        4.77075010980886     
   4.88075091515635        2.55271693029750        6.46363316165043     
   2.98578087038214        4.89515181684665        7.03912966259876     
   1.58217132976753        4.72876293201684        4.70398038185391     
   1.42109644209572        2.74904017047870        6.48855209473108     
   7.11787439385046        4.14836488172409        6.29541900091208     
   5.46270971840602       0.528956161335470        4.91782997580665     
   5.02237318616289        6.48066233023971        7.11640601668334     
   3.13486126390902       0.644518047242109        6.44842532756208     
  0.700314522243001       0.635756505862858        4.82098203285290     
  0.916317268312595        6.59913760288215        6.71460241138061     
   7.11164522467077       0.921410893666865        6.97393571575899     
   5.37849232149678        4.43712667811955       0.729484147042236     
   5.55423691609232        2.69187379198112        2.91903683423991     
   3.16884483788964        4.22891917088122        2.51718019578468     
  0.585309129669215        4.58462974930941       0.854319559747232     
  0.657777004542970        2.88386420407719        3.00488655844438     
   7.12908297451630        5.21329385923358        2.88578725643779     
   4.62835464582460        1.01802325271316       0.947501736611029     
   4.68777755400096        6.49049803322871        2.48967453074281     
   2.99022450103932       0.938781811297135        3.17809026697571     
   1.24384010091529       0.995221742567590       0.830820273764987     
   1.51112150422998        6.56498255215208        2.70289680582542     
   7.11307814385172       0.408527025095562        2.54573921883599     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.223434207124     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.342204271247421       3.572050939716347E-002 -0.574806926209871     
  -1.19536895576335      -0.534907609538118       -1.72766445869693     
 -0.118375607703735       0.327843782491013      -0.250292245307216     
  0.722786922983514        1.06291962141287       0.445804449750038     
  0.511411625816673      -0.203271486700271       0.446906216540186     
 -0.283489695495279      -0.533340243816873      -0.182305532643113     
 -0.741648488918144      -0.445331377385317       -1.00187508235741     
 -0.776281176119330       0.906161486563321       0.163991267765362     
 -0.525450972803146      -0.506487625646856       0.688830063108368     
  0.125951715707845        1.17797431536463      -0.118941197037297     
  1.564433488573120E-003  0.107660903364992       0.526097236042667     
  0.448804669120275      -0.382810094242830       0.690491438337289     
  0.436117160893953       -1.96594106214515       0.814202689004287     
 -0.538766408017268        1.08960881818928       0.492026315009632     
 -0.211438504203049       0.574952088205127        1.33932634271702     
  0.247415552580288      -0.432256593016191       0.922591349932638     
  0.557794616542915      -0.482605536280676      -0.139644781558464     
 -0.159779790059608        1.33952977786516       0.386183688292127     
  0.342734801622892      -0.725791985740692       0.255702835279830     
 -0.168126807524562      -0.117157332050162       0.158253718144952     
 -0.625608723506346      -0.314350070525066       0.297862977747663     
 -3.126081776225536E-002   1.96031540018786        1.09275704143568     
 -0.280581137426735      -0.689961052734604       -1.92565644801255     
   1.39369466919510       0.866746567549453      -0.462454912232354     
  -1.28167487840798      -0.204657133314805       0.414000249601762     
  0.316148377324266       0.209096816714131       -1.22129690005251     
 -0.470060142409115       1.795749481394025E-002  0.616807610817583     
 -0.206759810890855      -0.481818454311655       0.943435925053325     
  0.513338811350778      -0.431947196397935      -1.255895436908034E-002
 -0.394354318521237      -0.303264740617209       0.586391565685434     
 -0.286046428671193      -0.364898745584321      -0.549932374245748     
   1.23574887843797      -0.334392204251909      -0.820789853280590     
  0.408593464163853       -1.20317039166268      -0.571364236956093     
 -0.556759739823016       -1.22503009320877      -0.128724522096936     
  0.469511958954921      -5.913811895884663E-002  -1.08901309944706     
  0.698845191451053        1.72461600705849        1.02667933896949     
  0.497463427454116       0.477956565866047      -0.171214869172740     
  0.446529630638887      -0.252396589451014      -0.396185088009628     
 -7.489844232823969E-002  0.591008433057437      -0.656616867988878     
 -0.776460386867140      -0.279328017634348      -0.296993746575886     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.1199463679787       -17.7251929588999       -34.4792704174829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3698184767939        7.09879957216229        2.49299795448803     
**************************************************
     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
--------------------------------------------------
  5.326624171072402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82366025283538      -4.462083484662525E-002 -3.722806929072085E-003
  4.991006980733190E-002   7.96556907267662       6.467905299370000E-002
 -4.126780933828156E-002 -4.494775208654554E-002   7.94320742151644     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.98038428289080        2.89505623452638        4.72618975623218     
   6.72311598489889        2.41019626013690        4.86158809606004     
   3.20269374606424        6.75678039136639        4.49390936504971     
   3.18050969620730        2.73577552941480       0.557114114305911     
   6.97836459984293        6.67039604292079        5.02021150604746     
   6.95659293674808        2.75923562053445       0.781698912985621     
   2.85396972924183        6.86552925305210       0.664826886804248     
   6.91914395135605        6.70722572365724        1.15402810768356     
   5.09176655943841        4.90933351707428        6.91492060181386     
   1.11435216965793        4.79987368141988        6.72204429695909     
   4.86527439895483       0.787201758846786        6.78859387415005     
   1.08101139798913       0.831156499959281        6.71967244314758     
   5.11010036265332        4.79796107927380        2.79408253791437     
   1.01083770315333        4.61106726930381        2.79163617635043     
   4.98730950478704       0.761211509827381        2.63850580870736     
  0.947339627166744       0.690918732778753        2.95176394395895     
   4.95385314541683        4.84279987651585        4.70959220234323     
   4.72160160994851        2.87913046444901        6.53803996451845     
   3.20904815879071        5.10879168653998        7.07216055479812     
   1.58732643810507        5.02790506893387        4.78439258111136     
   1.77388582305114        2.98720500213259        6.65989475632798     
   6.98526360769185        4.34564367062131        6.54961049936775     
   5.07277087087895       0.360994547095278        4.63898625125315     
   5.32366114693458        6.81434018753136        7.02990007041367     
   2.96183387068870       0.499115306441805        6.54959675498667     
  0.774156809403438       0.380433861598055        4.95739224599426     
  0.627574289671710        6.74939349819679        7.02035127550666     
   6.92341646600317        1.19005317492118        6.85808803439787     
   5.37645821058335        4.60100545100660       0.895813911314799     
   5.17229847530222        2.66914544362801        2.85706181925291     
   2.89136762440452        4.42184474949287        2.36461804993225     
  0.669828416737761        4.71178108568024       0.740717088685827     
  0.493054929064996        2.70751313417781        3.13033750177012     
   7.00750250245296        5.22820936577048        3.08500057699512     
   4.62320247720752        1.00091408367660       0.872655201762013     
   4.66927695028131        6.79857609757570        2.44939268804706     
   2.89514977223932       0.911514250225508        2.87395861429679     
   1.18962051553175        1.02706545997757       0.676550054941923     
   1.33965557981576        6.78506246448715        2.66414747788565     
   6.97997998116644       0.604622946906713        2.48862592403642     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.904404800975     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.736922103416675       0.467223399553683       -1.09855530640232     
 -0.456018547875941        1.39408869996868      -0.272106356867054     
 -0.734075197335108       0.280712240577291       0.194472590856035     
 -0.774061384256867        1.35500390746514        1.48786685793931     
  0.142543656810821      -0.810126119487245       0.319078148673290     
  0.545686658196301       7.511965082244217E-002  0.189747684102081     
  5.545256312387155E-002  0.141353590693784       0.849253766085400     
  0.608622147256302      -0.710802832015326       -1.58639680532222     
 -0.184421218805327       -1.54464255092088       -1.02668598951718     
  3.544673323974214E-003  0.446286280250361       0.443231486856482     
  0.806212432604483      -0.994807314053189      -0.556731610218457     
 -0.116064337304815      -0.406942804199841        1.54720477758886     
 -0.898514771525441      -0.677535937949195      -4.544587474102056E-002
  0.431670530884679       0.933146926761853      -0.138284705613447     
 -0.653477380599501      -0.165592345719759        1.82420221939081     
   1.51106331906448        1.37046067072426       -1.33409719218346     
  -1.02778761039864       0.567709126203565       0.141198647005627     
 -0.164920168497980       -1.36795097645622       0.291676233108471     
 -0.691631428256374       0.373940768352798       9.443779271732332E-002
 -0.571549578170769      -0.787440534776562       0.206575773520870     
  -1.75315307676525       -1.23439964192539      -0.553415698387639     
  2.834982835371825E-002  0.324763848433520      -0.774086145523640     
  0.621542428231686       0.775658768338623       0.599296134587228     
  0.190655293498223       0.573103262722051       4.851019358024598E-002
  0.365079675602792      -6.544195103652668E-002 -0.224673643874380     
  0.152914761886762       0.716704213419469       -2.24542454917446     
  0.523206505462380      -0.226166919977136       0.314225995438262     
 -0.559378959218625      -6.673446432466890E-002  0.130346364569898     
 -0.137413958517423      -0.109885460975738      -0.325740571050189     
  0.464338351290072       0.877196684348193       0.629112272860085     
  0.597931794558798      -0.103372163460495       0.806263275865391     
  0.170464294910977      -0.528604812033195       0.867338215948349     
   1.43716260486365       0.754774097553698      -0.138112966682664     
 -0.207513757771942      -0.239055319090963       5.797822827649979E-002
  0.647745596877211      -0.180135740875233       -2.63167691379729     
  0.218484838593235      -0.814877681190844       0.438024551779246     
  6.021396904377797E-002  0.407232534738182        1.11700535132525     
  0.206351350164066       0.227639319467056       0.304097550053963     
 -2.167854074380491E-002 -0.694498946548671      -0.442121160410733     
  -1.58804873915262      -0.331314585022634       0.495350575851122     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.6085388718826       -60.7732732248451       -36.1269899102198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.42775619666874       -3.07114655682005        5.18827841648183     
**************************************************
     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
--------------------------------------------------
  5.326624171072402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76624107134061       4.658331875086662E-002 -0.137394528964073     
  5.001793361329041E-002   7.87127848194395      -7.149510142330924E-002
 -4.128217761876128E-002 -4.496340161965739E-002   7.94597302109244     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21983531819631        6.13572628918412        4.65913871685332     
   7.16883821146841        6.18091064443643        4.46188591948817     
   3.62214800050142        2.27915812408173        4.09087637794106     
   3.39228574176420        6.11423232752468       0.521195168686446     
   7.54275397367729        2.35430684670109        4.09580412012542     
   7.31940258022830        6.33734258696167       0.507554570502402     
   3.74857823112135        2.16622743877878       0.453309360408159     
   7.51839234350969        2.23023764458576      -7.178680071620713E-003
   5.19225844550655       0.236873858227696        6.33120433670140     
   1.52601895231644       0.216190820114136        6.42682343131732     
   5.43606068414607        4.32492750441190        6.39108963040305     
   1.60928656927909        3.99780474139292        6.60009972689858     
   5.29120695769763       0.239332838064928        2.38169587546230     
   1.36784813093629       0.378721604108314        2.47161680634271     
   5.29953001806737        4.35443596653284        2.45675793434665     
   1.64101436332243        4.30793211607864        2.44779210226596     
   5.09495421960938       2.519644427513104E-002   4.36834374680551     
   5.85447623592447        6.24164670144824        6.40525411474279     
   3.52908571515357        7.73154831393662        6.56367249906425     
   1.96823509136255       0.577017878244675        4.50203352931679     
   1.22408799521395        6.07123567793580        6.20660718303435     
   7.34486931605543       0.687381181816779        5.96980568457970     
   4.95261843643754        4.40009284352183        4.45102606104750     
   4.79367328424802        2.09307524442985        6.15497517939761     
   3.46717272237344        4.71136764081258        6.64915528958734     
   1.92964148414541        3.73627267704343        4.48709156800768     
   1.87933989019930        2.22962400034739        6.84484303175537     
   7.36357546236773        3.95990905241939        6.20868493278877     
   5.61157243272524       0.691932725013097       0.459667215127788     
   5.27389232221081        6.18181777986383        2.15464372345120     
   3.53227196443555       0.694550960213911        2.20325755978507     
   1.19996014782433       1.572516688539004E-002  0.563350676195449     
   1.90942302765782        6.14392460674963        2.60903944362263     
   7.32037794273948       6.319345915809882E-002   2.61045405291570     
   5.63018820742526        4.03946581048303       0.279509988567446     
   5.57500327028238        2.27922174577020        2.59978768102959     
   3.55660035954624        4.15751462976354        1.87157861786608     
   1.12485750683088        4.50527841880674       0.633721106754821     
   1.39152505908067        2.33645941860361        2.33986545284330     
   7.32314442551335        4.48709353199009        2.75254385298666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.580062442263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.691146563138746       0.312629289906953      -0.329538804681434     
 -0.165748406195855       0.166121766091766      -0.322446331282822     
  0.311034279324373      -0.628799799402530        1.16401147098033     
 -0.429765493775673       0.664063072325841       0.458445523426609     
 -9.635408922719886E-002  0.254566748924063       9.701209720784268E-002
 -0.602048964314870       -1.21362970173046      -0.343220525904384     
  0.196224535814355        1.41518678457400      -0.884680908568542     
  -1.00861713414386       0.676352547785298        1.17641773987764     
   2.42701460603584       0.998803623640183      -0.384707472504501     
 -8.222106626150960E-002  0.486267920817808      -9.820330127258499E-002
  -1.32413202904130       -1.20256267923050      -0.352244183388414     
 -0.574700871776502        2.53698608238606       -1.46357340555488     
   2.14048274636241        1.00075139919461        1.21093312599105     
   2.11301506736112      -0.766278990816156       0.651204512959937     
   2.27486620983227      -0.895668750742262      -0.600309843603386     
  -1.40818775394368       -1.23550606225176       0.316309453720632     
 -3.195417167765129E-002 -0.651984206135136      -0.306014698107568     
 -0.199409126317561       0.100453022193128       0.900339209171712     
  -2.21655453484023      -0.426744045259000        1.05119646930699     
  -1.32062353390870      -0.624284418044937      -0.214534502179098     
  0.236791340334803       0.757670745430488      -0.240230548441563     
  0.437560736607131      -0.178524305433241       0.429420464040194     
  0.903599442148301       0.384134271042307      -0.379190407419239     
  0.867655376802071       0.782134734036380       0.461549296329507     
  7.468964645300080E-002 -0.753169049048973       0.186675163258216     
  -1.09960386487881        1.66517243651446       0.214778344516439     
 -0.527194838148841       -1.15991350118221       0.110180002362452     
  0.577062828186649      -0.994243566492286      -0.886112826448223     
  0.272464062960985       -1.09486411635543      -0.754055160842771     
 -0.185975976420912       0.448519752415022      -0.503977269272630     
  -1.75026749539560       -1.31261271377743      -0.430299146356008     
  0.216833230566784       0.350218468672016      -0.705183691723702     
 -0.219699777222327        1.24108390582364       0.379048231370445     
 -0.163936442700322      -0.101194127214385       0.258600228186863     
  0.384976219348466       0.101042414696656       0.572075062681109     
  0.157157634576833       0.600959381017844       0.195099409058815     
  -1.30134139945165      -0.738466076374869       0.590251591627130     
  0.782188246599281      -0.461919259489580       -1.11996155208648     
 -0.527870635877910      -0.688112715869584      -0.647756815085522     
  0.179805200455113       0.195487934302293       0.541062027037953     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.05776950862401       -6.51249828485583       -8.27580659245637     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.50783863930388        15.2832276862079      -6.251667460671409E-002
**************************************************
     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
--------------------------------------------------
  5.326624171072402E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85260498779188       4.714638868872542E-002 -0.140087053799757     
  4.834733935763454E-002   7.64653481874598      -2.246162209441702E-002
 -4.076520688981312E-002 -4.440033145588852E-002   7.84646675223535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.14199886712100        5.97264788224325        4.49699551021350     
   7.14506900051407        6.00946623033273        4.38063100403290     
   3.59690517212367        2.03737289427319        4.01976890720427     
   3.39617289130924        5.96644282517286       0.477675682632677     
   7.48572310131492        2.33412630350376        4.08547835379125     
   7.34027969272212        5.97665653002417       0.341048307731876     
   3.74260653655886        2.19463376778313       0.366070154978350     
   7.55799609566454        2.20453179267840      -8.215330655513306E-002
   5.35269645733465       0.233332811214909        6.20542359439976     
   1.38285484178235       0.324051013220998        6.36575143607592     
   5.34886916939398        3.93538677372675        6.19515930720358     
   1.43085505985142        4.20980980204868        6.22008585540814     
   5.54306159364120       0.152445524892380        2.34344421500935     
   1.51796565241310       0.188812926002222        2.35739887439606     
   5.60928597303588        4.05970877116540        2.25435376257574     
   1.42741128030127        4.04965476795660        2.38620790281309     
   5.05240320218854        7.60943600830920        4.22869214904010     
   5.58927464341773        5.85790662491147        6.36192085021552     
   3.45272969295174        7.53166769467421        6.57966018197336     
   1.64470045581404       0.617697632674405        4.36037503479971     
   1.09662550785374        6.13365941322909        6.05248528249638     
   7.16231286049484       0.599950111790158        5.77726884767305     
   5.25722000340908        4.35297671143471        4.24608027853385     
   5.15811516821181        2.02057343439453        5.99308220810860     
   3.34060756519622        4.16109371020548        6.61008276577001     
   1.67590845740959        3.94543666568608        4.30884879551412     
   1.73050064252107        2.24116275250381        6.50954111020235     
   7.34067834448151        3.87537219895132        5.89348577605325     
   5.69287401884874       0.354866080074012       0.352677145480275     
   5.24579875454492        5.92568074468465        1.87582219852829     
   3.72167724924726       0.473108770349173        1.91182491941262     
   1.09251352231211       5.382879487689990E-002  0.466473753861283     
   1.72992138904970        5.88204785985297        2.50250096943633     
   7.38438342068987       5.217637832848411E-002   2.74867601428131     
   5.86285536722952        3.85392853483067       0.322724713795632     
   5.50227240025393        2.08699817638834        2.61723579636894     
   3.51744801056198        3.59170333809488        2.29164191256034     
   1.33526235730080        4.42128959524117       0.390152544529764     
   1.07256548593156        2.16403853174699        2.13299185595617     
   7.31702641007264        4.32104291176205        2.53971585649453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.546641393936     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.52793023872144      -7.068252225765270E-002  6.978930085538776E-002
 -0.674276775809724      -0.139942798354000       8.232753371699263E-002
 -0.284254624398774       0.781663949188125        1.31298347491449     
  3.149338230833399E-002 -1.125696920843718E-002 -0.385355681007301     
  6.660604578541554E-002  -1.28202316797805      -0.432269551375121     
 -0.866174380908637       0.337936043067687       0.101527219431377     
 -0.130636431320670      -2.651706800644972E-002 -0.812381820594306     
 -0.111717864935987      -0.251686686438993       0.887443957748773     
 -0.465394125155686       -1.77172727061601       0.277840127342722     
  0.699712193878563       0.207239314575884      -0.891068724229747     
  0.406974090205292        1.60117631491774      -0.490972774315770     
  0.392903385942158       -1.82105694322967        1.35736977179740     
 -0.737208798574693       0.575712191257631      -0.632256665288129     
  -1.40426574771248       0.948966014824948       0.735917159740398     
  -4.08633401987787      -0.676767125771380       0.255518948861216     
  0.924849589252932      -0.887294506643832      -0.646397647324948     
 -0.185467025150245      -0.765949224169994      -1.402589919037676E-002
  0.425010657359598       0.691805278879626       0.471541039628632     
 -0.863156774904070       0.416668732077072      -0.283090433993142     
  0.825359991601074      -0.729766805163197      -0.432566224358851     
  0.490227997941836      -0.929457420852506       0.191996519085525     
   1.95933256236676      -0.562321013802248       0.638411610257503     
 -0.602241680857496      -0.408795647841890       0.587469902942750     
 -0.958819225096791        2.04274559911444       0.250392132723541     
  0.948404599682160        1.08035379159949      -0.592386293580265     
 -8.957572087154612E-003 -0.164285910217788      -0.147642269401041     
 -0.719070329171037      -0.827967125652760       0.333507477756551     
  0.371013100111333      -2.766890256511729E-003  0.314784717106645     
  0.965038890747490       0.896333616010706      -0.519633234864866     
  0.708335963573425      -0.467865803761654       0.702895834781685     
  -3.32311960746510      -0.675648461593404       0.802999977098135     
  0.387631196746647      -0.108361479001307      -0.487820051847253     
  0.728582581226551        1.63869675691276       0.327426525588973     
  0.536830170581422      -0.202438706637223      -0.955074384635665     
 -0.562344457841115      -0.527898147156553      -0.732680365996155     
   1.58882170359691       0.986068124404461      -0.129963313737371     
 -0.775929357033916        1.13633571040851       -1.28965047021825     
 -0.375917873418555      -0.434382119041915      -0.146773625270609     
  0.490401298170097      -0.129777224130095       0.170607640643760     
   2.66044421187570       0.542468999912035       0.140840345255564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.4067470879712        39.4048940582927        23.4422487216806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.13297311875883        11.2844076064102        9.33114216389779     
**************************************************
     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
--------------------------------------------------
  5.304706460857241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95834454363420       6.740213343185039E-003 -0.137580141650478     
  4.777915101676202E-002   7.59913884464829       2.971859654460902E-002
 -4.056378235120615E-002 -4.418094544119851E-002   7.80769665719964     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.23930544037080        5.91219502345489        4.44582089573497     
   7.14163173238789        5.94763949510610        4.34272356634962     
   3.54186454125665        1.95985131884990        4.09925813382849     
   3.39525569020205        5.95910888110448       0.508999141946700     
   7.54736628750524        2.21319788124770        4.05607393342231     
   7.34361615911609        5.83141666399864       0.333185426231594     
   3.71049595817780        2.18093360915023       0.213960581598597     
   7.61483487925228        2.20104616192935       9.947996519024803E-004
   5.46369976556166       0.117501910544727        6.30841989544710     
   1.41583689951836       0.282845322703294        6.18241157896508     
   5.44895514586505        3.95812436158391        6.04455716287661     
   1.38803593108694        3.93077928986297        6.13854195496603     
   5.59946192292387       0.171123342006925        2.20043693182047     
   1.32992057110674       0.206991642779291        2.28277352096181     
   5.49535480778706        3.89962290414486        2.24197915038666     
   1.48475632228973        3.95080386635768        2.29041226305556     
   5.16324722021694        7.36451948137067        4.27322841443417     
   5.70953978413065        5.91468403155710        6.46395525212723     
   3.40852504881462       0.133241860430636        6.56913025432128     
   1.87014467657572       0.353239512311280        4.19893250940996     
   1.29565994650741        5.87577319303394        5.86237098709131     
   7.47986600061487       0.472403694103866        5.89130223832944     
   5.19736674119843        4.15159831189471        4.15523178029107     
   5.11327213843589        2.08811178643029        5.96122706461872     
   3.50311346945692        4.37810601753688        6.30435040524831     
   1.58665257733064        3.73070538968176        4.23431849068590     
   1.51419848522527        2.12792004325095        6.30055049572715     
   7.32790408855078        4.02129035090576        6.01442231119797     
   6.05644488789493       0.657984854672060       0.341432532889137     
   5.43445270612012        5.84850867183084        1.88900268031876     
   3.25425550725877       0.441035383918871        1.95070478110732     
   1.20094614005042        7.55324537613732       0.343462840969907     
   1.89879478280925        5.97466024984842        2.52388340064525     
   7.56282809269653        7.44708145910533        2.59125142307053     
   5.63848302407460        3.66410165056762       0.245112894718000     
   5.87111191137385        2.06981721935019        2.60046362988581     
   3.54974586794591        3.83018307350434        1.95436344862605     
   1.24214872783994        4.22564879803288       0.370464744409891     
   1.10997467362612        2.05236357374964        2.15344538836956     
   7.45749761424180        4.28256241885208        2.30646609101526     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.383158994540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.494772012753388      -0.278909548122642      -0.358705932296216     
  0.683814385485859      -0.653425050099098      -0.280891506402663     
  7.922785800174910E-002  0.325531505565865      -0.215986663131946     
 -0.945438508121277      -0.106213121474949       5.369103395960208E-003
  0.975897502762342      -0.295715033276047       0.465001912870351     
   1.32966941942146       0.314564412356328       0.677916597315714     
 -0.509737443169889      -1.660545049662285E-002 -0.232977302639792     
  0.452283422492144       0.160544248353151       0.813543567109432     
 -0.613698459956008        2.11768543174534       -1.40947905762313     
  0.840097038646447       -1.55763309463830       0.453754119307929     
  -1.71892361839204       0.922567764535969        1.13238355100942     
  0.877619514057758        2.28857956425014       0.744693214622067     
 -0.619402740564141      -0.306466317373668       0.311510367902831     
   1.73958844375544      -0.551151571811834      -0.280246548097127     
  0.190949751767055        1.21931466456445      -0.659785008318868     
 -9.337663673244433E-002  0.936667430609543       7.284035688398738E-002
  0.183718215046312       0.863046536064751      -0.480952397714102     
 -0.252767933712059      -0.265108707038734      -3.894081033453236E-002
  0.680655426271345      -0.617172362653585      -0.184358682632111     
 -0.592403924910424       0.814578748654405       0.759317786511524     
 -0.387224643009528       0.499117489485482       0.500076241581828     
  -1.48245571827127      -0.221932389461998      -0.950958927520610     
  0.406250681684205       0.165899201925949       0.570152100177227     
  0.215324804092420       -1.06962487818301      -0.595558117540801     
 -0.745300507347822       -1.00705588178103       0.501683794188308     
  0.504273753080810      -0.236021605900173      -0.518027152629222     
  0.836751095075902      -0.474950406732420       0.390631395391197     
   1.24685279163228       -1.13474732599029      -0.616521337869870     
  -1.96687878232983       -1.60481452039280       0.508228814396394     
 -0.495571182366851       0.773331500124012      -9.488705319823277E-003
   2.34136197452121       0.769273113805779      -0.354587695253700     
 -0.286581051060015      -0.160692686570804      -9.795562231962407E-002
 -0.532482828624464       -1.77017059129694      -0.717925281157382     
  -1.31435441076568       0.648727767342416       0.154613742007032     
  0.248474496434496       0.154502692995692      -9.802406368867142E-002
  -1.64222562497055      -0.596353356545966      -0.611288907224334     
 -0.500455141575467      -0.693133504443295       0.556009725075472     
  0.580039940085691      -0.172217961460728      -0.521922937702886     
 -0.410688803122474       0.956028555110939      -0.156406254230659     
  0.224513306578764      -0.148451387338692       0.783403861213941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.6315762023803        47.3264965965312        19.1775186374499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.24540205647841       -1.38104150004536        9.79243450052926     
**************************************************
     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
--------------------------------------------------
  5.304706460857241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12316813993707       2.178822598881206E-002 -7.272586255186844E-002
  4.776851319029809E-002   7.64562153994748       8.860478590441276E-002
 -4.071842869627522E-002 -4.434938194633665E-002   7.83746290880296     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.54233073554985        5.87031497357166        4.36899855214425     
   7.22840932014761        5.93768088738714        4.27515256466955     
   3.50200248546030        2.00115745609411        4.21527377920240     
   3.24865223319911        6.07186789680908       0.480574924390357     
   7.72461505265794        2.02562393682948        4.11666059982332     
   7.49059250201944        5.87189480315648       0.494106699894741     
   3.54393480713574        2.21202140998365       2.069149880300306E-002
   7.66945087735116        2.25595947673744       0.222941461418415     
   5.44073867151192       0.267629221374513        6.03854574608630     
   1.42180963343304      -2.151651751419308E-002   6.18498322542869     
   5.36368550363929        4.04357769062783        6.24299783961707     
   1.53485812905082        3.93467245401034        6.06101847268539     
   5.34420370658730       0.271081893675680        2.13998384089151     
   1.49246845420713       0.160346317901666        2.15394098445657     
   5.38022074714684        4.05677581650027        2.20542731827047     
   1.46372225210525        3.97363618850513        2.27394449699554     
   5.10365066250486       6.045249450581754E-002   4.12172775244375     
   5.72658538816067        6.02975238797372        6.27893913826649     
   3.44075580951078        7.46903065354716        6.25491332369968     
   1.67991500120505       0.496018801077754        4.10346945181839     
   1.18316994744436        5.74568644211827        5.95546080749620     
   7.58734350736429       0.298981003456744        5.69490490480980     
   5.13556001739422        4.55760155406784        4.29406507462770     
   5.26112640894296        2.16635305213579        5.91273184826811     
   3.41669333708006        4.18398707019737        6.56936411279290     
   1.83050315488252        3.76900218382603        4.13051774787865     
   1.77113236434492        1.95659452377872        6.41036874192020     
   7.72130235119072        3.69910237377147        5.91668936769772     
   5.69304731931155       0.574353925332648       0.238548199144265     
   4.99193197770526        5.88493960090609        2.08774810157306     
   3.41383735715450       0.515797490885582        2.01817863383103     
   1.16459465964749        7.50333907041612       0.352290753989080     
   1.64427636170905        5.96350608441499        2.50049237218901     
   7.48735581420793        7.62281366457465        2.47299170359655     
   5.99940139005840        3.88583238931543       0.229587291603899     
   5.60551567873588        2.26375227346401        2.59366460848810     
   3.45140577735653        3.68041364270194        2.01338289176019     
   1.08561072423960        4.33114754074443       0.421772413377048     
   1.13816476769382        2.09341424810643        2.00524250858357     
   7.66227425146665        4.20380975065016        2.40103507510293     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.513919739853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.20243257577547        1.79489946277279      -0.443543488806052     
   1.09815615179119      -0.175198124371519       7.596694480726199E-002
 -0.228722557404450       0.105336965484591       -1.59365402278440     
 -0.109861619877328      -0.792190176387671      -0.194995138921918     
  0.150178249469620       0.431238111139557      -0.739689123785936     
 -0.132757708233915        1.06028607009772      -0.308898648723033     
  0.594690867371696      -0.399004171953945        2.09153374407757     
 -2.624949019410999E-002 -0.833886289792813      -0.521078947952671     
  0.515526920752559       -1.02316012082652       0.788463582175987     
 -0.440404865882386        1.00484904846687       -1.71037052876483     
   1.67895349917377        1.19497595917559      -0.438054843062095     
  -1.36151350031296       0.571294787982907        1.04720763214591     
  0.652228277591068       0.515572174447890       0.209325766469138     
  -1.52045507767443       0.652159707197268        1.22590910530205     
  0.318259679212689       -1.01978869192452       0.506962481845988     
  0.128896555548880       0.951207558882514       0.232440327329263     
  0.853012834397851      -0.186529554891488      -0.303241318334431     
  0.397091971234719       -1.09563231254334       0.923760196565362     
  0.275732744341078       0.393162974954543        1.22367295775737     
 -0.106220470881547      -0.126946562917592       0.711377418054643     
  0.378027741425376       0.847974615014151      -0.288011484872319     
 -0.837605689051245       0.180765463560919       0.657194662814325     
   2.07975015746732       -2.78903061521779      -0.551705140912711     
 -0.503871882478587       0.108053160796870      -1.624262503090161E-002
  0.744443111182295       0.380821737361178      -0.211081094166702     
  0.121873831769809      -0.559865111096499        1.23959266809189     
 -0.804500884993664       0.328611669783669      -0.252796617643378     
  -1.24271181827694      -0.530482455648630      -0.591301661147898     
 -0.221818551524820      -0.145070685841064      -0.244469114485000     
  0.967628932218291        1.21871255014041      -0.684322631655532     
  0.346895541950913      -3.345672025351666E-002 -0.740868636066987     
  0.324385406770749       0.146943480485625      -0.415673810351443     
  0.859554020504105      -0.394375115865136       5.531910954446153E-002
 -0.566058633388753      -0.257396696480887       0.152796512562899     
  -1.47409945505677       0.120770018422117       0.479789470796026     
  0.734210663240076       -1.05211647384794       0.160834885200007     
  5.339834045031054E-002  0.182930983979241      -0.856482458284956     
   1.11993697020012      -0.785866971755213       -1.24461116005075     
  0.141731579913410      -0.443169000961121      -0.104995423886806     
  -1.76665278944875       0.454681273802596       0.682754916171935     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.4690793523456        10.6161804651598       -24.6440233651170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.0491565343175       -2.03190969247774        10.2689467452715     
**************************************************
     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
--------------------------------------------------
  5.304706460857241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14176403252092       1.302355604683309E-002 -3.315327196779261E-002
  4.781806835858130E-002   7.66214938412407       9.920551340995816E-002
 -4.081323686744721E-002 -4.445264437392701E-002   7.85571153844786     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.54741368579137        5.87082016439271        4.32878299152528     
   7.26940043938501        5.92926456437396        4.26244203952653     
   3.48320923242108        2.02578055762287        4.20055753568645     
   3.19498009436010        6.07982040974278       0.448087104085526     
   7.75333307876353        1.94678625835824        4.13390333660647     
   7.50941977801803        5.92619330272289       0.578755535625329     
   3.49022352618398        2.18953765978738       4.179542285290421E-002
   7.62184249520621        2.20664547065262       0.265700966260871     
   5.45257532484017       0.180738675446368        5.97505169808575     
   1.30118449740589       5.517791911833817E-002   6.17045054564699     
   5.45529805746953        4.00714155327471        6.23421125808784     
   1.45021240427092        3.89029255051777        6.01929418682105     
   5.30258559941122       0.317624248371606        2.10956407659325     
   1.45194417948304       0.173205930208155        2.21335438141362     
   5.40469719929887        4.00640169952265        2.23301790351459     
   1.42601035897964        3.99546130036203        2.36688322928963     
   5.13330462216014       8.320674025098476E-002   4.03431957930423     
   5.86760562761041        5.95588993176116        6.26509514341749     
   3.43967910737313        7.47972122213747        6.29407937946479     
   1.63154471396297       0.604251674868282        4.13542838652606     
   1.14066274946995        5.89434515328902        5.85832120609349     
   7.47649092185481       0.392065670014745        5.83369794259362     
   5.33921470279050        4.32090188681313        4.23894286869258     
   5.20458694713607        2.08310970744376        6.01605738171439     
   3.52561055075237        4.25817333884400        6.74235894251806     
   1.83666631511749        3.89655374426070        4.23765194568742     
   1.78247231152835        2.06468664046976        6.33820230066975     
   7.64298109415214        3.71908495783600        5.91816866322056     
   5.68588907740785       0.719099906431351       0.211430110663188     
   4.98957201966025        6.11102764425372        2.08470273519417     
   3.29740589828087       0.408380301370212        1.94348644572503     
   1.25509533122040        7.49421137710521       0.317313375967638     
   1.75478197940142        5.87391052921189        2.58525842387681     
   7.24396930325599        7.59640127640926        2.50505833123263     
   6.03594492599799        4.01427444397590       0.406514063520742     
   5.76568897151847        2.16570509919860        2.70319450281453     
   3.37383158560587        3.69973895368847        1.96363082763272     
   1.14249371477756        4.38751125765009       0.398418943820148     
   1.20886587942534        2.12335411686640        1.95449560910251     
   7.50512935824767        4.28606701127182        2.51908239460584     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.444454074983     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.811405669490799       0.599425708957427       4.233876574615838E-002
  0.612497407303959      -0.537283091831749       0.536853940132374     
  0.867167549866432      -0.188261095801375      -0.992086046272208     
  0.484154233296398       -1.08264381424034       2.079922284021492E-002
 -0.885819780469194        1.33615931695775      -0.385907611304600     
 -0.397705264229493       0.362776144603870      -0.737897789258697     
  0.634506311202672      -0.160963994650162        1.54427702901603     
 -0.356938178895475       2.634125842512063E-002 -0.679191283947857     
 -1.175170209682314E-002  0.231326653486629        1.46389137095009     
  0.968132651756776       0.417554786390333       -1.58980758510893     
   1.28492587487300       0.935366869174343       0.236455148525375     
 -0.308365569064656        2.70739511670401        2.54146206409249     
  0.877860099636969       0.218164811324243       0.208654684102469     
 -0.745489834822255       0.134900732091813      -0.131096804258491     
  0.529514118566099      -5.733070548895084E-002  0.909240770788953     
  0.213531873048300       0.645284160388372       -1.16832848067222     
 -0.285854409167307      -0.472729916840393        1.10827935372848     
 -0.248931293933117      -0.346095400246371       0.640448050463954     
  4.632255794000584E-002  0.263676429385555       0.274392780267046     
 -0.191871646435948      -0.682484025668448       0.429995899318631     
  0.108833123659685      -0.340500533633615      -4.583872141542070E-002
 -2.252786440495001E-002  4.596146398841903E-002  0.338830327619135     
  -1.00175400941233      -4.897349883299925E-002  3.264499502116899E-002
 -0.797927329222599       0.607996614326304      -0.590805996718308     
  0.176479776126481      -0.279028975570863       -1.61336132137213     
  0.168472456428209       -1.19521538299568      -0.495784975454951     
  -1.07306345563126      -0.576736068026855      -9.135306852371103E-002
 -0.923535826408352      -0.749442064692863      -0.256215571239769     
 -0.270952990886556      -0.783115089215580       0.382820473829255     
  0.379448770516511       -1.77771643074302      -0.382642120315386     
  0.533782028019258       0.800374260933097      -0.256182918286635     
 -0.420901080044434       0.605784751527552       0.495943675739259     
 -0.536579555116890        1.37374563757361       7.246288302483400E-002
   2.20918970322105      -0.101413370159909      -0.191177041130279     
  -1.05030683358383      -0.847973206553677       -1.01655541857238     
 -0.466010052736269       0.425281158405748       -1.00132336451239     
   1.03767724528010      -0.121023854228343       0.159399597962482     
  7.705911258408640E-002 -0.758718653579953      -0.288716396253196     
 -0.803603224129544      -0.703183001645478       0.289938670243075     
  0.370806998317046       6.373428975088273E-002  0.164940946220133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.2350159524440       -9.15316052141609       -27.8086593397876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.72279842275594       0.861187575767259        6.29531499226581     
**************************************************
     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
--------------------------------------------------
  5.304706460857241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11932483323013      -5.034691391715182E-002  1.892429680680999E-002
  4.779432083064535E-002   7.67752222023443       0.122601128223585     
 -4.093838310821041E-002 -4.458895018455474E-002   7.87979962464285     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.48938278988214        5.84223651037963        4.28824810791062     
   7.32342903583626        5.85034771387468        4.28604861354750     
   3.47291925417616        2.06456477792702        4.09940840826814     
   3.10673277200657        6.00589758680368       0.384219691201686     
   7.68073431876467        1.83915855078476        4.10807578072628     
   7.42269873050154        5.95725225026705       0.676154921237838     
   3.40761287869851        2.10763883976056       0.150809364943027     
   7.43944792231394        2.05774221624634       0.239320873168731     
   5.38707923069005       7.471874556839732E-002   6.17881470744245     
   1.22651403272246       0.225116117256419        5.98421854049908     
   5.65810208720676        3.91676442224250        6.21198752334915     
   1.21612260952115        4.12795574474736        6.23291668587616     
   5.32444810457293       0.278436624333279        2.11639680595488     
   1.31047724577487       0.203150934301879        2.26282842576204     
   5.49847327694701        3.92634585359391        2.35981471315951     
   1.43506454414637        4.06257399207521        2.35166037355066     
   5.17297032577014        7.47884078886837        4.30261692165748     
   5.98641642995860        5.85755115622409        6.40709655004929     
   3.44476090500436        7.51546013947431        6.45010951715950     
   1.47014087421849       0.390601404555466        4.11660556350526     
   1.17018402767876        5.91740678293159        5.77914830568330     
   7.39324106163487       0.508666533013920        6.07667954117496     
   5.15257428285579        3.99259628737041        4.23693847034542     
   4.84219677615291        2.01175401107640        5.93403631092227     
   3.53556104195749        4.35139776649672        6.39372925657243     
   1.80120414727675        3.67670778076379        4.12875889451043     
   1.46418280057027        2.07783195171979        6.29316522955408     
   7.49031572957172        3.45612632593327        5.83006439659833     
   5.53050990101469       0.565190378742335       0.234157371899114     
   5.25450083201044        5.95846167402627        1.97058556352128     
   3.35573195192262       0.603506641237824        1.94229556997549     
   1.01532743751784       2.237081204429808E-003  0.220854398172388     
   1.71916957843823        5.98674112418709        2.61485622001717     
   7.69208151062569        7.53432834854261        2.51140368973849     
   5.77488731702629        3.77657579026590       0.309578111377059     
   5.77054059884642        2.04086521474076        2.31133737129706     
   3.50601261828738        3.73054736207513        2.07289015957577     
   1.20243751474830        4.24900916854200       0.269709855760991     
  0.919091685372962        2.18239741075909        2.08775057236090     
   7.59548811001540        4.33045160979794        2.59730488613748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.672010012393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.504723867926955      -0.238312568489245        1.10181877195590     
 -4.892214133143798E-002  0.133604278433596       0.894458266942215     
 -6.842341971688815E-002 -0.329807145348742      -2.517687473015331E-002
  0.755481201968993      -0.457599102363062      -0.474416942612368     
 -0.522081750817938        1.27713024382893      -3.730820245203807E-002
 -0.445352152614628      -0.207880058576119       -1.25638919646049     
  0.274837834761545       0.931824778971681      -0.966045750896881     
  0.715929948559353      -9.219008858785591E-002 -0.517806745741560     
 -0.618694419753895       0.586167484450144      -0.411240431160990     
  0.580851206625369      -0.960687094223987        1.86774712219815     
  -2.93220188688426      -0.109455559341640      -0.141839565737279     
   1.53679701645407       -1.99027272155969       -1.42338908938488     
 -3.691608930593218E-002  -1.49039739148027       0.302488858053715     
   1.94478405303802       0.274811200197287       -1.62885377621233     
 -0.495377270609816       0.549560805701767       -1.39596248225277     
  0.209233173841342      -0.791575631192779      -0.678253948379315     
  0.686913210167942       0.411398340994693      -0.565415440761764     
  0.413393348791024       0.135347322820647       0.282416976611550     
 -0.488129789513493      -0.216724801367558       0.100829349505892     
  0.515772536483828       0.435724773714543       0.516144849570317     
 -0.408033703694142       0.464123340348455       0.555794463759347     
 -0.211837667133886      -0.434148827962574      -0.641260142037775     
  0.700740378535043        1.01112561191039      -5.557649947374847E-002
   1.47846590179404      -0.167236003045177       0.940603956802821     
 -0.497634753234862       0.309945742776130       0.512322257090931     
  -1.01680575166798       0.854386950049728        1.10364088944426     
  0.874084887931534       0.557535316240586       0.625082575340449     
 -0.322705620887177        1.12408869379309       0.693594868646302     
  0.191760774339981      -0.659566068458353      -0.275712662466964     
  2.944207132585728E-002  5.603940351396801E-003  0.597204058128432     
  7.761577799627239E-003 -0.694753338218990       0.330351727746678     
  0.705248120482884      -0.442257376835978      -0.179364399921475     
  0.291337512986686      -0.248897004900685      -0.782057997079687     
  -3.00950221214285      -0.207342926295255       0.466387753388219     
  0.476226538533269       0.168735576301502      -0.129895777490620     
  0.325818319718519       0.483345551440663        1.33252756921347     
 -0.330445143086340      -3.345646185714481E-002 -0.336836035366126     
 -0.413457036303086       0.777988206624570       0.422117192089050     
  0.536282122962821      -0.584127276767452      -0.589765848247012     
 -0.872699617700070      -0.132636788970856      -0.132164246635763     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.6952319070645       -17.9670237231328       -27.0014333088270     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.10012711130635       -2.98375045225134       -3.86705367733085     
**************************************************
     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
--------------------------------------------------
  5.304706460857241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68535029310680       0.163807043843218       9.302024836149735E-002
  4.849322866237208E-002   7.75753496841899       8.495959605048856E-002
 -4.120679389382925E-002 -4.488129575957377E-002   7.93146319919703     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.00224492138535        6.19400681239433        4.27678026712103     
   6.93444122982686        6.06160745626729        4.38381920078742     
   3.10361506138070        2.20891623990720        4.07087487126235     
   3.14128356665722        5.89242526706640       0.220862442529877     
   6.93115467134816        2.32029999596641        4.09114844118468     
   6.90273901916214        6.05754759488667       0.210170744804429     
   3.25243261305763        2.13860358250280       8.315028264330036E-002
   7.01991870330326        2.25585424242043        7.92167369140958     
   4.93778352784890       0.133370039839863        6.10814279823281     
   1.10922319805780       1.176792821488242E-002   6.04449657276522     
   4.95399189804912        4.03482906671562        6.12722223531719     
   1.20147783245451        3.96481233675216        6.11297798031987     
   4.95095326135265       0.304346329694452        2.01587992865964     
  0.874182990332167       0.103247075678576        2.08989899052251     
   4.98673955702512        4.22238922653696        2.25851586731592     
  0.985092948064381        3.92805862435123        2.19950566079265     
   4.49521373930296       0.130029060813514        4.09908408557391     
   5.24624643700748        5.90960785511759        6.35140342170007     
   3.00705230799866       0.123528500713631        6.30939523428902     
   1.35092691367412       0.386588639590781        4.06541962771342     
   1.16193011845219        5.78774563323447        5.84038988570622     
   6.93277201228696       0.326739456243504        5.86315825819430     
   4.45175149897665        4.35102183198319        4.05507674360658     
   5.05500163793139        2.13576830817626        5.85183952118008     
   3.08787781057514        4.17739482001045        6.47480876351600     
   1.19828770180785        3.53250663227029        4.21037961796974     
   1.21094872251663        1.91871403890730        6.54005650532624     
   7.03082800958963        4.03314239148643        6.18468112035877     
   5.17779324517763       0.452612180507880        7.93211045204909     
   4.81046726383920        6.15948938238749        1.98244260234140     
   3.05259927057627       0.609554287000059        1.96694100474706     
  0.958169772450573        7.55659485467497       0.151406139511805     
   1.35145550221699        5.94865754069537        2.54021749610311     
   6.99115015981418        7.83694648473300        2.52453007276973     
   5.15736473380635        3.90764978384867       0.296983448347129     
   5.22157551157314        2.25647267853831        2.33669295893915     
   3.07339560363250        3.88532166613370        1.95940487246308     
  0.949004434171648        4.29596536731450       0.101607545756537     
  0.582736301148355        2.07200755390719        2.01118624987629     
   6.85694764759825        4.49174616786439        2.64458579238472     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.687592871211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.230878119848286E-002 -0.135108488588654       -1.05477257948365     
 -0.164842603797070       0.373675495744000      -0.383916491507501     
  0.531685919284861      -0.848344976364327      -0.763871187756999     
  -1.12999833477897       0.315919827528798        1.05798646494403     
 -0.150262673218935       -1.27160308945956       0.330181658365356     
  0.172885121967391       0.185786270934040       0.493993133028734     
 -0.104220701008979      -0.111324541158599       0.703013042369652     
  -1.19782475169133      -0.803259336361522       0.561624677417410     
  0.357069271501227       0.712037651953587       -1.63499192926219     
  0.211637011802158        1.18236297543906       0.489964245715621     
  0.523809203988409       0.143702620671933       0.388874538835380     
  0.365163260852662      -0.972808581579218       0.565195777899136     
  0.261912219277486       0.104759410623778        1.60017630871136     
   5.98850897516189       0.433348900371017       5.221427244324253E-002
  -1.04883262549688      -0.821624570385124      -0.874301737083666     
   2.17783747902379        1.17466595979503      -0.474468791811073     
   1.43155590054302      -0.330102069597696       0.181890613623807     
 -0.654444216524980        1.01791118204231      -0.203782933598400     
  0.870381940556911      -0.846958073349403       0.425243137059706     
 -0.523120532039143       0.190240347800903       0.254726759281596     
 -0.527727208572227        1.83524638382093      -0.431223723717779     
 -0.716098981827492      -0.635614890231588      -0.286215662716446     
   1.17063343157326      -0.427119085024542        2.01004529377934     
 -0.899088116473582       0.688156692811424       7.297825930816661E-002
  0.417216337510241      -0.664203646964853      -0.677659692011159     
  3.762243093123568E-002  0.674276555087707      -0.431069931735231     
  0.711705015668704        1.21126307708170      -0.782843384525205     
  -1.97483686330955      -0.263594315422671      -0.983231697029010     
  0.122963274670643      -0.163485341973083        1.57434635065462     
 -7.406075479002927E-002 -0.298930613160637      -0.736480965218740     
 -0.295367192922330      -0.189156025843591      -0.939399382983318     
 -0.195819360220100      -0.556087175766266       0.755757554253188     
 -0.387531108818581      -0.188688644727967      -0.440224794696345     
  -5.45268248011258      -0.790718733675457       0.275194013806799     
  0.370210656342860       0.426740673764866       -1.09963080016044     
  0.127236967928109      -0.151834698541864       0.434790889238805     
  -1.38076980565185      -0.477400876509619      -0.462007427476970     
  9.571810491811661E-002 -0.230288776732429        1.57053254310497     
  0.811800051113922       0.398492873693797      -0.975085489033634     
  9.237303076678105E-002  0.108667920999428      -0.159698020680468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   53.7648307304359        10.1742007505011      -0.322663342179269     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4408430890784        1.13390188050388       -10.5627215900474     
**************************************************
     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
--------------------------------------------------
  5.343702121273863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83473488541859      -1.888821850586972E-002 -1.119435110061995E-002
  5.000698492449530E-002   7.89474685801306      -4.068335523686767E-002
 -4.100631508949835E-002 -4.466293981213937E-002   7.89287513858964     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.446542696686648        3.90572834577883        4.62302191732521     
   4.33017995817720        3.71086838575591        4.35787434001252     
  0.164753211733754        7.68636469833718        4.36076668567634     
  0.538410645886878        3.83875742174088       0.604660183706559     
   4.41921105729130      -1.418975589726706E-002   4.40102137382676     
   4.49823300490572        3.75592161224098       0.491561387202881     
  0.473532152541362        7.81755170324530       0.656953489777321     
   4.27188997018977        7.69922472849630       0.364127878209926     
   2.47835647621455        5.71750609877554        6.30538414922640     
   6.30140958659592        5.75104123298628        6.40823026308568     
   2.42516578985545        1.79515827705540        6.46584001912764     
   6.42680307626549        1.82533640905007        6.43056533259797     
   2.31525480889538        5.87696273194445        2.54885098904295     
   6.43496801707444        5.67326549101074        2.47603681102375     
   2.48628013292878        1.82853649611889        2.56994689390499     
   6.39079069674135        1.80850820209842        2.52562653630936     
   2.22552289374182        5.70192275378670        4.49244747684044     
   2.77263767951265        3.83199842860807        6.43210787051123     
  0.366422565674485        5.59256246291478        6.52168814997418     
   6.34525091519926        6.01577949105532        4.44860918487174     
   6.03503179710692        3.73726042678701        6.17097544117464     
   4.45804022941878        6.06998152829889        6.28689397780732     
   2.76968064361568        1.82645612068674        4.51424956128800     
   2.02760947325008        7.74542940239504        6.54108627397896     
  0.471368084405623        2.14018094627208        6.34975038023185     
   6.35681038663092        1.49190191649233        4.58020749723303     
   6.54986584258154      -5.156337992603786E-002   6.67349465747311     
   4.38662808145644        1.60793637830696        6.72749297017812     
   2.68367815549302        5.72593612886105       0.561307392663763     
   2.09674795014809        3.91353484871907        2.46283728742112     
  0.417889768050834        6.14970201665001        2.27905609647863     
   6.42469012612687        5.26867102756742       0.500036455597924     
   6.81459412801428        3.74144416100854        2.84351323592057     
   4.40933562593334        5.33606105824554        2.68089330840699     
   2.14695435066129        1.88505821821488       0.595900664828449     
   2.71485035997446       0.126715666373008        2.44187790310591     
  0.512638837943830        1.53203018764672        2.73877649141269     
   6.42685691745098        2.18685043067918       0.582501635614257     
   6.14753825924123        7.69821242029096        2.23886864773417     
   4.40017000407615        2.07359627473545        2.52074024768806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.123550999400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.397855616416695      -0.640768315439197       0.180007792347125     
  0.195194853196912       0.491102348597513       0.625773568973794     
   1.70111385896259       0.384824207127267        1.51284800304255     
  0.220937108645042      -0.214811148595036      -0.246477682302814     
 -0.328190841029510      -0.494707703109503       2.369451081899657E-002
 -0.373546593761668       0.112766360825542      -0.106635441403888     
  0.206648006305487       0.938817672693162       -1.77991197584276     
  0.129787014682557       0.173289343485208       0.114177397968409     
 -0.756900603450989        1.07524809422574        2.33739225157432     
  0.708391852897323      -0.379282650162412       0.421201453324004     
 -0.549055918583974       0.206282964842686       0.310882989527148     
 -0.947548176180586       0.498566327631020        1.78995091393883     
   1.73540479200772       -1.38591392028774       -1.17031681618030     
  -1.85107223379018      -3.281843540785075E-002  3.603056108981953E-002
  -1.81943516958797        3.08644998541382      -0.336671430661482     
  0.199371396663312       0.332958003185031      -0.116081352320365     
  2.606815502733811E-002  0.753815698044336       -1.23319222108270     
 -0.109001747660964      -0.208491376241745       3.048615426126843E-002
  0.719223831924921      -0.850049881484303      -0.224512551005615     
  0.459750793147115       0.125587225761435      -0.361769167954193     
  0.249445400284110       0.429445483195046      -0.432596223736089     
  -1.06762553371954       0.527114227872855      -6.907574249879170E-003
 -0.141760197113053      -1.209781025899504E-002  0.405713913427452     
  0.751671471895882      -0.529577131379979      -0.250379015880137     
  0.578036315082244       0.482324136800138      -0.387796434301128     
  -1.00133528400259      -4.985308421961156E-002  -1.85614290942012     
  8.707309215032130E-002  -1.14576404942734       0.648445871644019     
 -0.624459737697810      -0.655019795212424      -0.264621252070540     
 -0.139289804407740       0.705025817850374      -0.152218714786704     
 -0.139067664155312      -0.563048618973274       0.798140064041227     
   1.26110715425035      -0.279812403964311       0.737510890712934     
 -0.929968112126690       0.734180065003994       0.474577753540093     
 -0.843300614588673       0.490146085294591      -0.304706210662790     
  0.104632591150977       0.719916558907267      -0.516119871085463     
  0.422542016632567      -9.964890168053041E-002 -0.406209002597388     
  0.572818408538228       -4.63112055960974       0.257112554987620     
 -0.696405478713172      -0.297698910161999      -0.233658981525346     
  0.597429081809049      -0.243898874427135       0.362912112700271     
 -0.410573680196695      -0.121655384553492      -0.126257010216771     
   1.41188722226905       0.565324163577151      -0.550728856286719     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.0274992448244       -37.0077637322942       -41.9466276862151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.74282515378668        6.08167837817082       0.929464800468620     
**************************************************
     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
--------------------------------------------------
  5.343702121273863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84654914404827      -6.527810911174768E-002 -6.229386852626340E-002
  4.978000206239425E-002   7.85375711770277      -4.680097846880742E-002
 -4.088766941351703E-002 -4.453371423619377E-002   7.87003827787204     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.446027873500184        3.82281493817442        4.54249262028672     
   4.24599368427342        3.61805561168762        4.35126687675772     
  0.263521014353341        7.73540828775735        4.33983725074663     
  0.417668443374961        3.81307626178344       0.605817154795250     
   4.41383536568811      -5.688467382917245E-002   4.44690282557330     
   4.46894509813823        3.70294819349896       0.524563457645291     
  0.475549246702403        7.75230989916974       0.564343524486511     
   4.31394711931203        7.66811849237113       0.296202055166528     
   2.41895461634482        5.69873295953879        6.42946194790066     
   6.40420434567324        5.56544214847959        6.21125038909562     
   2.41905275579559        1.80753197543469        6.54250540664418     
   6.45211813098187        1.74398780734131        6.38050729457905     
   2.53874256967366        5.73479994306757        2.36919302688040     
   6.24934915644504        5.67630957894569        2.29511092106390     
   2.39037559510745        2.02757253628068        2.50685153438570     
   6.39704088350091        1.75766514362657        2.38162683845778     
   2.22588665070141        5.73051496405007        4.34126415693240     
   2.64921509070389        3.65647206175931        6.14175976387907     
  0.529086896553332        5.33022603588026        6.55123587698884     
   6.59812494974988        5.92409645039324        4.20603312617311     
   6.20936874964042        3.72320719169344        5.80364610051288     
   4.40695625789104        6.03499888255925        6.24996495946349     
   2.51829627294982        1.57573294751926        4.47295237349508     
   2.37568844963036        7.66698608483095        6.60454542123215     
  0.440358603097178        1.96612303320421        6.27583838829180     
   6.08801513247281        1.47285031956485        4.31994937898391     
   6.59199605453979        7.46845662598610        6.59254200582866     
   4.47058639703656        1.58506001818198        6.59808051075391     
   2.72008434741735        5.62977283838127       0.435567250622317     
   1.83694638460341        3.72810110925566        2.64669837793001     
  0.430627128664700        6.18341210827818        2.24375717758115     
   6.16244548609153        5.30957181319894       0.369115207112937     
   6.64263055533131        3.72778160953045        2.53786208742054     
   4.47173719653082        5.27735997546019        2.50504484576667     
   2.36941023535087        1.98573338339377       0.643885822330605     
   3.01954515197026        7.48497291211699        2.43343833938237     
  0.459122299557461        1.40817853099744        2.68355647357745     
   6.91336630998849        1.84362016157079       0.457713236986542     
   5.90442119712602        7.69938073452250        2.15558673307317     
   4.44643009115251        2.37881490668282        2.28490133532148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.759676298294     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.158827190209882       0.370440344526105      -0.307479903290503     
  0.641158049036187       0.886538882190089       0.215138183906551     
   1.64466572853906      -0.650035415095941       0.592804948718448     
 -3.978119806910906E-002  0.486821481499397       0.305082905184124     
  -1.22041300742061       -1.62225702524873      -0.299097909079745     
 -0.182832185114801       0.999366924994329       -1.31716214150872     
  0.231729986986091      -4.893387923189510E-003 -0.543865558267110     
  0.586823105612421      -0.779562121084268       0.420977931020292     
  0.840886211750996      -0.286899891697019       -1.64128331863992     
 -0.851155029762623        1.13444535338930       0.940711075451956     
 -0.445427234711924      -0.915656334254826       -1.56874221142479     
  -1.32494765379624      -0.426098689927616      -0.679082879556887     
 -0.779623489702694      -0.405823421367876        1.61518646351800     
   1.74730939562843       5.303510479337906E-002  0.534741956252434     
  0.755022274271416       -3.19815920566666       0.354984767387977     
 -0.404848615055653       0.188748198436372       0.225478999206897     
 -0.109975814984319       0.145322294743330       0.643881859738937     
  0.103065930191915       0.877318705359352       0.578700471743677     
 -0.889499322907306       0.417140484203287       0.146429282997146     
 -0.472569816197236       2.880823537335741E-002   1.11269726436531     
 -0.210350410532198      -0.876422065215366       0.909551728876660     
  0.323560194388865      -0.596184197901616      -0.755232860040539     
  0.502524664280156       0.721313568144878      -0.452948396771541     
 -0.999733243453310       0.366836704151723       0.218022066731733     
   1.01111340591187      -2.915800929740238E-002 -0.306623586562050     
  0.596553464135173       0.476773641532424       0.885062037218702     
  0.463745445507659        1.45975959193134      -6.884252854865984E-002
 -0.158687947376630       0.293646656405533       0.134634708223467     
 -0.131066696490476      -0.911670251065686       0.575303063715199     
  0.705969998042580        1.56567419369661      -0.644401223048645     
  0.184710846266464      -0.321477686884066      -0.565307166568334     
  0.601777187071929      -6.766435953914028E-002 -0.403538559525593     
  0.790703695045069      -0.385376929363879      -9.613097553376508E-002
  -1.59945867408953      -0.533549386046120       0.282638144082560     
 -0.408868888025057      -2.780624383569281E-002 -0.619526081041127     
 -0.141435505521399        1.95593001337773      -0.680282066046296     
 -0.225073243216872       0.334225168442761      -0.262560293794334     
  -1.17443270063282       0.514914251596782      -5.487895595423251E-002
  0.744159846683906       0.145021866548124      -0.211359646777918     
 -0.849801296930715       -1.37429034909210       0.791660973632838     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.8265494152825       -8.00103858809249       -12.9455764431057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.9481546324607        4.66575249483883      -0.572551758555907     
**************************************************
     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
--------------------------------------------------
  5.343702121273863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95252838166111       0.116015626144410       0.251951981677043     
  4.928717760480148E-002   7.77792477725984      -4.399017979146751E-002
 -4.093481645939296E-002 -4.458506548937023E-002   7.87911311781049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.319126970275919        4.92670335483368        4.08183557229639     
   4.16380627382632        4.64804595141812        4.10085826339233     
  0.162927278527656       0.856842566302201        3.85969993921219     
  0.358235148195482        4.60616805391249       0.115605291725584     
   4.14601338572813       0.845067493768277        3.96390117379131     
   4.32705104100445        4.76036808811210       0.114165213694047     
  0.314543697403276       0.734920409352753        7.71977105167629     
   4.19660690501970       0.775770674502609        8.00463841757309     
   2.29244267446430        6.72626262621682        5.94278779646751     
   6.18573137061513        6.67618707889727        6.11107943092824     
   2.42849137966978        2.76882735123224        5.99725174874772     
   6.22239309668951        2.83402601426211        6.05595337801537     
   2.24729408372511        6.71239207937089        1.96576007700126     
   6.37024830974863        6.83209351249592        2.08194883603416     
   2.45066732392152        2.66518018325619        1.92593821046417     
   6.38170579016760        2.91033779288194        2.06197873945922     
   2.17958549604689        6.60398925412730        3.91441167094405     
   2.65200806877948        4.70480008276872        6.17978427261440     
  0.438359076621923        6.38748962349699        6.33355440542769     
   6.72943360307623        6.98022808933036        4.13511980013848     
   5.91497961861476        4.77237688045906        5.73777960231889     
   4.22203367373959        6.81325195539488        5.53598537731428     
   2.50308495891481        2.87634385475137        3.95724598189145     
   2.03352052129762       0.793621509523773        5.63787633838023     
  0.401164835864260        2.92248660955288        5.36041362531813     
   5.96074885574369        2.70146018294248        3.99862458737257     
   6.56212824053364       0.838588813335798        6.44893197480861     
   4.31254343295480        2.35925729482818        6.18251701093147     
   2.51521669587851        6.86143165456913        7.91105681542227     
   2.09366436281769        4.64932943669093        1.83669414220913     
  0.325223070655757        7.12849316849581        1.69850488380977     
   6.01891100885412        6.37148644642719        7.96072059093544     
   6.71388950999204        4.85116450273810        2.47130390769195     
   4.41303371768801        6.40237937298900        2.31675142417149     
   2.13920840089219        2.35830511453760        7.89932532806545     
   3.00806475846496       0.678664910627712        2.03263470773635     
  0.402097488854084        2.45803461111050        2.00519198589375     
   6.63334942482452        3.09551373571383        7.96154436359562     
   5.96853848270925       0.832335453312768        1.97983111448441     
   4.31837049588374        2.95220102049735        1.62577955590887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.052469849470     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.131003371928384      -0.825598182766198      -0.541880414646464     
  0.436532402900857       0.965995922489889      -0.857286385785975     
  0.567705210750449        1.08676875909718       0.285419641963220     
  0.522413222524213       0.591566803640166       0.183721453071369     
  0.945046086435686      -0.581718459859808       0.641669763761886     
 -0.209680399578143       0.626510496378600       0.163806127742706     
  0.316430013746945       0.351466412682205       0.576034312857310     
   1.06999800287128      -0.456162975379875      -0.531020758808744     
  0.850118851245195      -0.554631048438556      -0.568676176254772     
  0.599768833503980       0.192335886608111       -1.31979823128096     
  -1.35669645638832      -0.970308267670029       -1.28614927195338     
  0.779322350458227      -0.604391400679784      -0.932744832263026     
   1.50378254323260      -0.874600789136398      -0.158387988599338     
 -0.825645434286704       -1.70110433275197        1.01336144624036     
  -1.14783319307849       0.709313403568605       0.956356906255410     
 -0.318603236868612      -0.586397522030333        1.23832252462092     
 -0.993060681611826      -0.530443246109729      -9.138677510230253E-002
 -0.126717947294020      -0.303543245764013       9.655440362101345E-002
  -1.05330254641542      -0.510370037012472      -0.669726178178754     
 -0.500987804472566      -0.108502481799165       0.624893385028192     
  0.326287940453337      -0.302457581630974       0.597640889651616     
  0.812964230255790       0.337495842643013       0.995455305287670     
   1.08612377198035      -0.136299801145957      -0.604725501769234     
 -0.185700635903016       0.381566528831184       0.420152261829188     
 -0.871965769285703       0.306753213296200        1.45206299476669     
 -5.338563560971116E-002 -0.536700029521462       0.364403828432136     
 -0.832751877252453       0.443610320345865      -0.995339339971473     
  1.136731359090573E-003  0.796733719198419       5.765548884237710E-002
  0.267733200295774      -0.361789914251986      -1.822697240067574E-003
 -0.203690964330735       0.427330163455736      -0.372741230467884     
  0.862229845850271      -0.674385360169130      -8.987300280779818E-002
 -2.973060298315296E-002  0.227031445089926       0.660133710800171     
  7.862091212931289E-003 -0.150484019665081       -1.13559083709166     
 -0.132119517479537      -0.809078510935147      -0.163036484121627     
 -0.139047692424670       0.652953474655327      -0.442133503092261     
  -2.34496985930741        1.79224565242134       0.571786889367873     
 -0.492854279209225      -0.333231026050916       1.384790100843832E-002
 -0.373940825461370       6.927993299322630E-003  0.106208647820119     
  9.567210663588599E-002   1.45896444428304      -0.681580207402443     
   1.01436818044849       0.552174620612863       0.415344362061902     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.5488997110797       -22.2051744739085       -28.9561563010932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.12419885218893        7.19156403557853       -17.7081351155172     
**************************************************
     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
--------------------------------------------------
  5.343702121273863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86173735777988       0.167277272281925      -6.694849214523221E-004
  4.872651785627596E-002   7.68914642247582      -4.385848162596781E-002
 -4.063407403887954E-002 -4.425750519536727E-002   7.82122636624880     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.235476538798849        4.67322953780748        3.86717600176863     
   4.28749656492564        4.83482494063344        3.92157910334364     
  0.523218748193580        1.01842547659379        3.92259457409461     
  0.299159228919938        4.84516903333676        7.74909182542057     
   4.39986990147558       0.948030102996918        3.81141781138932     
   4.34611660537065        4.66281314813406        7.76179527119632     
  0.442814305475989        1.11074070506547       0.268386523400654     
   4.49813411871729       0.764692330082332        7.64503438233483     
   2.31701813042423        6.76535233140254        5.81317736107211     
   6.37663729729837        6.76848904582387        5.77347043855033     
   2.20224111324731        2.85549386121393        5.93873370345567     
   6.20899160314353        2.88747545000327        5.87968429498550     
   2.28278815629546        6.79014536078682        1.93261378990212     
   6.28929464517893        6.77720012455109        2.01429184002186     
   2.33755506362469        2.88769133537659        1.98250969963379     
   6.11765593386838        3.02743260130373        2.02126559526881     
   2.27354761866112        6.51670332873991        4.02208131018743     
   2.70374631938793        4.73434206880878        6.18034735586608     
  0.436020884749555        6.24748331353768        5.83808626491919     
   6.66287377658565        7.30896904661627        3.92864465690344     
   5.95874171907855        4.82892530068416        5.71658978270357     
   4.36035746822246        6.98439162557963        5.56645309138484     
   2.08649427500949        3.21733546893882        3.95610897123856     
   2.06041287343678       0.902888245205168        5.72845852858890     
  0.345060530496124        3.06182157407764        5.45520891668248     
   6.13858863909637        2.60236405698520        4.00297786191841     
   6.64332482598809       0.985219406696772        6.23388519160034     
   4.24594210560954        2.53426794071326        6.01713165173010     
   2.44798289685992        6.96286831809668        7.73062931491887     
   2.14813159775574        4.77423541380281        1.84132970264540     
  0.418051306472369        6.65087516305741        1.79549005078644     
   6.03144792650120        6.38586763055750       5.761711228742560E-002
   6.25337237541790        4.93154930536131        2.41519130208611     
   4.27774084613072        6.89987126506067        1.93977984245013     
   2.13261946321101        2.71284536400888      -2.748778299980292E-003
   2.48501077554531        1.10291699855933        2.06402660490263     
  0.214832166044301        2.71127763018658        2.04035403427172     
   6.51790913075970        3.28378392429380       0.151611860602817     
   6.19470147961647        1.09535288625825        1.62261484626719     
   4.27621555696632        2.81388646081626        1.82779331922692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.659208089441     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.35859157390683        1.26522123622573      -0.199201555537546     
  -1.64646857626421      -9.719959846929521E-002  0.468560585884872     
 -0.787252376835302       7.543008809272947E-002  0.429192951154801     
  0.496501324660911      -0.367257800096597       0.481739000721216     
 -5.276119198023604E-002  0.134261723293629      -0.155465050666524     
 -0.452270993256189       1.537905448328105E-002  0.629121537872844     
 -6.890903616305662E-002 -0.548001727640295      -0.773560097534671     
  -1.22573508945676       9.567321845849248E-003   1.13971756323863     
  0.921586106049104       -1.23338222838552        1.06713482718836     
 -0.317820956366336       0.174811609929987       0.921792486533804     
   1.51322836534278       0.148708618040757      -0.695761497330958     
   1.29798348035992       4.713348642717284E-002  0.525459330404290     
   1.37246670425044      -0.732326949361985      -0.295353601823889     
  0.222751778225440        1.27418330159350      -0.824416166709363     
 -0.804531784640488        1.64493046507438      -0.534048741842928     
   1.36933200832872       -1.50775737039865      -0.210308513722101     
  0.230629562569130      -0.139295849126924       -2.49825617673804     
 -0.589686488632410       0.496244143269265      -0.748098622396870     
  -1.19802801379241      -7.802295991048576E-002  0.927992363421988     
  -1.04478951682383      -0.624869389768748      -0.609760040863416     
 -0.128415874340133      -0.327462197790940      -0.992112413013444     
  0.970525999212816       0.172033162911435      -2.029899146703811E-003
   2.42623913640227      -0.771753615256502      -0.739091673543868     
 -0.516572022769302        1.00413229184943      -0.510934964779738     
  -1.43008639806800      -0.582182572845481        2.46651298603266     
 -0.374565977657496       0.384807791011091      -0.924679029558123     
 -0.599471436868948       0.288079652602374       5.937903985990128E-002
  0.380166454563451       0.111433367990389      -0.104084925251229     
 -0.152332820520122      -0.210316110075542       0.892749474284409     
  0.635921666220110       0.620739333267942      -0.665944620890661     
  -1.11351734869507       0.717808496172503      -0.338537704154596     
  0.790155678769685       0.425791212402807      -0.776905693865516     
 -0.972473081620739      -0.110744880235094       1.724535715930901E-002
  0.542949730345687      -0.974354703816855        1.22642560957334     
 -0.293930463856928       0.494354102723394       0.387395172177436     
  -1.16398476526198       -2.22752775686367        1.24960822457256     
   1.08037654123418       0.281125258673358       0.952434767043329     
 -0.571533271975932       0.479768558349968       -1.83891057977108     
  4.594130109192578E-002  -1.08612435327906       0.271555403364314     
 -0.146268511002007        1.35888817546140       0.325171062100304     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.81608590606010        19.0334680759699        18.5730016682205     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.53208218237795        1.97571705332072        8.35422832080483     
**************************************************
     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
--------------------------------------------------
  5.343702121273863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81422978310889       0.124380617258763      -0.238304643842224     
  4.934691368002467E-002   7.77258943330641      -6.209007360008086E-002
 -4.144724948445175E-002 -4.514319331201846E-002   7.97774597167222     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.253501282381740        4.89324312654522        3.96440103351459     
   4.09383171572679        5.15626444299803        3.90108111027951     
  0.415218591237178       0.772603459128340        4.30316952902680     
  0.466396152179016        4.93238567818037        7.86296819779180     
   4.45494796603760        1.15483103582582        3.86666769352732     
   4.37952186087272        4.85078358678403       1.538523046874169E-002
  0.596848365836797        1.10467928106892       0.114511989193239     
   4.28095869808668        1.08795322906727        7.82733070982139     
   2.43470924613669        6.88637098167531        5.89562926256827     
   6.27860314352022        7.01683011304221        5.71582270399763     
   2.51259907966036        2.89866691327563        5.91444465402097     
   6.45098763563289        3.10810434002143        5.72526430882452     
   2.40179146724194        6.93417176242725        1.95514135437612     
   6.31532905543377        6.85937149309363        1.67813287531832     
   2.56107663447446        2.95452704964108        1.94419311578539     
   6.44630907909738        3.13517210428169        1.81457722258168     
   2.10384352592953        6.55002081072599        3.87116301486078     
   2.56719701872800        4.96423930970802        6.28476084315973     
  0.464383894958036        6.90885575016080        6.24959966250940     
   6.58620355980468        7.07087607060807        3.74360064069606     
   6.38220005158991        5.11922958090565        5.54147609813706     
   4.32840650718273        7.05375450949838        5.27995502005732     
   2.87688601730565        3.22729826894717        3.95136132209716     
   2.39046994586443       0.988570907252664        5.79246795038580     
  0.528895221386594        3.06027515491379        5.33827841262941     
   6.33778575895837        2.62090160655170        3.69305632079381     
   6.42751954269693        1.09479697824119        6.01637387654387     
   4.41835458276282        2.85529827016245        6.21274807516088     
   2.63877305433239        7.09047695998208        7.82719833816412     
   2.57431639465177        4.89622143282185        1.86058683099754     
  0.499159309078900        6.66635290283923        1.66650493639325     
   5.73077535995331        6.57897996227620        7.66299988384094     
   6.21374663555418        4.93098920156396        2.05947296775859     
   4.44345377703065        6.86132767557186        2.19045750648625     
   2.31804348016643        2.77572627193387        7.81250692463118     
   2.44995479594745        1.13814025616373        2.32351665199308     
  0.506510193913857        3.05227947332759        1.68408371319033     
   6.73186057844222        3.39041567947250        7.60337000712186     
   6.57157370344831        1.03623799829751        1.55915419428223     
   4.51327539317506        2.86667221865393        1.65994474272378     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.864946745838     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.732834292145219       0.240772874549595      -0.622110255384826     
   1.30505831848728      -0.603146044157931      -0.234031119910563     
  0.111268788996068       0.960768051491484       -1.13969671448586     
  0.635698154422555      -6.522794906545375E-002  0.231237977775805     
  7.869830936536651E-002  0.397231239699394      -0.373679994818892     
 -0.288202071117849       8.800537597342906E-002 -0.360099137828926     
 -0.731188783894303       1.563235711022557E-002  0.380835211293828     
  0.901064024341080      -0.812163116191824      -2.727906328445227E-002
  0.193859595551183      -0.769677801813213       0.204409103690068     
 -0.146354645097084       -1.02278594650418       0.312455579695636     
 -0.231772929866368        1.94091396004755       -1.15755744258948     
  -1.12921564914434      -0.258440533564350      -0.437374652645772     
  0.698383859814403      -0.703654298206605      -0.423673627123861     
  0.317443242328662       0.997698199384063       0.517784450009057     
 -0.810056001272052       0.608896984765212       0.223632635815272     
  0.102213528310499       -2.25916744686525       -1.19126095810711     
 -0.641854776714342       0.222839160381812       0.818462325141034     
 -0.189366765117725      -0.384478459003104      -0.711062959714054     
  0.119944554107779      -0.236147906696353      -0.113053820563390     
  0.387002972507516       0.257288885361061      -0.178881830061431     
 -0.272718124574792       -1.56049808695083      -0.439009042096141     
  0.493702386126512       0.146894443241780        1.13848186531528     
 -0.209453264609490      -0.689246048018045       8.431232020978732E-002
 -0.347983070200776       0.567874487162959      -0.478305102017577     
  0.594287244211032      -0.565868525555201        1.76402508698666     
 -0.335626155244528       0.601051167379683       0.994172704915010     
  4.232588948994919E-002   1.06255552460126       0.171563578270083     
  0.535676058861943       0.132284603025371      -0.271404222043878     
  0.188429453791768       0.501571694175223        1.17019606904674     
  4.184043605519228E-002  0.255058080464126      -0.899543890052746     
 -0.157803926089711       0.236046465300796      -0.417178222075253     
  0.837442713235061       0.810152794488607       0.591214498751488     
  0.215514852583813       0.687616203841023      -1.834357783621657E-003
  -1.05821242067783        1.01549895461492      -0.554899566471741     
 -0.369523701870089      -0.368498645628468        1.26019588871577     
 -0.591756227379902       -1.49174251834984      -0.508842489889805     
  0.755351664014747       0.462070451032548        1.60214699475156     
 -0.776925170665014      -0.265367847001828       0.154912454446158     
 -0.566403661419555      -8.117090708048248E-002 -0.695389207493349     
 -0.429318063895183      -7.679504634155851E-002 -0.391498801175985     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.7926868284196       -9.54685100791001       -27.6928180616427     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.32239521320545        4.64215243675485        26.4961229584435     
**************************************************
     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
--------------------------------------------------
  5.363895047912386E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87908869178510      -7.415985655627720E-002 -6.385084274231841E-002
  4.910897145890174E-002   7.82595127928966       4.925987607656016E-002
 -4.057199291494409E-002 -4.418988815877108E-002   7.80927702234008     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.836330646813991        5.36268268457216        4.27817266570541     
   4.72564634647021        5.40444667273668        4.46025406287826     
  0.880037524465049        1.50131462035456        4.28560550145976     
  0.735929468377735        5.47798141758107       0.496199552488669     
   4.82375995193866        1.65699365567561        4.47025742750582     
   4.77196899055241        5.31149854155937       0.611862584712306     
  0.688086499753785        1.50732183765593       0.516072588584984     
   4.79721637429319        1.31267495763013       0.316668928898702     
   2.80206377601621        7.31954511985021        6.37706614062418     
   6.83324380983932        7.24327845362075        6.44944223193027     
   2.82204843588741        3.56504318852373        6.32477516990584     
   6.74180358587478        3.36481066600666        6.33160048985655     
   2.82255088810472        7.37961566697356        2.46623301757539     
   6.79214336537756        7.33854401242679        2.56287398562706     
   2.77553472804103        3.33190584987551        2.42036736658045     
   6.77580663911074        3.31933432892915        2.52460324341860     
   2.67739946149686        7.40744668952319        4.33262779916402     
   3.11791538600312        5.42920921413758        6.36670514491749     
  0.916196033169943        7.09141750334167        6.59592650953515     
   6.81433480701288        6.95598906606355        4.43355800440117     
   6.44610912344944        5.22211336523129        6.27952158341299     
   4.79954716078414        7.55893271159025        6.09876545041325     
   3.00865656601514        3.49101275456073        4.27920334331711     
   2.11900353972832        1.65982679347703        6.35731668908821     
  0.966324222078706        3.80082392033327        6.10544925215542     
   6.85275867207478        3.37017060136835        4.40529930034530     
   6.81791104410075        1.39074178698677        6.40250962483547     
   4.82452565321707        3.06592822688050        6.38595300778994     
   3.21668774329344        7.29413000417484       0.491093518305659     
   2.33530753711291        5.35547850874232        2.37968379162740     
  0.933402436244719        7.65008967370512        2.39070337820411     
   6.68771520526102        7.30826568547648       0.484912844993799     
   7.18067369483242        5.30458700781534        2.35382449993120     
   4.78719712143441        6.86748983314994        2.54107539160127     
   3.14089240454932        3.29803009072303       0.488946547245560     
   3.21862672340257        1.41649417996421        2.52778455179770     
  0.908847904813354        2.96434501227837        2.40019211775226     
   6.70562926500661        3.22956827820480       0.539840467429113     
   6.46475036221779        1.34960432667401        2.65685699882255     
   4.93805670995993        3.73803694121652        2.60496762129795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.234000714670     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.191106060175270       0.567340562609384       0.578150083503861     
  0.389295931751657       0.401918157257731      -0.141157352932253     
  8.829806110344474E-002 -0.428071892580625        1.07887096973579     
  0.317348876524121      -0.504030024757224       0.292503499886809     
 -0.221100845882297      -0.761461037430257      -0.969859770665837     
  5.425994045868524E-002 -0.357977193470585       0.143327986155027     
  0.573374519493634       8.756119972425135E-002 -0.928588514772659     
 -0.317013526816256       0.676405540874857       0.770910159001319     
  0.314553914410733       0.754958089385985      -0.522964106147449     
 -0.865241236069366      -0.491481168508032       -2.66606664249018     
 -0.269536309289329       -1.61711386380891       0.105880818481844     
  0.807980049953782       2.214331066472412E-002  1.457620787778684E-002
   1.02292418124321      -0.731174482417576      -0.326798812262449     
 -0.527499476492874       -1.74325242521140      -0.597346491176573     
   1.98754263876224       0.182343498189647      -0.859373669411612     
 -8.657948762401640E-002  0.303775369468569       -1.20343709026189     
 -0.343291486796059      -0.225498676251129        1.88059403083976     
  0.488829399925325      -3.344299432940127E-002  0.327975253025773     
  -1.07516024287556      -0.236524796264517       0.226039317794718     
  0.935204076625893       0.775576303188665       0.189856038256020     
  9.060878124487211E-002  0.574604697595347        1.30675432154943     
 -0.157821245530798       0.335253916634646       0.565428196338496     
 -0.698000647326698      -4.506931898801989E-002   1.30466338751241     
   1.44305251420006       -1.41699374429040       4.023107011674466E-002
  -1.18907072518229       0.692890142719488       0.922667572475349     
  0.180775760000014      -0.208476143613705       4.753878325107397E-002
  0.925265553723303      -0.218852783941818      -0.345523260102879     
  -1.16265795879570       0.137531708574316      -0.389424736884298     
 -0.656542135707176       0.322056967116482      -0.283285043082422     
  0.294394446557568      -6.509925232655905E-002 -0.450658836990734     
 -0.863908576944284       0.589000145145101      -0.633679503532837     
  7.997318253204300E-002  0.177011434676326        1.28156590599407     
 -6.589249685134838E-002  0.132133492577405      -0.325747720245203     
  0.177192119530729       0.132091381575706       0.128795489199959     
 -0.756343350441154       0.626093820889477       0.421834014482980     
 -3.998132450933318E-002  0.599725731730104      -0.165138701850483     
 -0.818321316600905       0.163494148891854       0.291913740732115     
  0.554165228761065       0.297972951083296      -0.184585113046591     
  5.283226133233131E-003  0.294121192574693      -0.513187082444638     
 -0.795225751703946       0.235680889462055      -0.413201385798785     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.0243880858354       -17.2115993867978       -18.3173630945433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.30635448120825        1.09389070741408        3.06201451088378     
**************************************************
     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
--------------------------------------------------
  5.363895047912386E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87581859788448      -8.039080145839657E-002 -0.103079611956960     
  4.927581868141228E-002   7.79443681312834      -2.160295655956421E-002
 -4.102522222741770E-002 -4.468353294131337E-002   7.89651437505581     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.943390002542050        5.75800896854476        4.36586481097660     
   4.75503533972645        5.45206390342723        4.44651792091508     
  0.712265742577729        1.72042160164393        4.59712413097426     
  0.891174651710654        5.53696503893562       0.531528277060985     
   4.96892037675273        1.38200649494849        4.36935900159491     
   4.98258402785241        5.56687934364568       0.542626630142289     
   1.23084963508095        1.67387405465737       0.540248530553781     
   5.19922155587381        1.78581289605394       0.551389085697569     
   3.05556016241824        7.46062394533073        6.49592250791739     
   6.95523116061078        7.45325712596784        6.45000398931932     
   3.03198136482141        3.68300809507478        6.51195178196632     
   6.82371225445147        3.59120270835264        6.35400673636024     
   3.16681424391383        7.56289308364957        2.47339970446762     
   6.97048566657358        7.42041828051038        2.46216553079279     
   3.05562862955804        3.55727744942665        2.60663023821808     
   6.89120883450625        3.62202046964593        2.55123591199318     
   3.51465646154888        7.50633980878919        4.48304813776827     
   2.95541090735792        5.62812102049957        6.22720116279625     
   1.05022975616454        7.55436873033261        6.29600288909063     
   6.93765117244326        7.32496105224965        4.32273427327572     
   6.89502144392064        5.46282061531420        6.92016113758222     
   5.06447926221566        7.52755965240245        6.57507580514645     
   3.52240881353946        3.40262030340965        4.60538040003374     
   2.88894194682191        1.65972172844901        6.50716234207250     
   1.04617375386263        3.70500978471239        5.91722142015633     
   6.64204951463134        3.92232073460449        4.53246209860662     
   6.99994483822446        1.71607613126396        6.28657125559924     
   4.90404376430700        3.61913729671092        6.92377588698846     
   2.78774924599318        7.16057758233638       0.561361211512899     
   2.89849846847338        5.65643048068677        2.87720915021413     
   1.14095207334485       0.106226104175961        2.65528046199954     
   7.24209323460073        7.65401451078584       0.504535673869709     
   7.34098161540954        5.40648629213503        2.20187299517233     
   5.21047731337083        7.33944057302124        2.11625397570480     
   2.68124813806226        3.94312734472040       0.439394853063971     
   3.47382028459094        1.63418193912340        2.40143232199503     
   1.34084070321696        3.45323838911670        3.05042345944944     
   7.28939264484120        3.07335462980100       0.755396288434057     
   6.60894217629616        1.64796550273614        2.94212878267366     
   5.01793336271099        3.73744484901644        2.26574728468470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.189767859571     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.974595370219812      -0.938858965326854       0.920832525077885     
 -6.183516481392260E-002 -0.413115262549391       0.423687085505003     
   1.54798325779533       4.046266932277282E-002  0.121863316254120     
   1.64256425041152       0.678105557654630      -0.502382687871549     
 -0.821010937165264        1.58459204096189        2.04556294903083     
 -0.854590571208678       0.416400805214880      -0.458110456996402     
  0.101593566571362      -0.734150510210768      -9.545232925024355E-002
 -5.461384362342018E-004 -0.848097475853155      -5.781737280452034E-002
  0.115144400553668       0.743913475620123      -0.263031102177035     
  0.212029148524403       0.260116420655052       0.259578141253449     
  -1.09670296486498      -0.958306437598332       -1.83121733691696     
   1.82834653108151       0.424480073433532       0.859241273297321     
  -1.12230938003603      -0.735301992470357      -5.389274436513658E-002
   2.27718652390373       0.798991704301779      -0.781972060164262     
   1.54279816472216       0.676819467370141       0.661092032834389     
  0.498927141124209       -2.07190816832851       0.813622362416490     
  -1.11198936611766       0.376313835558614      -0.413126792508353     
  0.400343871071465      -0.979848161538457      -0.333032124281537     
 -0.426968698866097      -0.330976984895641      -0.263736930450915     
 -0.354410420467111      -0.835002726427434        1.39373764619239     
 -0.472224764068547      -6.638616897397208E-002 -0.803680102998424     
 -0.159036708552128      -5.123214835576169E-002  0.405303849704659     
  0.179130991159430       0.456107721921734      -0.914639164932975     
 -3.085474701306538E-002 -0.280247170193378        1.21586596576339     
 -0.537787858368254       0.529969810244443        1.16655012702466     
  5.902104771273631E-002  0.327882807728954       -1.09071819690111     
 -0.766132822721080      -0.792376020789645       2.400228634281079E-002
  0.889956653813646      -0.225174915716904       0.231348214931429     
  0.550878036326619       0.938865290239221       1.333856790324118E-002
  0.203225313043611      -0.926350683847200      -0.595263292364407     
 -0.553173241886774      -9.887884560941726E-002  0.518146765502553     
  6.957882254852621E-002  0.828340359156253      -0.257821786935608     
 -0.381595734918848        1.34824177260991       0.585023766323754     
  -2.11871825292009      -0.516884042114540       0.403667943041216     
  3.691808878034978E-002 -0.781117300184470        1.74187609038492     
 -0.499405628369380      -3.380615338967849E-002  -1.24725287390353     
  -2.45823201329154      -5.560135490186457E-002 -0.664455956907505     
 -0.236534465843510       0.853788681432304       -1.02890001879961     
   1.20023698923602       0.508589487418401       -1.39171939797684     
 -0.268358562373823       0.872838858850005      -0.758573434971183     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  5.017462276478981E-003 -0.165325051109557       -11.1406403129366     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.42378075681092        12.0544277323740        1.42294088424772     
**************************************************
     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
--------------------------------------------------
  5.363895047912386E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00239049471266      -0.129398410717489       4.983881206657494E-002
  4.870841940458871E-002   7.76096594048246       4.744757954531075E-002
 -4.038822588826926E-002 -4.398973421565627E-002   7.77390563644711     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07349246462078        5.54412360823619        5.14957061360489     
   5.11265015205275        5.40236254991776        4.91425741716868     
   1.22305433753333        1.71824501709644        4.75708876341468     
   1.25266816808675        5.46956046343035        1.23543133334398     
   5.28736540190924        1.51129816256027        4.84961708680359     
   5.03231117608035        5.40392171434185       0.902323347183850     
   1.01928526101369        1.79423415341816       0.708139054166245     
   4.88433051315268        1.58721355178056        1.17620408169283     
   3.09415226325037        7.27725528033426        6.76003461838706     
   6.93375659711779        7.33891517438126        6.96288290136675     
   3.26929893037617        3.31437582311274        6.73552406540824     
   6.89515553512366        3.52226311114663        6.73021141830760     
   3.05116954262850        7.33697338530288        2.97019910510675     
   7.08044662174557        7.49692939760440        2.88290925079588     
   3.05859333781054        3.50496747567954        2.93404900758793     
   7.01437029078932        3.59255608265011        2.92795228643830     
   2.73015409558442        7.52080350976755        4.96265967295249     
   3.27974585603503        5.37165179316787        6.78994938512714     
   1.11738709934925        7.15830980359733        7.27534094059834     
   7.34600160208603        7.16323488954868        4.76761893341048     
   6.69888702554861        5.31858510847066        6.89822047514208     
   4.90640269637385        7.40540671304845        6.40138007554744     
   3.37980207309927        3.24171150077454        4.85574701807185     
   2.93598282273415        1.45150917298880        6.83563170598706     
  0.863840045816771        3.60318571025539        6.58315192067388     
   6.83822384839512        3.64063800632247        4.75509923447525     
   7.22309595961586        1.47876097419026        6.51152245190158     
   5.15011231837535        3.26231790504901        6.94607276578546     
   3.33392389040142        7.12827520639951       0.904173416869524     
   2.63745941463594        5.36148138494227        3.29174417850840     
  0.994184403921052       7.010469066052336E-002   2.58047901865641     
   6.54984033386369        7.53834797520386        1.08201547008835     
   7.44117778463044        5.53640152589923        2.64819756272740     
   4.94625232038508        7.20687280273570        3.28028504264518     
   3.07510436384302        3.48156157919155       0.836661540208366     
   3.22293970429418        1.59268657786383        2.65502238983217     
   1.05270948498632        3.14177833489101        2.86585633472466     
   7.10972448236655        3.65561069441589       0.998985665337043     
   6.50723129407278        1.70590712003469        2.78657813335456     
   5.07499905617509        4.05201940039748        2.81699950326837     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.039779943509     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.160320093134469       0.416755905754735      -0.333512912221974     
 -0.475497463162161       0.359175948008922      -0.581717781120247     
 -0.483064068446571      -0.895191520026949       0.129817442838486     
 -0.817426318395603       8.327613550321755E-002 -0.852541495871916     
 -0.449351114007851      -0.446924489533807       0.225633907254823     
  0.918021853595034       0.190897569969039       0.196555204691605     
  2.875249857719562E-003 -0.269022218583089       0.530008336135145     
  0.178126892399287      -7.708512333423116E-002  -1.70512717823817     
 -0.828909810910618       0.750564520231320        1.54650269641026     
  0.241804326233227      -0.379931811409362       -1.28199958471861     
 -0.976649894237267        1.20839885401527      -6.692142476968402E-002
   2.96268211440034       -1.12254273480816        1.09327484761033     
 -0.208111709121880       0.741057316474246       0.151557704767939     
 -3.586161068439739E-002  -1.07037384385167       0.363992499182548     
  0.635287876082023      -0.179317673702727      -0.544164546294159     
  0.347200645687273       0.416695455500526       -1.98459660006040     
 -0.832919546809819      -1.712528620331082E-002  -1.85858023254774     
 -6.468629027496375E-002  -1.17247178360396       -1.11549144124485     
  -1.63912930275480       0.101578360193578      -0.793584370863849     
 -0.198975696204447       0.359806340091227        1.02525627444016     
  0.270561268535047        2.12991007426518      -0.588502408066309     
   2.84179041529883       0.444864181173396       0.326673262173334     
 -0.609884433968429       2.731806307817521E-002 -0.401342857222409     
 -0.697941006067510       0.419378958423615       0.335145952400631     
   1.17941177169348       0.220788149595045      -0.152710096613092     
  0.153388111155682      -0.121649488662049        1.05729348432118     
 -7.248536627480258E-002 -0.415319100774983       0.410971242120778     
  -2.28498507928253      -0.952134025780499       0.346284722301977     
  0.479730695223566       0.138892518586832        1.86434005986173     
  0.140051028484186       0.900522500666965      -0.384348104943157     
  0.459321629272930       5.792442861913662E-002 -0.319422247830805     
  0.366081605694230      -9.133595330254188E-002  -1.19386336331766     
  6.630108486039703E-002 -3.609400670355837E-002  0.949907963723266     
  0.234594785842025      -8.621917149802162E-002  0.123540960376120     
 -0.718675027964443       0.795638072394308        1.42286616955339     
 -0.132472390138665      -0.412890906581769        1.15833822940127     
  0.207478020706305       0.440683476168016       0.146976868501361     
  0.398957509741869       -1.22775178616430      -0.576957943379986     
  0.738752995521262      -0.624260232731977        1.47008812991866     
  -1.15458432600598      -0.606349236680845      -0.101453900736649     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.3129324311950        11.2813173965670        13.9278958587752     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.47681214263960        5.66567160754450       -10.6437719771239     
**************************************************
     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
--------------------------------------------------
  5.363895047912386E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73505007855930      -0.294872717680525       0.189518390655164     
  5.016104431811946E-002   7.84351289664732      -0.133174579974316     
 -4.116350243256250E-002 -4.483414390122703E-002   7.92313048018560     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.04333969305374        5.82174945261507        5.33994077535669     
   4.78437992593297        5.58186924910712        5.40119613387209     
  0.744023539680685        1.73704749714820        5.51459119900721     
   1.31560543517097        5.50821528496318        1.23018268254287     
   4.62390926155597        1.74386385965925        5.46325893515448     
   5.12900598495078        5.47905411511335        1.61249217819936     
   1.26901106611058        1.49078131182278        1.58297064889797     
   5.03183614912283        1.51679065040545        1.43299041120635     
   3.03808557516509        7.50936808683584        7.41538705517909     
   6.80333609189640        7.34891447828382        7.57908256891415     
   2.93449205150968        3.57137173746434        7.46800366571309     
   6.78388325929576        3.45718494331080        7.39665582827902     
   2.97785086841513        7.59168890412829        3.33102760449498     
   6.85008911818019        7.46545279456825        3.43165446944720     
   2.89720722523460        3.70537723462401        3.50747461241788     
   6.76594401755817        3.39587028984943        3.60880473884119     
   3.06302667125872       7.408003975029780E-004   5.47179751849836     
   2.67068455024057        5.51314097781261        7.15691104289046     
   1.05686019365733       0.182071220053323        7.46710446317203     
   6.82545259958049        7.43683259376600        5.45589670494088     
   7.18337173601607        5.32955628286959        7.60416222160452     
   4.92719294054354        7.00233338585581        7.45452822915050     
   2.51477272381780        3.42737463329943        5.56189416806365     
   3.31126022285311        1.57242652336262        7.65003484099479     
  0.985164861176692        3.41499974020593        7.81650169182851     
   7.09516464345910        3.65822290972731        5.50589634614311     
   6.46198634222853        1.65191797445483        7.20563809665209     
   4.84683635144749        3.57202001877022        6.87560281147646     
   2.92355597468570        7.39877273532519        1.41863341072291     
   2.83605071534244        5.70850104159086        3.76314698106850     
   1.01162878458268        7.64885853325201        3.13557664153115     
   6.87512589839216      -3.000966588208577E-002   1.57517159299948     
   6.69796016968306        5.40202943832354        3.38757963103275     
   4.95167124664049        7.52895168293808        3.15071963004414     
   3.47600335691519        4.07824179351207        1.40278368877456     
   2.84044706181923        1.74956403391689        3.35555813338811     
   1.01085510182936        3.89325409177158        3.05464659816322     
   6.25690614103917        3.34430657721194        1.75191779810102     
   6.78187284560290        1.53355341486511        3.90599631615525     
   4.77250773577531        3.78778057092514        3.85659169723941     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.458526423179     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.816475123877196      -0.669797125509157      -0.503764228986996     
  0.543068095173140       1.878674247093277E-002  0.124584833256786     
  0.600138860284302       0.478181810041375       0.169538508855434     
  -1.29899482766010      -0.177409828372962        1.28137266674496     
  0.628207895498077      -3.879665912219834E-002 -0.280841964378202     
  0.506938179352723       0.465972302408877      -0.284640777641121     
 -0.683172948872922        1.61372642846048      -0.642452712129764     
 -0.700303473520878       0.158469282703605       0.418010774315431     
 -0.161009855792655       0.114324767950517       -1.21111335705620     
  0.823006276342518       0.444205456897219       -2.69770694955023     
  0.694479996483164      -8.320689452946399E-002  -1.16230328491155     
  0.300618245219265       0.323555671532306        1.05653298085366     
  0.237825647981302       0.171672526557957        1.22085834469876     
 -0.202019761537435      -0.312388825337160        1.05976491410133     
 -0.133087208554160       0.118999251378070      -0.156103881028084     
 -4.191769653254508E-002   2.12131186420905      -0.353343007577919     
 -0.749218477545639      -0.737702318606243       0.361972797326705     
 -0.188481805085877       0.953207980517888      -0.201454807927862     
 -0.584909409408186      -0.945002558492704      -0.539589754435350     
  0.178671951690706       -1.25437792573074       0.438324426837911     
 -0.472839651214339       0.899669006976894       0.871420192235732     
  0.242206595877081       0.359794052493254       0.487371662756402     
 -3.192947014509868E-004 -0.298785484436415      -0.925004371954205     
 -2.103062316284790E-003  0.410767446759159       0.602085510898654     
  0.108096888220794      -0.457313379928347       0.282678602724458     
  0.868358078769472       3.954178075357070E-003 -9.411899708814696E-003
 -0.139750311510713       -1.51631710700993       0.578367882177871     
 -0.314078485714143        1.78751082942939       0.564607104858865     
  0.392482534452721      -0.512107370222826      -0.944317287503473     
  0.602240330937718      -0.618123281749455       6.421237805850930E-002
  0.389777616134920      -0.366516143962019        1.01434857870975     
 -7.292760669283790E-002 -0.259923725521554       0.665171723432287     
  0.476535091525414       0.975831223222452       0.166791971628166     
 -0.865077567964488      -0.105746414582563       0.288398727945956     
  -2.33483599547534       -1.45279023332285       0.417734826868627     
  0.782509395220375       0.109484355097290      -0.269458225157256     
  0.216220569012311      -0.758912239349302      -0.259495416164021     
   1.08278395418724      -3.816342385199790E-002  -1.38450383800878     
  0.155776898728461      -4.471405553659601E-002 -0.649281700211866     
 -6.656534726258484E-002 -0.975741599995871       0.417863132122711     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.01518570555553        13.5244273520885       0.724120139223933     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.8169945610821        22.0714758926388       -4.58400375853989     
**************************************************
     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
--------------------------------------------------
  5.363895047912386E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92230331134402      -0.186234734512630      -8.175004815390977E-002
  4.663374873421070E-002   7.63494104486293       0.295477861382642     
 -4.155603417960953E-002 -4.526167858153286E-002   7.99868479571818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.729388511282268        4.34166337837439        5.38050289636698     
   4.70592516686059        4.08778529889614        5.09079280654464     
  0.353695424734287       0.520747155928952        5.03982969153035     
  0.735318288156343        4.47834895561633        1.50387177721189     
   4.35598293103352       0.288704760211917        5.23768726568596     
   4.64977251850930        4.27922493197667        1.19752243288650     
  0.797532505409583       0.631464485933242        1.13582960301138     
   4.55356503419892       0.658867808229755        1.02277767208296     
   2.68501661392096        6.28300100911516        7.47620285907558     
   6.67662492394395        6.23625474052685        7.46587182201616     
   2.64403510305336        2.61440532163587        7.22689035525010     
   6.70838178687721        2.33341796919720        7.28587384862484     
   2.73339387345645        6.40024537518794        3.42306405266520     
   6.57057955091261        6.21345802415002        3.25584457689028     
   2.64294515815880        2.35357470192942        3.26419731699608     
   6.66275949978803        2.32261750003141        3.23553243782076     
   2.39227932737265        6.85047765390270        5.31497623587632     
   2.90708372363817        4.42952139143325        6.83781438263065     
  0.799670164208968        6.01419206664455        7.50096851920502     
   6.89001016560482        5.91801185364824        5.35870270683418     
   6.20476197402530        4.41792610282957        7.42357599935369     
   4.67032765987107        6.61693821601675        7.35356637853614     
   2.64502925858444        2.13836013447499        5.38013467934179     
   2.40626708978946       0.717916726421292        7.65604231374788     
  0.532545948265544        3.04404586490985        7.44297612165205     
   6.75306831231797        2.46688099275124        5.18630933501827     
   7.09301741815622       0.381865353457734        7.00302621235430     
   4.58044268043289        2.23470877549012        7.21192247970423     
   2.71503586136219        5.88958301396774        1.42625161550074     
   2.57268906858619        4.49870744662975        3.84644240428674     
  0.703393341465987        6.43247700214234        3.17906629836849     
   6.43383408936670        6.58043420801517        1.36056717913203     
   6.59151021239513        4.22446981393937        2.89751457133763     
   4.73561824599517        6.11616634954946        3.59022468940559     
   2.70564861838041        2.90033291507822        1.20956665304006     
   2.81964794494686       0.566077583270220        2.61554444910212     
  0.735289552022074        2.40514986910992        3.11658782597396     
   6.70180030035759        2.08221371693126        1.18286239659996     
   6.32608992958714       0.468697051562628        3.44687665542167     
   4.67748664542446        2.51754161622080        3.23519094767844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.024326315506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.505387753970389E-002   1.05245717477919       0.348727412562131     
  0.209004374149628       0.389786191517068       0.641289285866959     
  0.393886249538519      -0.114758318516303       0.330114642206005     
  5.857398405319990E-002  9.698442284598013E-002 -0.278878631392538     
  0.969080692119811        1.53981735325440      -0.917018991912668     
  0.381146016323933       0.542998432904754       5.730592891009594E-002
  -1.19025783711290      -8.862665854176137E-002  0.559049523488847     
  0.925266713339403      -0.498442985589179       0.421500676254457     
 -0.872586107779892      -5.534309374671816E-002 -0.451857323610138     
  0.195040314676045       -1.26600453734238       -1.02366493151258     
 -0.507290404456035       -1.01202640616551       0.398184501932737     
  -1.31620104028223       0.526192331345565      -0.494418886128508     
 -0.568639354069077       -1.63535986623548      -0.510157878251261     
  0.728881214861884      -0.551117925049532       0.509658476781162     
  0.835549149748970        1.73194836938028       0.351850361264014     
 -0.709709635564473       4.151120752121060E-002  -1.32924053601772     
  0.466819477639568      -0.649076040882456       0.659843014567852     
  0.353238100922064       0.855610448701703       0.284126603451913     
 -0.461977510532939       0.198139514334012       0.290775765954434     
  5.553977064085108E-002  0.213302597661627      -0.548572519259365     
 -0.150867453479763       -1.00972109013772       0.746766173269036     
 -0.969492119061469      -2.867668836176725E-003  0.369991117183104     
 -0.324596996181455      -6.246297270111223E-002  -1.66262859923551     
  0.448751469836961       -1.18801448922845      -0.623506124138016     
   1.62416805397369      -0.562470204455959      -0.378033688695017     
  8.019570996951543E-002  0.633011016506186       0.524544348431519     
 -0.158943232182499        1.36891521490743      -0.149441599134658     
   1.15799669818705      -0.230229029691412      -0.232703592821737     
  0.923772614813222       0.200356304978522      -0.236487643102432     
  7.054685213359211E-003  -1.05434772007319      -0.345633352956303     
 -0.106214849023054       0.438825193818182       8.671741895552720E-002
 -0.133229803259829      -0.214600732297912       0.437061327127912     
  0.565615373090178       0.505079496884518       0.396527038574548     
  -1.61067335604162      -0.282507029502717       0.281970704976599     
 -2.224080680137191E-002 -4.042993881715062E-002  0.456816665562002     
 -0.316310881314339       0.378200518571784       0.365569074196002     
  0.225593423315709      -0.372020061230672       0.330607162671922     
 -0.552640670910040       0.117414880907316       0.289444996053990     
  0.805659867867368      -8.169051341055271E-002  1.751073692653549E-002
  -1.40962677122382       0.132010186959464       2.288945378771275E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.0878543116661        10.2955371380740       -36.8651143142325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.4964397732565       -24.5028294466940       0.489499555678793     
**************************************************
     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
--------------------------------------------------
  5.269089081225253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94797170771884      -0.107745920434052      -9.004187204582344E-002
  4.849052148054281E-002   7.71337058825939       3.149392491697773E-002
 -4.079459693084680E-002 -4.443234227330758E-002   7.85212373282875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.310731645388336        5.71720429847833        6.15875219786697     
   4.40153263983243        5.65362843454268        6.11570893948440     
  0.666258038857362        1.87509558084459        6.34373943997006     
  0.492044371934425        5.46595697982298        2.35554800336312     
   4.39647377293544        1.55904302824271        6.28169862511140     
   4.49062056032370        5.29811959564047        2.30153549274276     
  0.362081833665441        1.67182932976245        2.25868004455498     
   4.24788939547973        1.54685641498163        2.14881193362313     
   2.50094684647083        7.33761865453788       0.353304480415717     
   6.40611629630351        7.31557528305755       0.391162161554846     
   2.42755642244681        3.70708540886262       0.226043526994596     
   6.38239019123279        3.56732551598658       0.148388119958751     
   2.47554111554849        7.52018724672678        4.28460651855674     
   6.45764862031820        7.46067575066740        4.25529343377303     
   2.42786611274671        3.54829650965266        4.29707460687216     
   6.41547002689484        3.55418718000020        4.13910044050597     
   2.49060326345540      -3.500499905732223E-002   6.14196329961377     
   2.41152640917785        5.61617019140607       0.206457374845877     
  0.600760829727112        7.58104320112791       0.579026055195413     
   6.54005036625766       8.476102789199162E-002   6.12046390747555     
   6.23140825865922        5.39303101382168        7.68499997443357     
   4.43773792693544        7.46979234145497       7.173433975042579E-002
   2.60669308792772        3.61137124990225        6.25050221106657     
   2.51262118736726        1.66490922648484       0.105875251189967     
  0.522204897344337        3.83219888229978       0.163527784759601     
   6.16211317840493        3.26208473890995        6.12719709203316     
   6.35457255024266        1.65117816231773       0.458144524790105     
   4.43023139384165        3.24654829995321       0.366577036447320     
   2.37427687816695        7.39846020164889        2.34750929271471     
   2.61417932613979        5.52764895860504        4.36986455014454     
  0.427198740417919        7.30636075448971        4.14487900279442     
   6.25932553581200        6.99417829562103        2.27174896761570     
   6.36097040391427        5.42693736267843        4.38747380121172     
   4.46079179577219        7.46441340397369        4.11871801257438     
   2.27833129593889        3.49521958307471        2.17997814050902     
   2.51029858299158        1.60850037678777        4.43306488275576     
  0.421238865487517        3.72264340622986        4.60254416705925     
   6.63399001028882        3.94021438554255        2.17346593525195     
   6.53674066253113        1.61191704997487        3.63796079570862     
   4.36195790467027        3.52955887834382        3.81865507258347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.301738384172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.220331572118327      -0.141142776244675      -3.291767194931217E-003
 -0.549033331328600      -0.627406671910281      -0.656500414061167     
 -0.685961090181263      -0.454875546598275      -0.163439171247015     
  0.520872852579689        1.08050246051127      -9.187748147290001E-002
  0.267610897458225       0.712341597753286      -0.134399097249852     
 -7.776119811252122E-002  0.509483023713100       0.348289303521811     
  0.395300262994068      -0.359666957621910      -0.322918365391671     
  0.531075692034385       6.646826960368156E-002  0.384199847285248     
 -0.156846350846206        2.98780152412860      -0.444756097632605     
  0.896736966863654        1.42890439555721       -1.13270447127620     
   1.04073833570419      -0.660513111739800        1.12780999959503     
  6.744012192568677E-002 -0.561429470346404       0.696784825176666     
  9.571050455188117E-003  -1.87317072656952      -0.546859693976722     
 -0.160834554668712      -0.428641787088429       -1.23201959656339     
  0.342680596919371       0.118514150402305      -0.537907751165614     
 -0.613509622115444      -0.749865948586403       0.579601037539952     
 -0.663623393566065       -1.74070456308886       0.744924251232551     
  0.567746408833420       -2.39068905243790       0.499900258580683     
  -2.02933329812953      -0.389919003301369      -0.350838587632080     
  3.417276825763867E-002 -0.728991181463296       0.135296333607560     
  0.408355171410906        1.39770931611846       8.886496385400793E-002
  0.391487543792789      -0.498242988192322       0.568151890332781     
  0.629976517038970       0.124500937202443       -1.45000498100398     
 -0.790671164851281       0.245827232627832        1.17858346756223     
  -1.78156402290623      -0.340184540846599      -0.350578266600343     
  8.787640796444483E-002 -2.298886480129950E-002  -1.09698765430246     
  0.693241867515398       -1.53174425242150       0.979861633298675     
  0.374670300842006        1.56720284539505       0.621983761797502     
  0.951287317507036       0.400995884785577      -0.448912352601395     
 -0.608289989262648      -0.350464914497628      -0.442357409769480     
  0.314540844507091       0.131400489693243       0.409002286406649     
  0.386099946253672       7.678535106723976E-003 -0.809280288976960     
 -0.326893962656886       0.621304652436951       0.915047825306246     
  0.373558571262557       0.137186024850197       0.815377169674580     
 -0.692926092599967       0.169708045165933       0.970834627428689     
  -1.00304887352603        2.37308062110514       -1.12024658945697     
  0.604570335648835       4.658430758430265E-002 -0.260105510338823     
 -0.304004652440237      -0.434812508461108      -0.157688994635416     
 -0.479989516893332       0.541300529358309       0.539894739909671     
  0.800219032015866      -0.393678853771097       0.153495737092877     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.4363457998191       -22.4152005966210       -21.2250684820769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0366472265674       -2.49263034969892        14.1625071216269     
**************************************************
     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
--------------------------------------------------
  5.269089081225253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96517565640153      -7.754371786774411E-002 -6.296419519124197E-002
  4.826284203878096E-002   7.66130890948438       1.197601258936424E-002
 -4.085261100178231E-002 -4.449552958854175E-002   7.86329025235519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.312271686240511        5.62665350265150        6.14236491343404     
   4.34942197926399        5.59834071345500        6.21612267715892     
  0.626477802226692        1.85731658986037        6.34484063264646     
  0.516488555008218        5.55640801027902        2.30789247115557     
   4.41686988198479        1.67334313946157        6.32575715687394     
   4.53913887776180        5.29837939272067        2.32264134407121     
  0.350534342441607        1.67262906951066        2.19091657784573     
   4.28544344259471        1.53305910027463        2.17751966399115     
   2.45620177147207        7.42532890091130       0.298048094177771     
   6.43762655323454        7.36288945456705       0.272018101208280     
   2.58906199108075        3.65656442661580       0.249560267507512     
   6.39485522316171        3.56606980655047       0.209275611285407     
   2.50699819931188        7.54292696163939        4.16784631630449     
   6.41572163561859        7.41340501751906        4.11328638371537     
   2.53525702550436        3.52644174055392        4.20061635833674     
   6.45389403688173        3.48682404412755        4.39235271583259     
   2.38252466608371        7.54570369042002        6.23434560522459     
   2.47095349158350        5.49354665182694       0.133263819256273     
  0.382888067230535        7.39036442022794       0.652603607693883     
   6.64097103547564       8.945884649673323E-002   6.26425173480298     
   6.35162739994692        5.46137533263560        7.69886019741767     
   4.44914329396840        7.43149213402438       0.222696751697667     
   2.68342807384786        3.73693188733623        6.10645017637720     
   2.50789988363437        1.78106746342479       0.276714876149804     
  0.261350306941010        3.71140272568255        7.52304398016605     
   5.93304386001347        3.33296250729501        6.16194358074911     
   6.64459234434639        1.64094040301547       0.747787394940635     
   4.50026925009354        3.60359931226629       0.587343551730638     
   2.52195769731965        7.58544570749108        2.16909737564965     
   2.59781753430844        5.55164748064004        4.14228739937191     
  0.495775374912373        7.55618071182525        4.21009645708622     
   6.13203966531713        7.14268145818411        2.18890412635857     
   6.33751179921502        5.53970060485909        4.64623898693233     
   4.53679814961908        7.50970157445192        4.37023819524617     
   2.25537259388752        3.50608408636724        2.27814019624493     
   2.38032463581428        1.78453931871029        4.30272158108577     
  0.456857640427568        3.70030412817951        4.31831022177670     
   6.65682116850939        3.99711840289636        2.16036319762457     
   6.37557603619295        1.67975005881248        3.83822634780097     
   4.55430980876988        3.43425493104075        3.95039965552820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.602152922482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.415020097453475       0.760098633108004      -0.213261643492856     
  2.251634081928020E-003  2.888017828506214E-002 -0.670683099494233     
 -0.629249672234046       -1.49908370617382       -1.87011227673327     
  0.102717700861591      -0.111720219768073       0.340548433151658     
 -0.177220833825875       -1.00474685358586       -1.19501233254061     
  7.192142673023896E-002  0.307290076435579       0.372991659702213     
  0.958660248880170       0.247722632460398        2.26852490091076     
   1.17738763687366       0.237044501298738       0.949394084156573     
 -0.172778637990353      -0.461797192293943      -0.419225228123495     
  0.231466866227918       0.183811839201906      -4.279663637814081E-003
  -1.23401020086737       0.491765834520679      -0.253212244131986     
  0.561104249509570       0.649447123822220       0.338616916761314     
 -0.339948693196857      -0.499488556092059       0.812926566310512     
  0.519276441758494       0.792848715707539        1.35156852556136     
 -0.333453040080879        2.30243006006216      -0.105890201097451     
 -0.547732246936622       0.364623839396912       -2.70418565745286     
 -0.168108055978031      -0.255570646340176      -0.507488340055663     
 -0.164811253029192        1.12711549912043        1.30098582223020     
   1.33457901068421      -0.252088332076321      -0.247579104417474     
 -0.113893914522119       0.486143913413734      -0.546491290418686     
 -0.158144377221721      -3.701718390672322E-002  0.122849547912519     
 -7.379195452705803E-002  0.471643372111237      -0.686314045587769     
  0.624924717398144      -0.743949453135877        1.16621072513817     
 -0.494969879208283      -0.644613957761479      -0.344748898867517     
  0.799214388912376       1.003899376814132E-002   1.60796027013703     
  0.290997187872077      -0.328507244880369        1.05599926307333     
  -1.88853840312712       0.679626477711012       -1.51025160539835     
 -0.369230733696864      -0.398248386565282      -8.391163805564027E-002
  0.312061896257665      -0.310596421526471        1.17197477088419     
 -1.285301161624959E-002  0.223996496266354      -0.456814272368780     
 -0.194894254857989      -0.815179700736250      -0.983951511236332     
  0.252211656784373      -0.550197695669945       0.776925439255537     
  0.136938461633356      -0.508475747764136      -0.541184330935403     
  -1.07913378357845       8.477141478638894E-002  0.258487936730532     
 -0.295344480806168       0.530358704187876       -1.13017555351756     
  0.285945079432024       -2.03290363206256       0.198249824573774     
  8.621316414649406E-002  0.161534967113543       0.845085041078196     
  0.583463669445944       6.957294210515076E-002  4.076681888842924E-002
  0.745588417342557      -0.183180071847571      -9.118869465546010E-002
  -1.05443243657614       0.421305984828004      -0.409162240699392     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.5960575719378       -13.1212282611404       -6.06968405341293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7884352480511        4.14117301228891        15.5491342510826     
**************************************************
     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
--------------------------------------------------
  5.269089081225253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79704532444829       0.129989842546762       0.125483244036426     
  5.082172956129748E-002   7.90690092965644      -0.183731641667168     
 -4.064944651649234E-002 -4.427424847211619E-002   7.82418525323285     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.283148356803559        5.79665537239734        6.04913613958210     
   4.27234137117143        5.96399353805164        6.20066280930778     
  0.281403725930660        1.70736483186978        5.97596047722669     
  0.561761657433833        5.72533549429885        2.02305470430546     
   4.24107363657601        2.07469744386457        6.16678344777864     
   4.36579578197755        6.05835624272498        2.17939462894382     
  0.635427717228069        1.95384440171824        2.28466955289793     
   4.49990323102883        2.13767594003060        2.26924170031527     
   2.35514058394662       0.120906959196921       0.480878315204495     
   6.34154258298335       0.183673319110057       0.409683039774570     
   2.40893404972949        3.88242079366988       0.287447280309944     
   6.25647510123491        4.01207997408313       0.340064792633859     
   2.47485228423599        7.91242055710809        4.13248288208651     
   6.37173290685452        7.87785108762718        4.22710287486314     
   2.48000802426777        3.93174911230038        4.10507690138716     
   6.19861097528934        4.04715105785906        4.33472351449132     
   2.27329833779769        7.26005324107377        5.98407348933844     
   2.75777646020768        5.84940884815603       0.637931010003497     
  0.588160100208345        7.40104542581946       0.136593629261068     
   6.55317479818203        7.91543153089748        6.09510041274758     
   6.04096550143480        6.07618516756351       0.144683182721634     
   4.35243762840344       0.388716699666835       0.214676551126053     
   2.61090720864544        4.42739331302909        6.10340158513614     
   1.74993928033875        1.99757980678299        7.79427743597606     
  0.502197815977455        4.31339634801659       0.247580606024478     
   6.31621182304631        4.03807404431362        6.27346400483008     
   6.40342218558143        2.03079840930911       0.304059284156420     
   4.43030910233103        3.60630718848934       0.275018646350993     
   2.50551380641124       0.532189809918618        2.33991990697685     
   2.41787522294687        6.02287544857784        3.36650075146560     
  0.489238112490223       4.065735245613032E-002   3.89455058497150     
   6.26863509273985        7.81697441112732        2.19239354884437     
   6.20212339051398        5.98018751198150        4.20968247561431     
   4.31249914287498        7.76647695318402        4.49149873842171     
   2.46560622260503        3.57527499203836        2.33609771320797     
   2.45013197394801        1.88382731382027        4.79425173428934     
  0.512999234918137        3.88388579538603        4.23571069328227     
   6.01046194915497        3.92947801808804        2.43098440043225     
   6.29446821428311        2.02252472774491        4.28431126072654     
   4.28475449402939        3.98628615896462        4.35665012578219     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.807889197684     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.883863294595434      -0.449202144793349       0.269495451272923     
  0.205389743082617       0.631015809990933       5.563181915417918E-002
  2.542964975355475E-002   1.19510992095697       0.520188819019206     
 -0.824950506587869        1.54729442995275       0.777372798027510     
  0.897224283913616      -0.404098420037124       0.358949311675970     
   1.71242817219273       8.039050346621053E-002  0.330281148202377     
  -1.18922892245388      -0.339755205193041       0.253246030802697     
  0.436907651118274      -0.869788996456285       3.887485285255173E-002
  0.337688210269198       -1.37802236601902       -1.38741929854351     
 -0.270545696485050       -1.98619225494604       0.480410200478471     
  0.548485337706701       0.957184874858449      -0.773383663473131     
  0.689630183907264       0.740081529916677      -0.100999181980688     
 -0.597021196513102       -1.26322188266524      -0.686318900376828     
  -1.14777394331135       0.171472776740935       -2.30316482781595     
  -1.26248648582474        1.21503048135543        3.32467763710424     
   1.04842976170873      -6.908604237319066E-002 -0.463557867061585     
 -0.722398842646626        1.24194932708265       0.386055600341439     
 -0.310650602275759       4.752559513607255E-002 -0.470965852128206     
 -0.327022775079739       0.983827524673127        1.12197637744271     
  0.513578317631903       0.319838736543504       0.130018870852703     
  2.292321164668398E-002 -0.492789321259946       0.251098622425744     
  -1.36137983675754       0.322266131763692       0.115274783918499     
  -1.38248417241108       -1.36629978973164       0.642041063390865     
   1.28890564992570      -0.214838262996184       0.680135117352519     
 -0.805986556271111      -0.575978690670172      -2.549889647870362E-002
 -6.456286162404773E-002 -0.439248313244168      -0.404697561764224     
   1.36776806518012       0.373723721896584       0.581618006587776     
  -1.59207788669872       0.106466030475077       0.173557172062080     
  0.534836892221967       0.215988557156205      -0.560003247142839     
 -0.133571917445790      -0.672258806987751        1.80182010904062     
 -0.104396603581844       0.420894308118244       0.944724183910452     
 -0.556852019143329       0.657112674599539      -8.514795942620952E-002
  0.674418313806701      -0.582896030907515       0.271855649926894     
   1.02336765797802       0.395143567048942      -0.471115882699676     
 -0.391303011853512       -1.10418309288474       -2.86979290713581     
 -0.721947396402854       0.749842146825527      -0.776844743376779     
 -0.177587846526621      -0.185303494789036      -0.689041955803245     
   1.01745184163300       0.512318116328036       -1.72504954445747     
 -0.376360296199730      -0.285210874686632       0.286152259390180     
   1.09199342583178      -0.212126894759221      -1.412191862098353E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8916898524132       -39.2351603860811        9.55749638363853     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8950213655572        31.5621359353600        1.53757880843877     
**************************************************
     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
--------------------------------------------------
  5.269089081225253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02328409996709      -0.229030039606277       0.153057282614457     
  4.892694848379162E-002   7.71296844258006      -5.358204705485250E-002
 -4.074254354953001E-002 -4.437564717552020E-002   7.84210452386180     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.592658812359822        5.76117381435487        6.14597147652325     
   4.71564842946788        5.67143896145497        6.29792280557437     
  0.385156187974459        1.99031263550263        6.55281931653078     
  0.545659723927010        5.94657504852898        2.46155732061108     
   4.45607467958944        1.62852084821742        6.36265464988300     
   4.58992614010448        5.89877801362786        2.38252444786864     
  0.548938590066620        2.11162304626349        2.42176646203118     
   4.51549565044601        1.91180209598288        2.70509906841309     
   2.53491778103748       3.893873317489502E-002  0.312578554425524     
   6.58311137141977      -6.719784916173850E-002  0.623868804422713     
   2.54274166646779        3.94363574117235       0.430932611511291     
   6.56614601316424        3.66361024266077       0.462770503090319     
   2.54556944854477       1.214696411917349E-002   4.27969214732229     
   6.58262905260009      -0.146984432806198        4.56116429468637     
   2.60894814701146        3.89268046179576        4.42786090109696     
   6.49940964790659        3.71046778756445        4.44649633003646     
   2.35037414827283       0.270628601023032        6.37657644605405     
   2.87028129465092        5.82256980572543       0.130237251607457     
  0.628272781709477      -1.337957788135251E-002  0.510857039090203     
   6.61290389585667       0.287555124468451        6.39767347790614     
   6.28379141443654        5.72184818195245       9.757849947309168E-002
   4.63875017588325       0.160574790821147       0.578330547467846     
   3.30601630834007        3.71634132029073        6.29988421834136     
   2.48659892900442        2.00708880100741       0.609785957092042     
  0.435223488192009        4.08879357293525        7.70135227005249     
   6.02622456817270        3.58665640977753        6.56092100795035     
   6.95236897578451        1.74285022613060       0.723033207657672     
   4.61351315302500        3.58241398292019        1.06364529472383     
   2.84703781189481        7.56691251633792        2.36463385721013     
   2.60357605918724        5.75522728952504        4.68954564215700     
  0.436490233595034       1.304977627544474E-002   4.35869079509383     
   6.80055462159021        7.18958826004992        2.49811283754426     
   6.55812701688845        5.73267838718087        4.70309805373873     
   4.54447015916210      -0.100601320255251        4.70489933480962     
   1.97174994875154        4.07256937780933        2.38760636793728     
   2.60877820765744        2.09523551265305        4.07945380268424     
  0.439715228187043        3.88203149988966        4.76242232887492     
   6.99592302010372        3.76127129803810        2.40353343622785     
   6.53564744866704        1.86874473226258        4.13952594258342     
   4.58936654040507        4.17707987355348        3.77861025010338     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.832989819755     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.197036421052041        1.19926522390486       0.701231587396737     
  -1.06610882323950      -0.173226428620962       0.213260033588910     
   1.09286511888888      -0.296721402304938       -1.05604298572000     
  0.210528183909735      -0.276392108594681      -0.583871560809054     
  7.844134488421210E-002  0.837545001907150        1.50954685544022     
  0.522131588224900      -0.739793960527299       -1.53562176400391     
 -0.162271704338479      -9.055277290962650E-002  0.258183946014324     
  0.455880001166667       0.588254961681539       -2.42926145426621     
  0.934661043923518      -0.225611356548471        2.41635729907369     
  0.167506369983138       -1.66667730270920       -1.01897687452717     
   1.33591928471773      -0.772519296874308      -3.256544312415913E-002
 -0.937077420595981        1.38360294083868        1.75447651131509     
 -0.354667530959755       5.372230914626804E-003   2.18654743594259     
 -0.194379266261894        1.03693901355472       -1.19590973370110     
  0.442830318186473        1.12052375219640      -0.519410375417370     
  0.348018270989325        1.21989866731478      -0.407178054133919     
 -7.456287770757179E-002  0.217777631196958       -2.05666827753562     
 -0.716351651717223      -0.105487563008286       0.520952718727049     
 -0.578209321149471      -0.685848435144302       0.128357922809680     
 -0.381999230710379      -0.325695823064909        1.01650469281592     
   1.05136027466449       0.150025062660529        1.41177042092116     
 -6.064117226315988E-002  0.667604318261458      -0.527756279068488     
  -1.76694043698598      -0.412832049953857      -0.153021328612646     
 -0.792106886680134       0.332314812724129       1.950295282382179E-002
   1.06803384108240      -0.355285852074618       0.722475824033667     
  0.444433229278603       -1.27555448492190       -2.51090010131629     
 -4.213023805116793E-002   1.46122111250351       0.462469962697103     
 -0.367909432838772       0.368211750521852      -0.268980892759996     
 -0.789332723237086      -9.709631998758872E-002  0.461493900067439     
 -0.863008081206582       0.946860446006630      -0.877206884509403     
   2.09314811421937       0.180924434544580      -0.242984123060249     
  -1.60791541745726       0.798584896824689      -0.341394405097541     
  0.525818504556101       -1.55801661996750      -0.141501281980450     
 -0.397323043319084       0.364579371481520       -1.15656627883154     
  0.603156720059216       0.212443942251774      -0.203180355378798     
 -5.623267751440731E-002  -2.00514356891193       0.395396024205232     
  0.570770892805143      -0.409156360371648       5.540827827290769E-002
  0.357379433590526        1.15385347766774       0.716344227268291     
 -0.681993849003277       -1.06031950177310       0.514467825476420     
 -0.223318398481618       -1.71994668301806        1.79284916946321     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8110814891349        4.85833302051426       -14.0491280273341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0005359271637        10.6944431376200       -9.21270897810886     
**************************************************
     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
--------------------------------------------------
  5.269089081225253E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89420113551317       0.129449226077070       9.705919358750444E-002
  4.783788443192617E-002   7.60701941147738       2.796930025057911E-002
 -4.159636264060255E-002 -4.530560322236193E-002   8.00644719796425     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.516202742141276        5.81672986062693        6.49839124902506     
   4.44449345319580        5.72578990429544        6.35597130365646     
  0.545730125331127        2.09972148562794        6.73249283164905     
  0.620102364871099        5.85232890170874        2.36886203897227     
   4.31093305324677        2.05044766210306        6.85532710748173     
   4.53436988679722        5.89200900415401        2.36269615692272     
  0.605469736118033        2.11475303026829        2.58226888659166     
   4.60561176802591        2.15520852548508        2.73425099994376     
   2.56939681403225        7.56138302648622       0.618629642387767     
   6.40062478945425       0.174895053558677       0.536691128975526     
   2.52663953808055        4.00703935673435       0.510266585744947     
   6.57596706917785        4.01528325870047       0.665024498887213     
   2.41862729445835       6.171452742421203E-002   4.41706201815865     
   6.46351746133936       0.192759586198873        4.35726402393580     
   2.42390315590621        3.88684887877704        4.52398690514728     
   6.55278045837627        3.95507900774632        4.73530963313602     
   2.09830006819927       0.178865224683800        6.50955321010364     
   2.89634305725170        5.81748445360047       0.305143092552585     
  0.677695287849376        7.42836541484783       0.857081124672457     
   6.96298866929211       0.360356892777290        6.48056233792023     
   6.27103064862445        5.92906981062171       0.392629219596719     
   4.48659526841605       0.214407275813558       0.170965740407237     
   2.65289312028008        3.75933779894140        6.48826126488986     
   2.21010699290122        2.08213522887307       0.759145660323247     
  0.522273926224458        4.20061837907347       0.366653880458717     
   6.27349238710250        3.79596083491086        6.87842704020331     
   6.43044384869107        1.97179805215244       0.614143644475863     
   4.49325358167313        3.76697747563425       0.783219076503004     
   2.76674195378829       3.712519400216731E-002   2.54017992131861     
   2.39823521072596        5.71571652234761        4.49673244605125     
  0.573203884204327       0.150192496348848        3.93981620275029     
   6.04825617389724       0.154696288807917        2.57176685403960     
   6.78815760168619        5.66732764575512        4.99097906754536     
   4.40838824820513        7.62090004863481        5.06648449919067     
   2.31212601630857        3.98266472332142        2.48329840182141     
   2.55656304813210        1.95100844504096        4.39265087595349     
  0.488039889405406        3.74520957556900        4.61306031358229     
   6.48879555560185        4.24014768132453        2.58242993258283     
   6.47469810546755        2.09253846073657        4.19786246567680     
   4.60751104897803        4.14192385949066        4.66586312909100     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.641296113703     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.440274672213640E-002  0.978193335858989       8.931764632102074E-002
  0.609034928238363       0.619489974390449       0.825303882353908     
 -0.252269481771891       -1.08851266441539      -0.600743882566187     
 -0.460159287909142      -0.942166435205706        1.63858753280453     
  0.862192991017848      -0.470856704529905      -0.772269290671742     
  2.472982508917298E-002 -0.722955586640159       1.710848090827659E-003
  0.193761822875499      -0.327750474716910       9.890235324283933E-002
 -0.623743225347040       0.369081215725935      -0.351719631978072     
  0.311206825848903        2.82652852435643       -1.07230018362497     
  0.663523361020951      -0.612707789730080      -0.878374171577071     
  0.251612366650619       -1.31152515570514       0.673012642539930     
  -2.51776006273067      -0.413586667510389      -6.380756464831196E-002
  0.894558263916117      -0.110399468138668        1.97062882576168     
  0.942869530919589      -0.552356889771493        3.46516465404104     
   1.26324427628678      -0.482630053681380      -0.223996110200658     
  -1.91197888070957       -1.31648563222122       -1.08741625282261     
 -0.106480216045422      -6.362630476957626E-002  0.287126881978075     
 -0.714085807698332      -0.569154753938786       0.428124391680626     
  -1.32261032775431       0.532671072847612      -0.647911355637999     
 -0.516011552347586      -0.210780365307323      -3.193538914875445E-002
  0.329696343368254      -0.190984739442798       0.661021042815465     
 -0.426885793167921       0.306994789760009       0.518222275629460     
 -0.603690341552234       0.181546077451431       0.737184564539844     
  0.283472575260423      -0.761611806913083       -1.07195041273827     
   1.40938890945142      -5.212177857707515E-002 -0.117089710054206     
  0.308782693715060      -0.708522587798588       -2.59320507411016     
   1.35809235186777        1.72056087990081        1.18634076765764     
 -0.467104806072708      -0.166216994144957       0.395338659020328     
   1.13403138566685      -0.550693182072843       -1.09342173005514     
 -0.242712741477786        1.20157902087837       0.457270923998700     
  -1.51236246059289      -0.165263313050282      -0.336942398856826     
 -0.606683717596820       -1.05774243547038       -1.08051509497201     
 -0.951061552960793        4.04103009988202      -0.385202081771637     
   1.05803406165407       0.539336554706717       -1.28245001987634     
  0.149109899771180       0.594983888644082       0.350930572146846     
  0.105096865521446       0.790947593931737      -0.155097466719404     
   1.80375221696206       -1.09326525054230       0.321147049511069     
  0.479229806537389       0.135366518058224       0.489516997286163     
 -0.573484278703539      -6.136882948841759E-002  0.389887283277038     
 -0.712913730813868      -0.828367062145565       -1.13777840950884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.59285545008097        40.7225477061176       -26.7779913516825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.2904145439798        3.34639371922519       -2.12944605533914     
**************************************************
     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
--------------------------------------------------
  5.306325251520888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87558964370610       0.264836323868361       0.102690590779588     
  4.772306920379811E-002   7.62684913416686       7.446332030219999E-002
 -4.158800848978160E-002 -4.529650411325199E-002   8.00483919516797     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.511948348335056        5.94201292043540        6.61575056208494     
   4.35311750131434        5.80086074923124        6.38326977619261     
  0.585229878770615        2.09128864169679        6.69524028301535     
  0.653938465357019        5.85288183496216        2.41596459348706     
   4.29653551906801        2.21141030748731        6.90638209335939     
   4.50719735552561        5.88526990776888        2.39613118447427     
  0.668366759336826        2.09343834832647        2.63830950375027     
   4.60183954416559        2.18107347617443        2.67280366437365     
   2.50476905366174       0.120466635802813       0.573212899997633     
   6.33293826160947       0.298453598916386       0.476696426084466     
   2.40453543124337        3.94272158617838       0.687080839578199     
   6.51363292484524        4.11465876830934       0.689095180543158     
   2.44535258791394       0.116276550692270        4.53983218104259     
   6.43945399216507       0.282530554788726        4.50468696708180     
   2.48147027685418        3.91429095522329        4.60102067343690     
   6.44577497487950        4.09968887240277        4.73632896708865     
   2.05692169317503       8.654074347998530E-002   6.42743510999276     
   2.71495374329535        5.82393525704666       0.534909060892487     
  0.513055990342392       4.778185710748051E-002  0.790143635058128     
   6.97903198034472       0.590159763018940        6.60600597929150     
   6.30834849972016        6.00903174486287       0.524516678350953     
   4.35667550097063       0.359181097450777       0.146706130521525     
   2.44604399498196        3.71339877748168        6.73342729106225     
   2.38228597360648        1.99025133394293       0.774916425412513     
  0.582777896709437        4.22130108919903       0.473987429018595     
   6.60309571108835        3.94686075791817        6.49647311740900     
   6.82101320467000        2.29550511856922       0.736633894302994     
   4.52124828157808        3.68151877823375       0.886652966624665     
   2.99745935802928       0.114935002152214        2.52136185675848     
   2.28720816245654        5.93185356953267        4.74835295972637     
  0.434080603385791       0.179952555460669        3.92861175142997     
   5.94996349565090        7.58892728495143        2.47877796513328     
   6.67084423090889        6.25967943237797        4.84320509333324     
   4.64463598480083       0.159112851273497        5.00719465385825     
   2.32282629205026        4.17355558580782        2.57927178343755     
   2.57833541981442        2.04963431884786        4.37603237014952     
  0.553802004116731        3.67011356697606        4.48920103810574     
   6.55797067350369        4.49460013652111        2.74335954830622     
   6.13615195991889        2.18563457541958        4.33157252295990     
   4.38523136669895        4.14772181721914        4.58607926044958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.716298613079     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.428506201812047      -0.104812331469586      -0.308300250493723     
  0.319147140866573        1.49881875206230       0.156756527502424     
 -0.429933329371253      -0.337004599298084      -0.261480404093698     
  -1.37640009249056       0.508249455386032        1.10348274252770     
  0.947879962341625      -0.884222755324803       -1.45252496131592     
  6.618530440382596E-002 -0.196520667754085       0.702287276077752     
 -0.684240040823162      -0.360826097351456      -5.523234882713673E-002
 -0.852455333913226       -1.37240492470932       0.493462166735674     
 -0.387916363690349       2.633078669885977E-002 -7.338225250843411E-002
   1.30956528293485       0.294927287145655       0.544782373034549     
   2.20611292367940      -0.120946583004064      -5.651189223697000E-002
  5.968802934387951E-004  0.834991885048732       3.608256163741520E-002
  0.515819073070397        1.22187443753765       -1.23904040964989     
 -0.126170422203009        3.07359357391077      -0.105210419144263     
  -1.17627984701470       0.493282685921099      -0.104680858915267     
 -0.122407494543156       0.312061325567484       -3.11742601989829     
  0.439947573342830       0.823864693557487        1.21263671530366     
  0.152295928300832       0.798020420256677      -0.689322703270407     
  0.214187077529401      -0.979994994171058       0.110405036634100     
 -0.977614418408465      -0.692884912196951      -9.055799373769013E-002
 -0.572820738057679      -3.316091812391794E-002  -1.27906399122473     
   1.30586014951367      -0.189088730630861      -0.327948053136410     
  0.804415872250164       0.529940592613278       -1.09242290115500     
 -0.432645121902282       0.906430586065475      -0.442173904675489     
  -1.07067352762151      -9.295316765426107E-002 -0.123876973753530     
  -1.06347455461504       5.214897721400841E-003   2.89635225816860     
 -0.743459383451287      -0.609232700886877       0.593977602542139     
  2.892631147448122E-002  0.795605989469123      -0.917525327306688     
 -0.979811385475606      -0.293847985653600       0.542172926090362     
  0.419238492172558       -1.81646777486033      -0.146026528526450     
   1.00331371899309       0.396098781795783      -7.860048514621593E-002
  0.771961305023832        1.52435058010988       0.636670395452102     
  0.436698875309327       -5.38969390540338        1.27562562316452     
  -2.47056524477474      -0.407178603561631       0.881728207407232     
  0.544828463689611      -0.556586131530157       0.322922481660541     
  0.446276508278983      -0.437939484929366       0.405634164970992     
 -5.053276818424352E-002  0.116047340647590       0.494890672460024     
  1.689181578958306E-002 -0.828117495355894      -0.884497271661243     
   1.18414703001749       0.937645420257720       0.133370740225078     
  0.801943500896895       0.607576592335653       0.302338122140391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.79053028514605        31.4053168372923       -24.5785914759052     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -32.9405426751437       -8.15527141660663      -0.105946375149643     
**************************************************
     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
--------------------------------------------------
  5.306325251520888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86227920826901       0.317025223650036       0.172051275269737     
  4.793992693131928E-002   7.69202398627196       0.112109275597171     
 -4.145861757540709E-002 -4.515557512199708E-002   7.97993409630686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.498254988623583        6.10466688965655        6.73374913295541     
   4.28574719991303        5.92283151060012        6.46896560260551     
  0.584694812272599        2.09062888326096        6.60308766799895     
  0.608961886941715        5.91011744155248        2.53415661689784     
   4.36978535203680        2.29189612970583        6.85068260932042     
   4.49159065687863        5.84652394199566        2.47513463016537     
  0.712632344769194        2.09460013365502        2.68781655425449     
   4.53584863698238        2.05827125564867        2.64364554511936     
   2.47871460442930       0.280947405516040       0.555188606200987     
   6.47581699961632       0.394957946206769       0.639675576451142     
   2.49947750236638        4.00533781654661       0.771107720022846     
   6.45097347554671        4.25464420543623       0.702154405103985     
   2.57566960142138       0.218848319603597        4.59454292698532     
   6.39100320042267       0.462234339993057        4.78985297440568     
   2.47377798992643        3.99169280423337        4.68786406331443     
   6.39868275762853        4.21823173729526        4.45546450612285     
   2.14301364986236       0.383209926162179        6.64138109551524     
   2.58549953987438        5.96963810214201       0.630804883529157     
  0.615124691694259        7.52394766046558       0.821894348761805     
   6.61963231936741       0.518249001458142        6.57503052464454     
   6.00746441674162        6.14340052703463        8.18605509214053     
   4.48806629827900       0.509441191348418       0.238680825721164     
   2.61601680195751        3.88020208640867        6.59908124942745     
   2.35506314192133        2.15180003453602       0.623670145356847     
  0.610595757234889        4.17885774450072       0.620856558198201     
   6.28962373550316        3.88380352475819        6.91835362620164     
   6.79137550614611        2.31065621731090        1.14863372005024     
   4.39360681025467        3.92168243265531       0.722068089956100     
   2.89662131615357        7.78699895488734        2.71211293430389     
   2.28027602980620        5.85634784601914        5.04149698998858     
  0.557322246080833       0.160204593970883        4.10720369770530     
   6.12372480845207       0.284005191148547        2.55967611871014     
   6.55060108828962        5.96345258644141        4.99995222392275     
   4.35075623773182        7.75295720070141        5.16954435168253     
   2.48750808749294        4.11692924624291        2.65333906929741     
   2.77949553909773        2.15458046776126        4.42220498879727     
  0.601099046384478        3.55313326703927        4.73905902248536     
   6.62246787944908        4.40300001913963        2.57369733462680     
   6.28671658612444        2.29085697427956        4.52661716380746     
   4.46222746514914        4.35076682346904        4.46047094844204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.733426162435     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127149277126810       -1.52059377797713      -0.369934884121683     
  0.892310708164300      -0.339076053029691        1.33318741443830     
 -0.854302010732162        1.23481600222245       0.383500143396084     
  0.239100062076110       0.218830213656605       0.619631801727958     
  0.649217361384747      -0.609171982764109       -1.15101497517986     
 -0.576818267917896       0.913981833187583      -5.011790619536496E-002
 -0.657682253197922      -0.266367017413713      -0.353892643507886     
  0.228199781093891       6.347895358643449E-002 -0.223286547494765     
  0.834518632090604       -1.15615602517393       0.525356084387812     
  -1.28354378502163       0.444688303466191      -3.201280830214041E-002
 -0.542168211532604        1.14817342768332       -2.18420531512346     
  0.381953174545578      -0.595006727291572      -0.109882786477485     
  -2.26208433707037      -6.793866886774357E-002 -0.373680300779411     
  0.122901556731639       -1.38743844090863       -2.56299637418676     
  0.714973937405161       0.431299660976093       -1.04038091803833     
   1.22123768477018      -0.970672439060673        2.06189725290887     
 -8.166957142351235E-002 -0.694516033333780      -0.902238902095722     
  0.985234182715930       0.627218676720996      -0.142957641842153     
  -1.03614422630739       0.257447288602673       0.185130206768467     
   1.22960016377234       0.700398461570837        1.80301504910678     
   1.09894275174233      -0.571487869995698        1.78554601973136     
 -0.217131281141585       0.466686069368840       0.943336797977674     
 -0.244828563682643      -0.370312115697600       0.957157514883728     
 -0.275633333070147      -0.728362952848698        1.03393617680478     
 -0.616213457210057       0.502315253010134      -0.573204496094812     
  0.102075339132507      -0.742386886775883       -1.75036428129428     
 -0.308868178724714      -0.218963763215844       -1.00422725660791     
   1.26659544089307      -8.308189203193435E-002   1.00543122471551     
  0.235691584898902       9.836555891569053E-002 -0.135166328051910     
 -0.248897946494507        1.18071477743628      -0.861868442654136     
 -0.319449479947686       0.229217086566185       0.426449142311961     
 -0.243764621261936       -1.48882744181472       0.594778313331904     
  0.377178803452914        1.59591693532845      -0.387003811016678     
   2.36236700748851       0.727302058631132      -0.366254254466276     
 -0.638643255131505       0.374371413128607       0.845015906854476     
 -0.178661939665211       -1.24932515833733       0.133009509200510     
  -1.20373353004503       0.126424961216431      -0.662600172427088     
 -0.300901883649999        1.19805974152962        1.21519341026131     
 -0.495093562627007       0.229423377454235      -0.421425838242751     
 -0.228214386617038       0.284904060740717      -0.194379947713497     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.54839061861417        3.29094182960696       -15.9281975332174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -39.2989165569339       -13.3605512878743       -10.9401735290426     
**************************************************
     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
--------------------------------------------------
  5.306325251520888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85551836786636       0.277383013261298       0.186168010280519     
  4.822810964152288E-002   7.74716986813553       0.123671385137642     
 -4.136329344541210E-002 -4.505175072652474E-002   7.96158615517581     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.477384483869566        6.14993351962671        6.76700222328296     
   4.27501192544067        5.96438269683029        6.54219221018146     
  0.542685336840847        2.12651846357421        6.56004591552698     
  0.589651790033761        5.96443791599074        2.62201156585426     
   4.42743940612384        2.24830282116905        6.75208135653326     
   4.47837433266821        5.84489836701052        2.47936200381929     
  0.701082603500924        2.09901631172548        2.68582074213874     
   4.50882744982240        1.94826880580895        2.61857378136066     
   2.55253045245988       0.200224841380634       0.612399737642407     
   6.45632843046050       0.397741387277789       0.780578140759975     
   2.52208928497627        4.18966737696461       0.649380476141533     
   6.48401031032719        4.25120419424594       0.682946072100441     
   2.52479559839279       0.208443481621975        4.60107982728155     
   6.34227772963795       0.376784735227354        4.75562467404827     
   2.47000664062334        4.04412599260386        4.68702871036294     
   6.45119613794260        4.16420875575400        4.47299034893655     
   2.18361423480483       0.460761849605525        6.49767787037338     
   2.70064762369099        6.08012751590458       0.646319115113784     
  0.591516323515398        7.47963967868645       0.851073315077081     
   6.72888360296284       0.652177810059766        6.71191850665688     
   6.08277385947388        6.26221105060551       0.353767246372144     
   4.43612346624712       0.739183889309011       0.491400561643580     
   2.70576116045383        3.88254755929673        6.59179231191116     
   2.19170183636099        2.09024459019473       0.755811087108714     
  0.572369871377479        4.30116346018539       0.547251261272315     
   6.04800580404815        3.63572500109642        6.84782898785665     
   6.62238920810232        2.21633120324593        1.07760920876153     
   4.46044609238033        4.00228860985695       0.865568795692164     
   2.68805093164166       8.697109410806289E-002   2.66374183965860     
   2.23463969148830        6.01214596313703        4.98282796392694     
  0.629296440874819       0.209412148445458        4.39539318417637     
   6.29355001153718        7.82078505544093        2.95034247070734     
   6.59363383015387        6.22406383444498        5.03030980090426     
   4.56539949348998        7.87155737092593        5.10794891441452     
   2.44444689615290        4.08635894540477        2.57857830742704     
   2.84302976859069        2.17426417566467        4.42096777400933     
  0.549276717432963        3.61669712714732        4.75228278429769     
   6.57334497940860        4.55525211633785        2.63248435070106     
   6.34463268214417        2.29107510187039        4.47968338254837     
   4.51787465990685        4.49849093023085        4.35302375399415     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.857956917171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.587979954477678       0.215139117862830       -1.16507442793906     
   1.28248106896169       0.152789555596590      -0.385981670272822     
 -0.481421309592014      -0.281257467306641       0.400380306555824     
 -0.125885497939055       0.369296848367357        1.04798324328974     
 -0.640940606534675       -1.72129996152457      -0.928583567414079     
  3.182470191488533E-002  0.936281038107905       0.746801708162657     
 -5.720723673330606E-002 -0.454134286837511      -0.103745997164279     
  0.104119210028862       0.726413691961650       0.183036585231901     
 -0.930691195620040        1.22106739455725       2.611508948098693E-002
 -0.515795122833459      -0.688886935048392      -0.685836359463163     
 -0.462870964484144       -1.82830226816196      -0.133819644449228     
 -0.837660685226863       -1.00027490925751       0.464436190731400     
 -8.586059281162729E-002  4.449679946002780E-002  0.590818197932631     
   1.60172299945515      -0.455261065537113      -0.305430863901644     
  0.907917347865597       0.481941865875282       -1.52607096683864     
 -0.127760742500929       0.522851987800627        2.31931695870989     
  0.634913878607946       -1.03217978771044        1.26328204157889     
  0.777607273992230      -0.103782071645793      -0.935813694627169     
 -0.249938041251760       0.466714669303662       0.393202386955606     
  0.172095013736556      -5.665636184352716E-003  0.504259468059878     
  0.232306701668568      -0.616025019856540       0.468410512855118     
  0.288484607846858      -0.955059534945255       0.689518174087482     
 -0.309245046831498       0.658107677645277       0.870396945531186     
 -1.147727889758843E-002  0.391854265124093       2.642171642271604E-003
 -0.286932769555111       0.160237489495321      -0.812191819095631     
   2.22659846108099        2.40501272702543      -0.801751929287365     
  0.748286946948070        1.23891551211157       0.431273240156080     
  0.271400780765586      -0.268199773544463       0.224010737859185     
  0.511535332352431      -0.178226082319364      -0.912851596471439     
  0.561440133878062      -0.922993951187500      -0.298691266342772     
  -1.14744298368099       0.860588159408475      -0.765821205201425     
 -0.323921648669155      -0.242266849552418       -1.69039839332740     
  0.641970456938829       -1.52732204271050       0.547829236338902     
  -1.42154053280190       0.179074622131200       0.149714623732947     
 -0.889615001256461       0.692229330542174       0.966631564112534     
 -0.487819515392771      -0.263523825150713      -1.300431873689360E-002
 -0.180871595120613       0.457729817275813      -0.610379400545643     
  0.628750071461931       0.250180475997928      -0.286147468477621     
 -0.651811187799901       0.239875168466439      -0.568711661163411     
 -0.829925753000358      -0.253430051894042       0.729317921129703     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8803762261190       -28.4848328933667       -35.7120490484023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.2708387279463       -12.3848500256795       -14.7231301357156     
**************************************************
     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
--------------------------------------------------
  5.306325251520888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82452436560941       0.166475065790514       6.306657651505446E-002
  5.102221344124906E-002   7.91251751524103      -0.215721423861684     
 -4.071143697253803E-002 -4.434176675625254E-002   7.83611714544519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.352862130666689        6.25151966179902        6.31266248883141     
   4.32541109892867        6.14803835522990        6.46723208687037     
  0.570208857972040        2.30355116476720        6.55599154111351     
  0.622353890696315        6.31612767868945        2.41889935569567     
   4.47123024599552        2.24878382998132        6.49248613994069     
   4.58564290485207        6.12789457645758        2.46058771301884     
  0.584863987150916        2.21131506090212        2.77000254607752     
   4.29998002673982        2.25101034571221        2.77521986246773     
   2.50483697732680       0.313108322453313       0.702335224847835     
   6.29822653926073       0.410543627411842       0.621742125487397     
   2.36403992505319        4.18760208098601       0.703735831698689     
   6.48796930752353        4.28878054800211       0.710856553233659     
   2.40114838826603       0.163551492744756        4.68549172895188     
   6.27124554720944       0.214173821760570        4.57315921030894     
   2.43486506595608        4.24287836959441        4.53154411863191     
   6.42456175850238        4.36180663338515        4.54143613592809     
   2.25139721979685       0.353228666153793        6.45785201426188     
   2.96570175369416        6.09943084426235       0.668531915361266     
  0.505017287776964        7.72130214972706       0.523862982541016     
   6.53746193614451       0.704335343253353        6.41756997648101     
   6.18774842214585        6.28791514389317       0.574228548962794     
   4.46519936680542       0.704607491172969       0.482729053976129     
   2.95348559664027        4.12721268605010        6.47185882764685     
   2.08923171396486        2.31270072287063       0.967387570118556     
  0.450122093087332        4.30690315513064      -0.110309980445411     
   5.91402385608822        4.16682578100815        6.73823011997860     
   6.77920374702212        2.43108594762761       0.686931621890314     
   4.30620647509864        3.96616712733409        1.20906548491859     
   2.61589619254734       0.159678460216227        2.68991897897045     
   2.32190216036268        6.11055601456221        4.58288889965315     
  0.364078938063527       0.393643001142759        4.42614910838333     
   6.08717295028744       0.265271466972577        2.60057011756714     
   6.28176571143429        6.31130233641529        4.63009056766675     
   4.30411200741065       0.153065227888192        5.04875800973663     
   1.98644012118197        4.12145717944179        2.60288887359568     
   2.54719927765507        2.24823813105912        4.49860594760561     
  0.408228286705665        4.14915416087703        4.91280909602699     
   6.55020543952773        4.41922056822693        2.67309138037058     
   6.16847238223980        2.23445141742078        4.43093039941716     
   4.29189390245640        4.64375057246858        4.26413576972299     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.185448444776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.103832701207078      -2.443754202724114E-002  0.125642709504020     
  0.224202173570465      -0.455630964918014      -0.465288930865400     
 -0.748375000854153      -0.899163294790762      -0.387882773903750     
 -0.253194439809491      -4.861562375501758E-003  0.117871777249227     
  0.350384606795681      -0.107999103197990       2.436310041220717E-002
 -0.528277093726430       0.438876403023128       0.161429269375821     
  -1.44069503327273      -0.385322803624560       0.216302586660228     
  0.799258681483633       3.199748956391844E-002 -0.371524351713111     
 -0.513414102785262      -0.268158998429400       0.104301420990005     
  0.976264945544756       0.183775391423554       0.964093424928962     
   1.58106133438840      -8.346042362803789E-002 -0.796443043753758     
  -1.32648821667353      -0.542949805244910      -0.295996135711547     
  0.134168336638219       0.582469229172464       -1.57594392479994     
 -0.320031720356134        2.41510226179896       0.307483806299435     
 -7.296478481804528E-002 -0.324519051222418       0.734672702676467     
  -2.02710435936647      -0.529985787085174       0.142968484954173     
 -0.846998191850713      -0.104988071912657        3.13868167061534     
  -1.31244985041503        1.14169551169217      -0.765334094097733     
  0.771631861688631       0.214654237034743       0.129060955633103     
  0.270311852048334       -1.02372258309660        1.96225198055432     
 -0.224687512466983       5.731192192681241E-002 -0.622425898261970     
  -1.03091118439913       3.907671101867254E-002 -0.251535892505157     
  -1.07596627524215      -0.101880941676371       0.566741830039913     
  0.491397662594445       -1.64892405056624       -1.55284449630859     
   1.47206741771803        1.59999365164859        1.58833363836004     
  5.726136873899771E-003  0.400732385250655       -1.83432260130417     
  0.228390305785874      -0.836233322468999       0.577033241732609     
  0.281621670058950      -0.206308709718708      -0.195922970734763     
 -0.195366603701642      -5.095024004291800E-002 -0.163347607224294     
  -1.31628421748220        1.01309763126895       0.160364270354949     
   1.66438218457043       -1.05244503206788      -0.774443365023475     
  8.526020710362998E-002 -0.255542943044185       0.285645227486508     
   1.09543202956825      -0.854102352157639       0.410576140875781     
  0.337109646430774       1.769870926099291E-002 -0.802553512049701     
 -0.540202060285341        1.47733480332389       0.108363958856885     
 -0.111473794273405       7.140495431284766E-002  2.084382234831793E-003
  0.804771343632754      -0.413071424365931      -0.140642065471282     
   1.25640731849784       0.472220352146822      -0.630602731252961     
 -0.516075625841221        1.32926340688382      -0.243515361269052     
   1.47253751615240       -1.30437402655193       4.386568233953991E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0777230604323       -42.3415974822444       -27.4180740678922     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.6604343539732        16.6634068806209       -9.83853072253402     
**************************************************
     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
--------------------------------------------------
  5.306325251520888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90874368285673       0.104619275081501       0.194972217905883     
  5.054041487718425E-002   7.98517252751547      -3.352379940392552E-002
 -4.058770874775952E-002 -4.420700541028404E-002   7.81230199831883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.782839107206902        6.95321029929529       0.129586298872993     
   4.73146032886808        7.12208824084664       0.282570886326559     
  0.752615050605497        2.82009770578689        7.71428517326025     
  0.682432401153712        6.58111250273309        4.04356331957381     
   4.79757691818937        3.10622918822103       0.185242263859785     
   4.74682086638890        6.85194614501502        4.17066994545683     
  0.635835605689540        2.85075753454444        3.79994182402111     
   4.48899137903483        2.70600683140634        4.06409176528065     
   2.64732959391952       0.944595396074335        2.03973456454849     
   6.62532444658083       0.886721097902213        2.23007850841223     
   2.80214275934927        4.93600295167080        2.15809178084473     
   6.73987582214537        4.90488687939439        2.06469361881520     
   2.73277551577094       0.831245553597860        5.93744653250403     
   6.64737848955162       0.730294125457109        6.05392638417668     
   2.76269696711039        5.13471166185894        6.09329848959348     
   6.73913418042107        4.70270619277128        6.11808209414667     
   2.98477317317380       0.657649412720533       0.218399622937958     
   2.35870179674585        6.86907264801736        2.46887874366423     
  0.698620773825312        1.05301982888463        1.60957124370190     
   6.35135086379254        1.04463185675004       0.185223229019569     
   6.85291886718244        6.84747691025092        1.95089097917593     
   4.65493468597271       0.723704458068309        2.45783250589498     
   2.84766969401125        5.47544357500017       0.234457561865486     
   3.13769780956553        3.00912414339290        1.81611410036204     
  0.836331815721682        4.56887953934988        2.02259935543523     
   6.69822093067213        4.49203315672588        7.93472695082422     
   6.51860996883726        2.87803668820017        2.18513183485731     
   4.77001772945109        5.23895409396840        2.07390587599661     
   2.44985539080092        1.32006319060714        4.03277504359785     
   2.97255883056409        6.90799585277632        5.71554475135647     
  0.750793042118523       0.252077499410696        6.09989012294581     
   7.09143279264998       0.707248235753750        4.03584511374153     
   6.26662109237601        6.82234716782771        6.22491245224799     
   4.73882341382972       0.924588062265474        5.71984487466330     
   2.79601187049190        4.63991444089383        3.95017792815347     
   2.55293831133211        2.74246787126275        6.31562862201740     
  0.725317091196779        5.08744493651795        5.92490411585242     
   6.64685436761119        4.99241475842420        4.14947460249657     
   7.20433609095819        2.77063204485175        5.98385360455298     
   4.76695586317887        4.38127960665908        5.94192370942750     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.119668915504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.250859041228681      -0.272031141639816       0.727929024255369     
  0.698227521663434      -0.682224838420764       0.331455166564077     
 -0.348658548662549      -0.392352301775718       0.966111029463381     
 -3.499805423179633E-002  0.705136752802930      -0.316534487090657     
 -0.321378338180438       -1.09138782526452       0.123418889091074     
  0.692130130746997      -0.866868300491781       -1.11755893977779     
 -0.147075577318179      -0.113699927237980      -7.971606792346891E-002
  0.367839434862134        1.13160848129001      -0.401663829525576     
 -2.715231100997788E-002 -0.449439070414214        1.26573520646984     
  0.949845617184699       0.419222600708451       -1.36122240977346     
  0.180888433080234       0.471615345749765       -1.50031106719646     
 -0.778312533828851      -0.669058964257464        1.12786091178205     
 -0.231670594538208       0.334928413980519       0.874776106214857     
   1.00245465932009       0.781681966387481       0.204403730443093     
  0.225946957071863       -2.57761343695943      -0.735322839206226     
  -1.14519742978268        1.43934101672460       -1.59740059692473     
 -0.315086507211308      -5.511593926994076E-003  -1.03171478012311     
  0.533411449307262       0.974617462626921      -0.345873279297161     
  0.486795993009267       0.365041374359948      -1.313569678009049E-002
 -0.166820241156381      -8.952713234071188E-002  8.285184463001029E-002
  0.310858627888933       0.506136893427892      -0.168558870271023     
 -0.169139564983452      -0.640467193075413       0.352010973882831     
 -0.433572740969409      -0.524358669175543       -1.30304524792590     
 -0.473348781169390      -0.733812389257942       0.190071026270463     
 -0.618543053033666       2.953692795029125E-002 -0.271708900405940     
  0.390725062259582       0.727104457549065       0.964579402377772     
 -0.329196601024585       0.294502508202816       0.900773436327592     
  3.242098584005775E-002  8.882100009017621E-002  9.121667756668042E-002
  9.136775752916330E-002 -0.179176860737149      -0.504475037519616     
  0.224709535121051       0.318212635132420       0.171120464206104     
 -0.471210679470211       0.771256123617395       1.714025423471906E-003
 -0.775912205994250      -1.439335222586624E-002   1.05380948745288     
  0.394767065349583      -0.417306143544292      -0.176022355838037     
 -0.881389533512951       0.671762062266836      -0.490838204813748     
 -0.333726632832049      -0.466968869718620        2.09388506131126     
  0.185119993507124       0.189550386746251      -0.233323199224973     
   1.13421590640350      -0.150435031627243       0.345767867614898     
  0.727031000415136       0.190789428708562      -0.363642763674382     
 -0.226575794312310      -0.502376850384281      -0.398833263306799     
 -0.656721564569312       0.433801365994622       0.529498543903720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.9686996287248       -52.1549520594871       -37.1836803832981     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.98129887898635       -1.94957085210984       -22.5917113601117     
**************************************************
     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
--------------------------------------------------
  5.333086333999843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76611039204177      -0.119432302904843       6.608103618124676E-002
  5.140986906639747E-002   7.91906068059181      -0.282854418035218     
 -3.990270710244967E-002 -4.346092063796240E-002   7.68045322224370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.871296028228118        6.40940034089496      -4.376311401406272E-002
   4.71470258722299        6.29389165776522       0.246432842113901     
  0.866362525344643        2.40155550238571       0.127869022088111     
  0.728336019664987        6.25565463781273        3.79534899705074     
   4.83303024879071        2.53456208458556       0.224503357264956     
   4.90021921660204        6.53026288853798        4.20440842059002     
  0.907207890960331        2.23179652232518        4.08728662754550     
   4.66504183431374        2.43513400283997        4.10085333982633     
   2.82148098323252       0.386651106997142        2.28774985163761     
   6.60865908959456       0.370218459199893        1.98291230105302     
   2.65627683656220        4.39258101287104        2.08517283576250     
   6.68863271703899        4.34761880276222        2.09649555875182     
   2.89367535215929       0.160306295263280        6.00720143591553     
   6.58474421999290       0.303347804773821        5.95889717397031     
   2.73406936754500        4.28177156823981        5.94777412712354     
   6.70714824684302        4.25252697119405        5.97394202805952     
   2.52988044258892      -9.858964374134378E-003  0.229401905277122     
   3.09723022017401        6.34468282778859        2.32439481959090     
  0.803135364993835       0.167852258055704        2.40727615862130     
   6.95923612616526       0.484535497803716       0.136609701315849     
   6.47651783474454        6.30275804429997        2.08204668844857     
   4.78551481708284       0.823024801867562        1.95398380055990     
   2.93237391264013        4.61523524586024       0.189932287320093     
   2.37319512011938        2.34552871386438        1.82806912381730     
  0.822478396310077        4.64537134451320        1.61885397524529     
   6.44902878571647        4.43845259511066       0.185120803151936     
   6.96769126475725        2.31337114927505        2.05171589393677     
   4.73732254708555        3.98164805909420        2.36583519290360     
   3.07456515860837       0.746531637540623        4.15824262569870     
   2.73673729303440        6.31144802545786        5.40169217431064     
  0.796039952371035       0.448204156028002        5.54301424028092     
   6.24481528937189       0.346987055829870        4.05889514465659     
   6.77810230631730        6.18401954919673        5.73536264700771     
   4.68967291497782       6.313562009059179E-002   6.35713238265058     
   2.49123006197436        3.95455152481009        3.96444353951646     
   3.00285578769126        2.25108231017382        6.22342217411272     
  0.884606938907817        4.26169274109758        6.00559094982321     
   7.00449973310152        4.18334473245664        4.04736149298383     
   6.54151811000784        2.27828913830574        5.81454071519576     
   4.73343679840245        4.38240520630013        5.70854319549661     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.251155274411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.360052962584632      -0.193021896110793       0.133677572971157     
 -0.491719540575040       8.879575272263991E-002  0.324369472146098     
  0.406186418718850       0.114764178417256       0.114338038750253     
  0.869986455657101       0.212292754943276      -5.988943013768677E-002
 -0.763887420201665      -0.503503519207212       0.290675599895357     
  -1.09813330150248       -2.61741895726895       -2.28699128480925     
  -1.01632659665353       0.143024714023652       -1.20063817596318     
   1.02059807233811       0.455977961481819      -0.156808289581287     
 -0.595517374636365      -7.839407825225771E-002  -1.16546451622772     
   1.29806049894696       0.425949752263262        2.32960110782345     
   1.35633321273213      -0.661782718335752       0.237946537769892     
 -0.206908098598611       -1.23018043044159       0.616746980033398     
  -2.79454427698967        2.74726214942854       0.279203116098354     
   1.42769825047350       0.412065024825452      -9.129432038234374E-002
   1.37578307629254       0.212907857888076       -1.31054070861328     
 -0.334766409067297      -0.260848089664593       -1.56655737882990     
  0.279898279265568       0.188780693074567        1.00824701533160     
  0.205648215004967       1.179645223265970E-002 -0.136642062971404     
  0.296077511844857      -0.450054940733975      -5.587947073601526E-002
 -0.182626882815056      -0.935513629449969       0.399814423950386     
 -0.469676124015454       0.148437630942283      -0.528113503710875     
  -1.31422640041958      -0.433492177452486      -0.839833256745857     
  0.766096563639003       0.284880027530684      -0.468919725837709     
  0.696860175146250       8.917389566429863E-002  0.238656580281181     
 -0.182946471906342       0.348863466894085       0.592494897404599     
 -0.479332768841852      -0.328290739609657      -0.335640322217697     
  0.260697336832545       0.451868123717981      -0.197310313564549     
 -0.259753039952176       0.634462607863026      -0.913554715731396     
 -0.217328743625899      -0.655582862023484       -1.03748452226723     
 -0.777915180408545       -1.26371428161495       0.307443944331509     
  0.144912070149706      -0.467612337628151       0.843520700055167     
  0.717906407257630       0.528995646574160       6.756812876305361E-002
  0.580461628276650        1.00694575787464       0.678458518418228     
   1.05084490249291       2.381716453888775E-002   1.14311313476423     
  0.376924047369933       0.494896724123698       0.305201850743302     
 -0.382006609270386       0.325489934343253       0.683238066864743     
 -0.527959075115584      -7.348003206100261E-002  0.942785516646280     
 -8.847441206409715E-002  0.484904841057496      -0.851315735499514     
 -0.198739846501931       0.122535492491450        1.09499416925672     
 -0.394678171498970       0.196471984085824       0.573763056130001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.4770900862459       -2.19465853139394        13.6413711240283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.9243995279609        28.7051613101194       -1.07039394051836     
**************************************************
     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
--------------------------------------------------
  5.333086333999843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73878250122318      -6.725744082974966E-002  5.278151994864902E-002
  4.960160228571406E-002   7.95470415015874       0.111181232653161     
 -4.106859613628440E-002 -4.473077460187466E-002   7.90486296381286     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02979640021467        5.87194188041803       0.593591505439744     
   4.82760553027668        6.03419161455111       0.834492961585598     
  0.964408795354318        1.77698144494065       0.617963779041544     
   1.04860045025570        5.73869967968256        4.66323701648657     
   4.62605860463434        1.98120310929464       0.763763493777540     
   4.90256196958250        6.00551248883263        4.85648417842572     
  0.901685390021930        1.83377682852068        4.54769082253904     
   4.76861476082926        1.98288787469598        4.89805675256318     
   3.02551435001846        7.84104565300910        2.75979313926817     
   6.81825803578325      -6.215628073841700E-002   2.74551752573884     
   2.94046340140431        3.86455088612437        2.77980383299798     
   6.71978041782076        3.92533726768324        2.77297150962891     
   2.92181246509170        7.68608786589439        6.73261472682115     
   6.83944204573062      -9.171803994373832E-002   6.58718722805425     
   2.85602796688780        3.73981678159774        6.69528568989435     
   6.83585136059893        3.77731692457324        6.78049918191595     
   2.76021729438489        7.70727836093345       0.759799308211314     
   3.43288631139700        5.79577255623895        3.04690397505142     
   1.17500384095436        7.55740979458896        3.11629502978307     
   7.35980699973652        7.81467474621525       0.729791716973057     
   6.30207798056200        6.03915633768309        2.70257127057632     
   4.96659549161874       0.298420492487636        2.22161620826106     
   3.27898778487103        3.97819083018166       0.755601196201147     
   2.52076919471092        1.85292364372527        2.49276022194594     
  0.950771935911142        4.38146337988543        2.62480096169582     
   6.49145603297276        4.16098666455132       0.816958225154165     
   7.51056214557247        1.98210575004920        2.75641130143187     
   4.88083439312770        3.41692582770792        2.87083385823316     
   3.42685448039769        7.84203277303236        4.77809944636218     
   2.85728917653483        5.79649037707932        6.65740454469023     
  0.991614413327759        7.88433263617703        6.29828893593263     
   6.32999429385592       0.174376117242905        4.56190385021420     
   7.02653173678397        5.77211536430858        6.66950151122664     
   4.87572682986264        7.57168529147243        6.90266874094662     
   2.63614291745985        3.63979383337877        4.82680668631608     
   2.89799191104150        1.86113270337125        6.82977246372220     
  0.929178083111859        3.74706798221079        7.11990147523493     
   7.01010404830263        3.86304187930144        4.71407550239858     
   6.70530335582984        1.94561095251471        6.70671072190642     
   4.78483171610956        3.82241460450248        6.66631444834980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.020192434305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.704852222099714      -0.618108621949467       0.619530106266541     
  0.398995583393992       -1.13036294210502       0.199499639974705     
  0.355576003404196       0.700721217163687       0.326232462743183     
  0.158783115425140      -5.561674840989676E-002  4.443027364844727E-002
  0.796373175272446        1.19309805714082      -0.428643747170712     
  0.666034240730305      -0.618424345081934       7.283086550912726E-002
  0.871442287015328       0.250030968530723       0.641580236021694     
  0.190040033824660       0.133780568841533      -0.126737956844849     
  0.450225577540829      -0.222165432799262       0.482072665179612     
  0.188430876572567       0.119992524445136       -1.56453842086997     
 -0.194321278452229       1.314261684695838E-002 -0.674821628659657     
   1.35752456211838       0.204833728606045      -0.607994017477478     
  0.398508894670055        1.31040980088515       -1.06820954642628     
 -0.881091076011739      -0.828987023118771       0.189316692441793     
  0.238358718608061        1.38467525676457        1.19464804700569     
  -1.95428398286660        1.98241565890199      -0.128340854135118     
 -0.341291949218458      -2.698840375791898E-003   1.03389031558362     
 -0.648827852471561       0.196694853421913      -0.578470319614816     
  -1.23398653730614      -0.398874558634211       0.233512450499573     
 -0.771584079341191      -0.328201822359635       0.544247403519569     
  0.753239445179319      -0.653721251724632        1.20726408002728     
 -0.670181716701413      -0.410024449962404       0.544214423066413     
 -0.940973981398027       0.435448603194298        1.20811335739371     
  0.751861379592075       0.395768030123198       0.363371532447520     
  0.657372614199419       0.449581025560805      -0.482945957659650     
  0.415323507146982      -0.777123591139219       0.138743603973979     
  -2.42561661418994      -0.847668291637085       -1.26494385655106     
 -0.615546645585917      -0.322002501441054       0.841854755204968     
 -0.775646315251119       0.946962140754740      -0.573335936384846     
 -0.522333930591265      -9.110844865997775E-002 -0.470045045299555     
  0.736555219747078       0.141746111451768      -0.110778268286779     
  0.946899932276190      -0.478117174583367       0.947677355727889     
 -2.740708146727495E-002  0.725641134650329      -0.473853795682841     
  0.533814295868614       0.724942830027198       0.494277663219592     
  8.804384378449354E-002 -1.724980807353917E-002  -1.44457985970098     
  0.309393416973295       -1.58064179716974      -0.169240076695630     
   1.20004416949307       7.899510289146551E-002 -0.193460332828414     
 -0.103185808280208      -8.756971067633616E-002  0.444800927521575     
 -0.265146496752403       -2.00379566015381      -3.187773005411628E-002
  0.612312161802897       8.808693636135916E-002  -1.38465253314161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.94798000193266       -38.9335584440865       -33.6790159712966     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.49257096595323       -8.49698132013255        7.01658200482987     
**************************************************
     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
--------------------------------------------------
  5.333086333999843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84605256565237      -0.218658225732911      -3.039170414977851E-003
  4.870343123713290E-002   7.85209469999337       0.159818008130912     
 -4.067093560558838E-002 -4.429765379332358E-002   7.82832146260233     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.728233651026090        5.54715863664164        1.65690021725231     
   4.64569831711760        5.56646900866260        1.49984033406132     
  0.956626064889320        1.44244443435755        1.42362619940382     
   1.22642860785890        5.47531525927326        5.43786930130875     
   4.87636675243336        1.49563171522459        1.08346313869937     
   4.93046969516735        5.10274519925290        5.42969235829567     
  0.892452174420387        1.39366263140089        5.35153212143476     
   4.69417756455392        1.23117792556046        5.21668031184233     
   2.74744160885546        7.41462702574118        3.58347404630031     
   6.64299471299760        7.35334276671335        3.39169077408116     
   2.82017668519837        3.51998444316706        3.48031715305783     
   6.73298101901114        3.25723052158678        3.44333528016544     
   2.78783172959431        7.26858653021983        7.52651560364528     
   6.85216039738024        7.20079626685854        7.35590117669501     
   2.95756505576363        3.54301807085339        7.38592254049538     
   6.79579698895207        3.29931867272305        7.26219152282648     
   2.56127885797067        7.07961968992260        1.65568952111798     
   2.91526830806820        5.50872889575750        3.87222788513809     
  0.763667439179190        7.01763713270757        3.58413340470466     
   7.11623199285820        7.43384266160410        1.39418768033364     
   6.48033801126350        5.26622305104957        3.20859962086359     
   4.75435301996860        7.65177682634438        3.08090221736987     
   2.86687041674876        4.18693456630764        1.52614134163011     
   2.50774329857571        1.46486549008588        3.17771857145768     
  0.843713187105475        3.55951659646278        3.17329430226335     
   6.80777219400628        2.93190920916991        1.33121766593723     
   7.06517117810143        1.34140534800134        3.60003823552216     
   4.73087934803388        3.23340281245129        3.29249655999073     
   2.84103458875902        7.71438469679980        5.44103414661937     
   2.97380333064902        5.42454213816660        7.09773371501503     
  0.903983912393162        7.14939969519121        7.20946565339442     
   6.30183049270043        7.23309914320938        5.32621232610614     
   6.40435166388286        5.33393070469857        7.76098173584856     
   4.77348766123541        7.50224441029706        7.65880333006479     
   2.88754786942935        3.30503521611895        5.35237799156081     
   2.68380946233722        1.37576330875932        7.31298717361971     
  0.903759068835510        3.59575053938180        7.49904060417716     
   6.97006274420090        3.60842803737656        5.37271480828329     
   6.91092187826953        1.30668969272283        6.72188871517920     
   4.78272252047940        3.18637648736777        7.07055910492442     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.565570395513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.563809832459778       -1.22890245188950      -0.550819001565875     
  0.811588685069891       0.406942966804186       0.794672111766660     
 -0.569326618628872        1.43190146768626       1.514681919597571E-002
  -1.42367646151225       -1.03968052229109       3.467199338600859E-002
 -0.170937205752531       1.004697921868909E-002   1.39548712804211     
  0.493021574317103       0.428873759317283      -0.478450385821075     
  0.426947324882721        1.01114449690644      -0.256184859212078     
  0.636249955182572       0.587771607470754       2.485175755380703E-002
  0.531795826546918      -0.309521226442941       -2.20876085697457     
  0.952329354103141       -1.00473508592530       0.665253205067452     
 -0.205880607458904      -9.873243189086894E-002  -1.81787334201742     
  0.664876776335713       0.626985260892870       -1.16644964730624     
  0.506825054295349        1.24365629306694      -0.847498065179548     
  -1.64624157901612       2.325700512034253E-002 -0.544374010721839     
  -2.54231823651608      -0.625180800063021       0.132954927055572     
  0.941079486419610       0.189715503484944       0.144949966096041     
  1.946488291060966E-002  0.746220663382871      -0.885990884504815     
   1.18499759163317      -0.428219678961683       6.102123875790275E-002
  5.679274078666669E-003  0.991104427242954       0.887050493677395     
 -0.196817980575367       0.867592734832424       0.944561871952653     
 -0.470804852126109       0.288488007377848       1.094727911555597E-002
  1.750113515975918E-002  0.129926333545135       0.148322456550450     
  7.294436824082451E-002  -2.12573420815040      -0.526037438324263     
  0.282900622829230       0.250019670499956      -1.252975407001355E-002
  0.559367899873564       0.707951283781014       0.885912897394466     
 -0.778275427067099      -0.296701784390520       5.627936989432084E-002
 -0.687863243180579      -0.160669265164342      -0.567192586957611     
  0.290246533671903      -0.394397615824518       0.983503735649048     
  0.199449952973961      -0.688306802179518       0.841622839393245     
   1.03629953351041      -1.544130320666131E-002 -0.344440815094530     
 -0.468394389478038       2.822922912702387E-002 -0.121085844007537     
 -9.310959412403830E-002  -1.31480675413365       0.476902091479401     
  0.562958952480052      -0.659320372259851       -1.05799436997017     
  0.112972745177916      -0.247221406285405      -0.165359416556638     
 -0.666291024121804      -0.570253411861202       0.429647528740613     
 -5.306067134640564E-002  0.591466384210219        1.46031605018554     
  0.624652868699497       5.007839502780918E-002 -0.595091737579831     
 -0.591489043885263       0.506663433038577      -0.216521241716046     
 -0.518378211901551       0.149284307781276        1.40075068929860     
  0.704934167440078      -5.455427885640221E-002  0.567491013238590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1752818350866       -16.2939427219267       -12.7939542273163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.0698309270272       -4.95487704988627        2.66040970559667     
**************************************************
     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
--------------------------------------------------
  5.333086333999843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91534706913067      -0.108415545527088      -0.212980894999058     
  4.979130150558687E-002   7.79545568680633      -0.120263639324678     
 -4.096010062374749E-002 -4.461260430214801E-002   7.88397980151589     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.541923396509134        5.36437100899583        1.54554122953827     
   4.75088549972816        5.59403609381810        1.20347408713089     
  0.838969806356861        1.56003806242376        1.32590098835993     
   1.13938280631297        5.38786381169369        5.25999531459367     
   4.98056936341274        1.57647188379867        1.14375675081232     
   5.04099666473857        5.08758015527126        5.04910695886031     
  0.750774750923640        1.58213489224088        5.37043607500572     
   4.78646596591705        1.30707607196399        5.24459189563036     
   2.93063864329868        7.47848871280276        3.02673360038821     
   6.81738922279107        7.27521096502462        3.10638348539286     
   2.92035958706933        3.41201308968474        3.08399869701243     
   6.78074298314952        3.35293450673062        3.08057047031835     
   2.81233925353069        7.51820713970596        6.98252927074515     
   6.73893728964812        7.21820565130047        6.97994960682489     
   2.72660161816883        3.45361853167760        7.14725461549817     
   6.78156681386613        3.46387016913887        7.04195811948675     
   2.53265754588636        7.05306626023991        1.10474903682882     
   3.39212168919684        5.38621284458417        3.17296829953285     
  0.962864127292306        7.26068096797145        3.49478800817510     
   6.87118322071438        7.44163118416118        1.07980190726075     
   6.49325639194044        5.33470739104013        2.77538398912617     
   4.89676152529043        7.63587743719569        2.94941281784393     
   3.01363638503263        3.62224840850384        1.24278467282698     
   2.41426914648822        1.56670284868918        3.08413704650667     
  0.843150144325265        4.14595489643291        3.23414570947161     
   6.88762730176388        3.33117424368527        1.18732041518255     
   7.23150416964682        1.44598641091187        3.45410635633524     
   4.87103597528548        2.93234866792747        3.47130271113883     
   2.94087483060403      -5.691229231120414E-002   5.24910811060410     
   3.10221433818363        5.39466607403060        6.67394995511352     
  0.820318219259167        7.51800530417694        6.81840188801902     
   6.52100766433776        7.04925264926786        4.98128116752133     
   6.69775990309362        5.38093371766551        7.19783988776470     
   4.76297813793335        7.54091895384364        7.31362854741054     
   2.57141010358398        3.12875571498064        5.20919167123177     
   2.67200395310342        1.54992193531176        7.56910508260157     
  0.724642440489601        3.74526608115544        7.27790486814300     
   6.92070877358674        3.60590217286752        5.04482704290981     
   6.89165783326414        1.43632001642704        6.95353402731313     
   4.80212718639716        3.16412705366734        7.09810134565551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.613965288328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.22979725365358        2.24799691009153       -2.38128667677929     
  -1.14181152372869       0.196443054395678       -1.01857764860305     
  9.820226920938409E-002 -0.980131804245594      -0.515131188767725     
 -0.168566293959752       0.633697689715977       0.278269859657583     
 -0.543394613439531       7.720064542412805E-002  6.286925498062981E-002
 -0.850133258648480       0.658122368945208       0.168883365571280     
  0.896395556292305      -0.656642391763210       8.796589644905865E-002
  0.434169779765506       0.472662135197358      -0.106279920550694     
  -1.25101531913856      -0.901078780198052        1.00502949823333     
  0.928452302306375       0.996668399468075      -0.274841232865230     
 -0.343586832330823       0.875842581028326        1.42853995805628     
  0.657488229510196       0.343608182690242        1.34301754516808     
 -0.508949874891861       -2.30039158492636        1.39007744524569     
  0.744871493630651        1.01389526646596      -0.192743422449423     
  0.871143773963091       0.212308270266819       0.175023955761069     
 -0.507588654845838      -0.745352958252914      -8.577932123644109E-002
  0.560205983821883       0.743854788000759       0.230317953750428     
 -0.283594037718292      -0.135475947541117        1.20043408532030     
 -0.846509161802664       -1.14475171028676      -0.443938878279223     
  0.666867053582129       0.453993851784681       0.609840333614912     
 -0.617192374365988      -0.158134152332002       0.787470729901803     
 -0.494917757289890       0.564190199985892      -0.776079296515351     
  3.479289627804536E-002  0.292957468935359      -0.278593330783662     
  0.537951343059319      -0.191040343366005      -0.645008507395722     
  0.540661842724504       -2.21876300250534        1.08788231174349     
 -0.696600929813839       -1.33913935406746      -0.524214817452253     
  -1.12177679027314       0.242519361565694       -1.74006496281862     
 -0.273074822001973       0.413619783727704      -0.743345949750407     
  0.327464380138646      -0.283550833129809      -0.975779678061051     
 -0.193061710748711       0.120148705136791      -1.372533577062014E-002
  0.109291786036530      -0.759919242233193       9.565280255514519E-002
 -0.217621294816931       1.100183252053734E-002  0.547751871905645     
 -0.703997895314807      -0.468994183584639       0.188925440854721     
  0.389189038656378       2.874610744981783E-002 -5.224724266599483E-002
  0.737990276724804       0.696930364924183      -0.211008327591130     
 -0.364843545266231       0.324006095298021       0.272686453815000     
   2.01676675648343      -0.392943145021454       0.186844454919159     
  3.349688244566248E-002  0.241573806288435       4.797216493042227E-002
 -0.527174123391124       0.423147009647679       0.221668503732088     
 -0.143613637494467       0.409249301116403      -0.445366059856552     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1549726454486       -15.9606681529904       -18.1577810964615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.35760761431838        9.85810371044564        30.8295350159972     
**************************************************
     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
--------------------------------------------------
  5.333086333999843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91452399164682       0.111111981387046       6.739956204567001E-003
  4.799805628885633E-002   7.73097441260927       0.148459532077519     
 -4.019853136619745E-002 -4.378312421188588E-002   7.73739332945363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88414843781598        4.77613960427414        1.05130220599609     
   3.92159715420776        5.16616663209247        1.11917554384807     
   7.85278460303954        1.08370730568834       0.832359492452736     
  0.193243777454869        5.08732148357704        5.07774835184823     
   3.93878040159610        1.09521527245124        1.12116272173490     
   4.10135849942236        5.00477437133610        4.99205188668574     
   7.83866674355097        1.23754872724299        4.96565842135402     
   3.72077832690949        1.01534714608471        4.87884294532067     
   2.02981138213473        6.97094263262345        2.99256188451308     
   6.04656838813236        6.96817067622406        2.99401106800213     
   2.03094597662801        3.09227921759711        2.91901590323594     
   6.01198114060152        2.95938181580386        2.94860276970764     
   1.99890514087123        6.83007067440184        7.01039490744132     
   5.90294694368194        6.98570780629302        6.87923165829364     
   2.00505798696649        3.05264321642929        6.72197367489564     
   5.82896055726545        3.07493842186265        6.75040997020237     
   1.81387808835485        6.87735401046848        1.09812093574803     
   1.56223738938401        4.99897504671199        2.89284557162610     
  0.109973336854284        7.11308572653087        3.21657254167964     
   6.09537649608415        7.27949636780237        1.04967294704307     
   6.16618256254535        5.20121532418527        2.61596608124783     
   4.03434826213882        6.81482680305131        2.85829130101618     
   2.39323778825182        3.26665304695227       0.921192301919153     
   2.43434366612135        1.19031418483440        2.89506270877143     
   7.89047259471028        2.49054906424779        2.62359961449678     
   5.72654841769210        2.71329270755018       0.887907127920046     
   5.65655353224668        1.20447410379592        3.40790944340838     
   4.12488281628417        3.45057049085375        3.20549813048626     
   2.24158683768812        6.93613256216870        4.99707100974403     
   2.17995026514272        4.97436075520549        7.17750630848430     
  0.116794227064659        6.71630580302890        6.79403447244647     
   5.86737775105082        6.67166807878874        4.90023118666566     
   5.53473136562724        4.98633307600982        6.97079893156232     
   3.86514994872240        7.18542111504062        7.09562926872277     
   1.84819343840437        3.07092512089426        4.79408874102001     
   1.72798194716292        1.13090890752883        6.69930817063503     
  4.520045378051432E-002   3.00488931138617        7.08190857127436     
   6.40833790635087        3.34080722627491        4.83924172820918     
   6.16589618252667        1.24340428191626        6.50661503822390     
   3.94481455374990        2.81384878317294        6.32252534638987     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.897709304736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.620794703291098        1.02761658664825       0.366978140420850     
  0.495697032119019      -0.899329749173229       0.300748577282601     
  0.277921765497719      -0.285172830383033      -0.107730196962141     
 -0.341861123619717      -0.215663539227706       -1.28308258200553     
  0.373953947686936       0.681215222472512      -0.832328250626193     
  4.402192986899632E-002 -0.388703848947678      -0.403807332696013     
  0.351041015996900       0.145071584479970       -1.44473054896845     
   1.12550499774400       0.404181962343671       0.122348141368667     
 -0.522031177041166      -0.432709625535035       0.725151858144827     
 -1.515221436703713E-002   1.68374695674756       0.579247188604370     
  0.334692446100281      -0.160903694388188      -0.526206598899433     
 -0.276755950106624        1.96251990081731      -0.403609108384365     
  0.387338702527921        1.50040668773156       -1.79358744375645     
  2.186387052049553E-002 -0.129426945590211      -0.217019569337205     
  0.337173611094411       2.895898345123876E-002   1.39300745374694     
  0.846104103137140      -0.350388196270328      -0.275563453524100     
 -0.145839003679258       0.598585484478719        1.13023606029550     
  0.291257753512782      -0.555203195852443       0.461420110896881     
 -0.662127044156334       0.560527201930829       0.248558913254982     
 -0.123606343643292      -4.700416688642235E-002 -0.222631561901926     
  0.383839771851681       -2.39575660998851      -0.292791253023816     
 -0.195694588991183      -0.428601953938421       4.737015174325120E-002
 -0.235015568816146       -1.86611428986750        1.36304362448216     
 -0.647535362566934      -2.726112039297186E-002 -0.237440959555796     
  0.460850816143051        1.71509834768741       0.465625670450694     
 -0.157644699314865       0.565219832389439        1.39876605167527     
 -2.439999251145072E-002  -1.50660224642099      -0.653599352436098     
 -0.884170151761338       0.136570022923158      -0.299643640118547     
 -0.412286833673270       -1.21222157511788      -0.405668374954068     
 -0.241427550646234      -7.861070048700536E-002  -2.38885447907050     
  -1.86087967295661      -0.444837615948236      -0.116838327448971     
  0.100065767526150      -0.206645359477357        1.38211083794702     
  0.528580737378201       0.460242246428021       0.603604917626058     
   1.71141338646280      -9.453982404215900E-003  0.231166629799709     
  -1.03956845334110       0.278814548847470       0.331055549890456     
  0.167692670521157      -0.654910988363407       0.291142977117950     
 -0.291829413311300       0.960759674035841      -0.343646330841727     
 -0.264365616630360       0.623153216273750       8.768870171217474E-002
 -0.470327067114437       -1.65024603038941       9.600749630880798E-002
 -3.676654731269087E-002  0.607976331219963       0.606619045286363     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.52001411985833        24.0056981440213        24.0576411086420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2339341487711        2.14952667489504       -1.97028241770500     
**************************************************
     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
--------------------------------------------------
  5.361672218126387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72937984636037      -0.118763122293444      -0.161271782737430     
  5.008587204147840E-002   7.98210302960423       5.081918328433531E-002
 -4.112379333309695E-002 -4.479089385584861E-002   7.91548729286120     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87000396607082        7.40705045855460        7.44093903538325     
   2.97127643250625        7.07958250596980        7.55779631473835     
   6.81696396431358        3.26004027158420        7.30212664513024     
   6.79555133110318        7.22844932224278        3.57916464319355     
   3.06185158951092        3.20517208710525        7.56687330383619     
   3.05453269123626        7.35588385627409        3.72794089838949     
   7.00593069913650        3.36148667343742        3.32432550303041     
   3.19605720031798        3.15461142055000        3.63318275867987     
   1.25543799601666        1.34258415969005        1.58128063332858     
   5.02510255140640        1.27495982374534        1.48835317258304     
   1.16292511845220        5.40710298294940        1.57715856016427     
   4.95270134708272        5.25732888112675        1.53248469444837     
   1.09717306550604        1.36529703580480        5.53635412581964     
   5.01598298178896        1.16721398539100        5.53285623603630     
   1.24209138961114        5.32930135360469        5.63608443358717     
   4.99495486936545        5.31658920482346        5.52684175884661     
  0.922348423215942        1.71965988349605        7.45778415258762     
  0.765658727692880        7.29076780664975        1.51879024379026     
   7.02890242281156        1.70612350179557        1.61806640422251     
   5.31271076054696        1.42269416099953        7.48542238234271     
   5.45985706562787        7.35312133143228        1.31453612280622     
   3.02268456024170       0.815723506947296        1.33154046422529     
   1.54691021758554        4.99220186510963        7.60887786143164     
   1.73094800079599        3.23284705908009        1.77090642946722     
   6.94975291440364        4.83177864806980        1.39607112024214     
   4.74865969581896        5.14288715349363        7.41801085430879     
   4.40181783830394        3.41204196556362        1.61285551320033     
   2.97665488624642        5.76321155495408        1.81587485797148     
   1.54536793545976        1.31549432259552        3.53260997438900     
   1.50615425118639        7.28013528528644        5.61393342852152     
   6.85306270529026       0.853686985578009        5.42110963302483     
   5.02599814402370       0.872700731288880        3.37648929555959     
   4.89196645472685        7.20865289395092        5.71118735825462     
   3.06556623387385        1.46421164489210        5.60881509409867     
   1.05155628793521        5.77961733633321        3.50815095784203     
  0.815102701103983        3.38594902470724        5.42858499334789     
   7.08394868157087        5.62678893701514        5.83867828379890     
   5.23386176071855        5.64967627805830        3.63700270536529     
   5.37843830136258        3.09407438078198        5.23365266420394     
   3.15572977298638        5.11953293733369        5.13770317019411     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.518598371396     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.740174736956807      -0.456644579603669       0.537501522719952     
  0.887867172691787       0.326170719158721       0.578974759055193     
   1.27171981684866       0.298364632548512      -0.128266944295837     
   2.14428494491727       0.346137385223828      -0.857487366673176     
 -0.831279707143182      -0.534465852854240       0.217626618121566     
 -0.300157359578016      -0.778892496649966      -0.604706454472736     
  0.551730258775569      -0.193275098082301       0.307970232579432     
 -0.773630571241781       0.373954711021514      -0.120224174977292     
  -1.46130867322938       0.196311902267756      -8.846561242171057E-002
 -5.964355587914915E-002 -0.496416990802187       0.162953441901872     
  0.109666411017110      -0.587411794945433        1.02041438881779     
  0.219606215575429        1.50721721157311      -1.343764382612955E-002
  0.223788163607991       7.038200597046478E-002  0.237540104298002     
 -0.438024479683772       0.569591689708106      -0.890370916168349     
 -0.785445658280786       7.226767327451862E-002  -1.46221017989617     
   1.02998058439700      -0.630717309310947      -0.270428471227029     
  0.325045881838630      -0.900670924288915       0.371779084913486     
  4.512094691828895E-002   1.12577921686653       -1.01060071135674     
 -0.366532650210584       0.123943746751597       0.370685974329737     
  -1.04779389230356       0.377969614243628      -0.136863888476887     
 -0.567004892510474       -1.07976417325213       6.545903659202790E-002
   1.42599078124269       0.313120869660713      -0.297339316934579     
 -0.252314921503224       0.719558337241364      -0.888002507123194     
 -0.811861923486645       0.632494101915988      -7.854112597341673E-003
 -0.406822375644227      -0.122742497747236      -0.339597016228403     
 -0.247999930874192      -0.612754779480536        1.08220400771486     
   1.74078440686523      -0.988596913593467       0.477934478235442     
   1.83981069936468       6.331886229448513E-002 -0.590641839170474     
 -0.823846343538640      -0.163284634993396       0.481087045407466     
  8.856646016093337E-004  0.518517938661433        1.13046337183179     
   1.42529409059679       0.462544879112443      -0.825158027877469     
  -1.07848636900179        1.42862171801448       0.756058526935890     
 -0.959929837340124       0.828439908899284       0.563801846027530     
  0.463243233643603       0.392677812053285       0.314330588033904     
  -1.08352711330041       -1.07619585719002        1.22386432308566     
  0.106385497672094      -2.262328832727422E-002 -0.582967693570051     
 -0.869583360380334      -0.912515065514076      -0.300416444413878     
 -0.405979541710904       -1.77743926468882       -1.23736762523001     
 -0.430185360678289        1.14455018255355      -0.205220577294635     
 -0.554113504148131      -0.558467569756117       0.952967294547720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8812386616453       -30.8122966034862       -30.3218190115896     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.99162324758971       -3.43769374430618        16.2334161015833     
**************************************************
     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
--------------------------------------------------
  5.361672218126387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83379725630480       2.912174533881245E-002 -5.083764699608777E-002
  4.899816726055670E-002   7.73057353895966      -4.586303894952071E-002
 -4.092866733983493E-002 -4.457836804090638E-002   7.87792953859269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70712149866908        6.34862346353056        6.85878742971815     
   2.86598557329414        6.54062744465839        6.84935114729305     
   6.64617460951791        2.58561881280601        7.08874086913147     
   6.60922212754955        6.24512773743578        3.10491758634241     
   2.52152144375491        2.48628026800606        7.35868542276508     
   2.90991580663479        6.43786611687813        3.16320431710876     
   6.43839249433168        2.47661091596442        3.02116894044846     
   2.53563964501030        2.75274064666279        3.14716395870160     
  0.608965723105279       0.495132347101864        1.20918583259340     
   4.71618356599360       0.612961124778178        1.01328130613552     
  0.641721620288037        4.45806900017559        1.15697841165907     
   4.55162566305883        4.57693107452883        1.08411499209711     
  0.776714011277594       0.698050808566456        5.16034641351877     
   4.51884978123139       0.743349455879446        5.16614067239581     
  0.658306524864056        4.46081567349380        5.10291069561382     
   4.47734720535195        4.33513653526357        5.23922097936918     
  0.986559582758558       0.287455585226232        7.08575272723801     
  0.812427115248571        6.41266058155023        1.69335501760769     
   6.59771003923257       0.166510705938942       0.970724398885815     
   4.25421271534952       0.855441198475140        7.13176524936683     
   4.17526965179498        6.49760654300321       0.920867432322843     
   2.82343038998778        1.01896005665231        1.36362946394699     
   1.13727853761846        4.51484090691136        7.02849740896947     
  0.501164330793562        2.48737911840384       0.843800846674207     
   6.49764223636339        4.75132711643993       0.828236781334253     
   4.35629064201069        4.20815947423649        7.05075688140034     
   4.80151832888410        2.62322849737220        1.40918491202526     
   2.32576048449014        4.39967611338687        1.38371467254745     
  0.539022893462813        1.00450783706323        3.16998630529070     
  0.397338200263396        6.45431453457229        4.96294356918343     
   6.38615424632461       0.900810899122387        5.44255977735130     
   5.03732243705752       0.380470208469545        3.07646930802783     
   4.75373611997110        6.30685324163237        5.55867692660999     
   2.62711560741272       0.531619363459718        5.00304099204321     
  0.243985800737277        4.14238059524634        3.12460427233707     
  0.863299016346995        2.49842309650086        5.54899489567520     
   6.51541990557199        4.25731354989672        5.35011016370670     
   4.69854072057984        4.68773574428602        3.00157690111855     
   4.38456160017070        2.51304573207147        4.67593107519700     
   2.63254380722713        4.67545323048415        4.76430439402450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.606198704176     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.442677439096364       0.251702543227752       0.378332220619637     
  -1.58105207176095       -1.17812407587602        1.02952690538607     
 -0.885506167249161       0.172075539493478      -0.243184366733641     
  0.521944145422565       0.734500174529268      -0.846660339134790     
 -8.553246224917056E-002  0.177043428286147      -0.161348482497436     
 -0.695797670502864       0.978363797080299       -1.33531680243914     
 -0.282436600553907      -0.443562239551141       0.952536482390404     
 -0.256051715346161       -1.20808806250816      -0.194648056650206     
   1.23173303880106       0.647485774195549       0.252760681045222     
  -1.05046721118639       0.456452829434192        2.93232186695524     
  -2.99301983914126       0.911932425069634      -0.289911653182008     
  5.710796021842206E-003 -0.557458258220852      -0.475868590946540     
  -1.82113490651855      -0.840971498869056      -0.663379668755276     
   1.04225244746128       -1.30531602447370      -0.829597788845502     
  0.159852722682178      -0.476317494979774       0.868208216764085     
   1.12878806278107       0.714262780289049       -1.57584260014498     
 -0.697388889820714       3.933721615713497E-002   1.15256767207712     
  0.307004321444229      -0.465587282680218       0.214740689684726     
 -0.191699229996975       0.602541642532033      -0.770467899526629     
  0.768692307526646       0.578784984921765       -1.57310706192581     
  0.408563870392866       -1.00732082267803       0.321905008085232     
  -1.27083850090528      -0.579534230205439       0.726088144928380     
  -1.17588317739546        1.30814523375599      -0.200450228691570     
 -0.299036035838657       0.196978602285351       0.427133106633029     
  0.625003086898636      -8.973783250253489E-003 -0.174188807798836     
 -0.440866018743254      -0.519503138293033        1.04251077048346     
  0.310617081341043      -0.133276759446279      -0.870219212700648     
   4.82028153397646      -0.571226728640266       0.994207004458174     
  0.208765864176404      -5.650086255611485E-002  9.685946827891677E-002
  0.406996892385427      -0.503728890882143      -0.299289341868144     
   1.11552506611165      -0.425843374952939      -7.336885093841168E-002
 -0.836456472243030      -0.597638944898119       0.654300124760461     
  8.249091678347359E-002  0.880240091675424       -1.50902980025418     
  0.614475890422472      -0.713590100505863      -0.896812970452644     
  0.776172039539024       0.316985449398792       0.688279755251451     
  9.161876198936990E-002  0.696193512860620      -0.721546873437545     
  3.199528365995381E-002  0.112235598754634      -0.195163187771709     
  2.550115416342136E-002  0.593668842611324       0.743720296037606     
 -0.114871679333388       0.935336926754105       0.449760435935475     
 -0.456892417263021       0.303271111120436      -3.503759072232765E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.9364732598874        27.5692976181207        9.78362018677809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1593492803986        5.68065468110497        13.1095192348305     
**************************************************
     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
--------------------------------------------------
  5.361672218126387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83149977090796      -7.399398367675715E-002 -0.130529165635709     
  4.957715892786842E-002   7.83578087543927      -2.946345840112664E-002
 -4.073291496358362E-002 -4.436515998797578E-002   7.84025121854746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61744749869412        6.42286397661361        6.74710470118528     
   2.77104534412605        6.54014418627116        7.01222678836223     
   6.53201088791598        2.66877561084089        6.90143135270701     
   6.72632752940837        6.27168723449783        2.94510342932256     
   2.46609093322355        2.50541666265731        7.28632089319184     
   2.94555482829863        6.41237929517882        3.13686036597483     
   6.50750320150125        2.28962467207247        2.93280733782571     
   2.56666594094988        2.60882886396504        3.13187713860711     
  0.668606064942630       0.516856603564693        1.29187682767030     
   4.64325342623406       0.578142791819572        1.17880917468237     
  0.640527132860491        4.50393866149041        1.21670246689239     
   4.73376494115229        4.40952970656387        1.01994631230851     
  0.769369981194481       0.646090037889987        5.14791223605656     
   4.64795207885783       0.454491116626594        5.02013074424422     
  0.695763651363953        4.59489019236711        5.07872936271604     
   4.55454468373785        4.44699306291444        5.01914962990335     
  0.867563984865213       0.329745068783188        7.22412719575955     
   1.04943078156946        6.39887507009369        1.56244929662094     
   6.54433065079095       0.292725962602258       0.978578606017025     
   4.30336302272569       0.776032205869441        6.99445879317379     
   4.59489953243683        6.41366049822262       0.783064895353287     
   2.51493999245358       0.776076319500077        1.43367148236764     
  0.657081474960188        4.85522632973307        7.12029652979208     
  0.314023170883708        2.55156012196215        1.00645075317890     
   6.68300390602462        4.88112209565015       0.830953891639728     
   4.29113262215861        3.98267574305242        7.00387422243759     
   4.83144226945315        2.42916087176632        1.18716365364007     
   2.99047362257864        4.12331903814529        1.45913229293628     
  0.605441549121832        1.03138263956561        3.17348415069117     
  0.555994072620942        6.57595497801136        4.79310650856658     
   6.70919046350073       0.759959563374194        5.27088270582660     
   4.83918752588120       0.213632599504425        3.12338523088857     
   4.63886046432812        6.41474829215057        5.20494504940630     
   2.56097069747222       0.130105322923952        4.78677253021207     
  0.481061558805965        4.18988782482628        3.18094575641256     
   1.02519633814112        2.71050313352930        5.26016180871252     
   6.52621069306336        4.45984506056120        5.36712424115655     
   5.01249883400428        4.81031947796175        3.13615014057673     
   4.52460807983696        2.53966359789386        4.64869079795684     
   2.61839493211261        4.73919756382748        4.80771537511858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.922563252592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661879444019359       0.698868944147139        1.08673374812615     
 -0.468476710299030      -9.897177898669943E-002 -9.039455132910497E-002
 -0.358351697016582       -1.12236830638220      -0.107287232015687     
  0.451420872517380       0.723470164910270      -0.697683909826107     
  0.264137199862179      -0.414905151883214      -0.169809413305722     
 -0.665742642758379      -0.171186980316498      -0.961876713019989     
  0.197786090500081       0.407041182228651       0.715357906944004     
 -0.319817423767818      -0.831413768280851        1.18639367033193     
 -0.652094303029323       0.303979795834179      -0.133802400586369     
 -0.212647559318200       -1.33212897461549       -1.25925871847005     
  0.582563292890947       0.624924846522474       0.289373080604753     
  0.754159477740325       0.983380409513328       0.459370734912151     
 -0.306044071425535      -9.922494575656754E-002 -0.529026321056349     
 -0.643391726373057        1.73721880681667       0.381954426320756     
  1.301928649470997E-002 -6.635202935482638E-002  0.360278165723259     
  0.456735157808932      -0.330482429150212       0.254951130644197     
  0.310668014480942      -0.145101549980979       -1.24192429859171     
  9.851830444310712E-002  2.485547311765766E-002  0.112180626137911     
  0.411389748882573      -3.146967214945167E-002  0.223536482076957     
 -0.225709418170660      -0.179738886394721      -0.460244853871702     
  -1.11976385902326       0.122893097859646      -0.111631136341759     
   2.26900029167628       0.300531020364954      -0.141263107862632     
   1.56693004771301      -0.361202005266907      -0.658047025651924     
  0.540865382872257       0.549437080661862      -0.573853691575031     
  -1.13364968213426      -0.736136492127689       0.109934581776591     
  0.614705482030617        1.03678011023172      -0.387416845590741     
  0.895020306152304       0.746630217483202       0.752009560138726     
  -3.08370204967193       0.433274344818443      -0.216133948723133     
 -0.644377391248622      -0.387766088794590       0.428688078010339     
 -0.568078185269745      -0.971260948742266       0.576728929560918     
  -1.45242499612753       0.191327656112645      -7.296695276016441E-002
  0.195480148322100       0.304362430703770      -0.356916365730343     
  0.811109011346629      -0.347617337405287       0.964360573229817     
   1.42026748481322        1.50502202321762        1.17405713221362     
 -0.212205015734861       0.129733648109457      -0.653132395334295     
 -0.155459024718640       -1.41120990839563        1.25861500274037     
 -7.199122380769708E-002 -0.421767541696589      -0.531316137514512     
 -0.664569199986922      -0.811149537265034       -1.10451331511895     
  1.112158049665608E-002 -0.458950914712715       7.725293413544874E-002
  0.440875278886884      -8.121862410162285E-002  3.951191309375305E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.82786424380511       -6.45961070828624       -16.0320006413054     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.72294238826474      -0.577125194621940        18.0068113413426     
**************************************************
     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
--------------------------------------------------
  5.361672218126387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88889499546556      -0.194688076985700      -0.171087712905351     
  5.036811509889703E-002   8.05390720320445       8.389699756523200E-002
 -4.020504153718864E-002 -4.379021490889754E-002   7.73864640391112     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68173338783117        6.65616601581102        6.79283215027803     
   2.52848345891873        6.44596230602217        7.21004100978099     
   6.27892603591910        2.53053439580215        6.85260999408347     
   6.94703820563197        6.36910752064844        2.68365446564360     
   2.50808725868337        2.50556173131191        7.08982194939367     
   3.06646801691989        6.41166957095369        3.15134830878537     
   6.72771116284106        2.30415181241381        3.19511944398556     
   2.58998751948278        2.22510299986445        3.42061740903262     
  0.836334298389424       0.539237300960154        1.13377361333916     
   4.72045693188770       0.583580344348958        1.09315005551438     
  0.807700032425414        4.38528126251714        1.14203740739974     
   4.72548450282876        4.52499517674354        1.13904145587814     
  0.687239573999653       0.527847954331471        5.11679179001374     
   4.67982754317981       0.388346841214305        4.97896135159197     
  0.759254495622784        4.45054475267603        4.91643406641653     
   4.66681150655255        4.49783141039187        5.01991227633243     
   1.00018575071859       0.328679327493180        6.88090628607529     
   1.21773233356499        6.58628942645499        1.34840220834069     
   6.89183767382173       0.181765037280785       0.807335336490768     
   4.44139854425846       0.858915289141803        6.99755820730397     
   4.37145960264895        6.73180590282991       0.946797231183482     
   2.76221090709225       0.922144242979064        1.21494626107795     
   1.19489079862558        4.53849514104813        6.95326301596022     
  0.242861379622389        2.55206367684471       0.892519683112428     
   6.58309326065574        4.83325385294316       0.681828649097930     
   4.35420336375596        4.27686746048706        6.85123457521583     
   5.26944349783045        2.68974053512284        1.26504699716855     
   2.67412472471297        4.26414162087162        1.51935520259053     
  0.446933175207738       0.782226104921109        3.04069887921487     
  0.663753088996422        6.36339110912521        5.06821655809821     
   6.68447868585794       0.592721969719767        5.22231520311662     
   4.98859383172668       0.373911604121107        3.01528000515304     
   4.53816355803540        6.47716611097287        5.24031128957665     
   2.63377455270364       0.177830685223874        4.70819022143451     
  0.532144201429898        4.24634304697049        3.00171999875680     
   1.04533237292952        2.45708404030670        5.08954459511071     
   6.67581717861656        4.16616734932165        5.01709250565120     
   5.24595464755017        4.95033876911684        2.92741169436603     
   4.55777697025184        2.41479822366105        4.95759807050966     
   2.79529126303416        4.46916848260200        4.82929452723083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.551371865171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.215843933643083       -1.03412676703212      -0.350074025300373     
   1.11816889436463      -2.617197296181036E-003  -2.11230861710381     
  0.969014293770632       0.388681668616777       0.462277433415473     
  0.963251364941523       0.395635695439780       0.404609522440855     
  0.368517280466904       0.356771467625455       0.121507388156838     
 -0.509544643877834       6.468282564806103E-003  0.546558566542902     
 -0.949111710401032       0.337163347216562      -0.967081454035656     
  0.931422919770501        1.05650046369519       -1.41853895305308     
  7.666253364478320E-002   1.16589572070497      -0.159714525570243     
 -0.129177073301367       0.126183729602027       0.376390737489185     
 -0.298474337760290       0.684694455323559       0.312478295021518     
  0.473053350704698       0.391420695502503       -1.13233327634416     
  0.755970334815627       -1.09480179864788       -1.95289704917393     
 -0.507330612833445       0.403265406986555      -3.363638276637922E-002
  0.573528744453168       0.897683546156813        1.67972711986658     
  0.527834931675704      -0.654614852622810      -0.589693038950120     
 -0.112878852588753      -0.219228236115002        1.62530018775414     
 -0.780511404730945      -0.119860955419523       0.954716284714592     
  -2.32690090193106       -1.34171796198536      -0.639755976173213     
  0.337152839248058      -0.790980360617538      -0.860845505036907     
  0.436628735707383      -0.943811804136299       0.498729635965808     
 -0.198545167385305       0.320886969929525       0.996190888622631     
 -0.961049469473459      -0.284133348722727       9.385932656366078E-002
   1.29838595993925      -0.115145998173612      -0.133130610368324     
   1.41364415317703       0.827018191526369      -0.596834704105524     
  0.254179417310465      -0.254206172360663        1.82907959424466     
  -1.06840067274349       -1.33746398333744       0.466140800944564     
   1.13277027570607      -0.250510422634682      -0.377654764892156     
  0.654099036820569      -0.447079320406305       0.910629401430668     
 -0.659975123612216        1.22024833077669      -0.581782974953927     
 -0.405743995896319      -0.113469816913261      -6.943606476006128E-002
 -0.416604202254148      -0.516628182569705       0.245693370221466     
   1.22342690586099       0.648322552254074       0.345609346266665     
  0.202666427616294       0.549195656805053      -0.184321382559807     
 -0.540355651361349       0.301570696205498       0.945485223500153     
 -0.823891314876163       0.156662093092151       0.440889317896938     
  7.053152841342519E-002 -8.249828256473844E-002  0.525479649202210     
  -2.27097502056925      -0.788987920264709        1.04668048734238     
 -6.341386468096716E-002 -0.192341645586045       -1.10706472637529     
 -0.506933110763676       0.359593950489311       -1.57743488265189     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3249270911031       -43.6521104326134       -10.9678891245806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.02986730304368       -12.2441529913265        16.0537381761142     
**************************************************
     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
--------------------------------------------------
  5.361672218126387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89361308473480      -4.277365571800921E-002  1.127972426321991E-002
  4.794429452313769E-002   7.79493375289507       0.237068575673147     
 -4.063857278296924E-002 -4.426240510438558E-002   7.82209228254098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80913435853465        6.06617038409642        7.06729170147664     
   2.89225989260316        6.21523579144431        7.04492990691067     
   6.51156489895528        2.14122828974543        7.35613643954263     
   6.76740616427012        6.29925068811767        3.15382746397281     
   2.59669661144770        2.23564965067811        7.32082364151535     
   2.85944373652213        6.36775611663716        3.35754377500261     
   6.57067797875548        2.50492008068390        3.54715711520470     
   2.61889693276328        2.51544162354557        3.18233922122434     
  0.805291154563684       0.425549476956122        1.22597720361139     
   4.60165036024605       0.255640446954301        1.19678917552610     
  0.746359264790576        4.42827793080474        1.43485780047348     
   4.56618269046569        4.12804944321607        1.37947475934306     
  0.651021743223973       0.608976009755425        5.25495569080648     
   4.71272088606328       0.381105218551638        5.15373967993041     
  0.864833947595497        4.22035230719235        5.31935174998240     
   4.70888249999053        4.29156578765416        5.28930442343640     
  0.933538575672117       0.123751918766511        7.10381858514877     
  0.970742594998885        6.30316152451100        1.97269114184465     
   6.45982270659025        7.61564987819300        1.20878795809359     
   4.33685277535224       0.618189954434863        7.03285218478715     
   4.31926393412229        5.90498902665888        1.13615328654508     
   2.62036660027307       0.724429257251649        1.56473391133222     
  0.846696848610964        4.64748583310027        7.13212140410034     
  0.771677969441561        2.47960486081862        1.01176585305376     
   6.84129089626224        4.63911090903278        1.21617488683286     
   4.33272664209032        3.79756586288042        7.30202873512069     
   4.87953639626869        2.24433828428815        1.73040997540971     
   2.71199174357362        4.26783684653920        1.78042437436601     
  0.439476277247568       0.807291099517142        3.19137057478191     
  0.446378490803044        6.43591236014535        5.12287197171023     
   6.57966157242001       0.683993436998497        5.51623124599331     
   4.88555949070946      -1.249228249562255E-002   3.03707811551757     
   4.87500535535242        6.20205804284137        5.70562997356946     
   2.66252425852617       0.270237268342953        4.79796930176273     
  0.710633820735628        4.07240405012486        3.38265755921462     
   1.01661871469525        2.45027732788013        5.52240272119873     
   6.55630781580369        3.95713836976409        5.34290190945546     
   4.90972626322075        4.58310953282422        3.36485159932788     
   4.47268746884065        2.39146586496054        4.90437000627467     
   2.69621208565724        4.52952356985744        5.09994357993778     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.354383761813     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.403539939168883       0.235808874378483       0.503974402119026     
  -1.01241252366359      -0.315433888945862       0.515001478357735     
 -9.688451241696368E-002  0.705135868917732       0.367248843904645     
  0.295499959151035      -0.589934376851921       0.787330169223651     
  5.479390851642500E-002  0.507523622185630      -0.519633327948721     
 -0.326486871730267      -0.830971080614814      -6.909685094224176E-002
 -3.301550012584811E-002 -0.794145138689650       -1.16181809945661     
 -2.441559724104939E-002  -1.20380620779175        1.66692500529244     
  -1.49433716568840       0.489197955530172        1.16482673919336     
 -0.317621225143550       0.427282478684478       0.279867450246379     
   1.60907955305708      -0.382062003111875      -0.529033170315184     
  0.982169210201769        1.06807530144860       0.828411800138674     
  0.863909254686837       -1.73577622763115       -2.10857703796163     
  -1.67394783031402       0.667832729703923      -0.942521496263461     
  -1.78701201445983        2.68347050713875      -0.976599652040138     
  -1.19236577514769      -0.880251624894665      -0.289953284204371     
  0.249418940339261      -8.200558272932944E-002   1.10759451543106     
 -2.084303514361404E-002  0.586199898075372      -0.882544383041506     
   1.65899138692603        1.31858153293828       -1.26921937404339     
  0.156893054315168      -0.107537832241767        1.34464748575606     
 -3.529307348153848E-002   3.29918923739337      -0.652221501980015     
   1.55740108546630      -0.781481425452405      -0.789435491809827     
  0.668139625860542      -2.755723203118312E-002   1.40386627476847     
  -1.09885479210095      -0.709144360869517      -0.497583521779434     
  -1.52171043453063      -0.883116308945975      -0.214978571192219     
  0.911170003999269       0.122071522074803      -0.491844812365740     
  0.608965906744375      -0.110217899851260      -0.951799613283302     
  -1.00600794213626      -0.605652605360813      -0.954798844901963     
 -0.454585417045675       0.322994344639669      -0.103348540559926     
 -9.908176557331833E-002 -0.401503288253021       3.018434102958405E-002
  0.424978698230663       0.106126169615509       2.419550396935770E-002
 -0.222586655886221      -5.673074002789780E-003   1.35577277203332     
 -4.161772701438651E-002  0.485799027315751      -0.533098401889569     
  0.661053059920811      -0.187987566236486       0.828366414860330     
 -0.956778780054953      -0.370358004368314       0.166114265526639     
 -0.487779726343676       -1.84775269783389       2.533262014010919E-003
   1.54616620488445       0.275304791278994        1.60521295017878     
  2.874769231165426E-002 -8.351145265064897E-002 -0.242680620882578     
 -9.682513265367908E-002 -0.993177787645523      -0.115442884906827     
   1.32172542937743       0.630110176488059       0.318728982479078     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.92303942724510        14.3651394937523      -0.677428595766465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.56763746709827       -21.9936726539519       -1.98420258896450     
**************************************************
     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
--------------------------------------------------
  5.381991900127460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87452912691084       5.167130387053618E-003  0.118369425549643     
  4.965455489384132E-002   7.84213069239294      -3.670108335289649E-002
 -4.028801459247501E-002 -4.388058685691455E-002   7.75461701633638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73043833412029        6.42167209188833        7.23446483135410     
   2.98864893459468        6.32643592473527        7.06092656322542     
   6.74571095789529        2.38103442768177        6.95356673087894     
   6.88924533000167        6.12674701897962        3.27292657436946     
   2.81099608741539        2.28894746997910        7.20538220554975     
   2.78442791714165        6.14698315027974        3.12161893077309     
   6.60270116191982        2.21061491822569        3.09510619693324     
   2.87315080717474        1.98749686677011        3.38985323819183     
  0.758094120493675       0.336390190001558        1.30163655523936     
   4.69735765262233       0.366586033503012        1.29833888467599     
  0.664843121675078        4.28828493634130        1.21710770321836     
   4.77148878766473        4.09433637679845        1.24599839842973     
  0.803149617736375       0.311565096282828        5.10419638717124     
   4.80209615691101       0.151979149116345        4.99311725665517     
  0.918239272922819        4.20744009734073        5.31735366505850     
   4.73095221056046        4.22873114483403        5.16795548337625     
  0.752470969326258        7.73079848396231        7.01798819937625     
  0.754616992782033        6.25256397513325        1.61714493145631     
   6.65972357851960       0.271717040861553        1.48195924484823     
   4.84611153195853       0.366794018346026        7.09441658602783     
   4.78673261207276        6.41712943953329       0.820558872972100     
   2.66822041579510       0.291242305707513        1.16662931642819     
  0.955911761481782        4.56069670727245        7.11705163427913     
  0.671678129809375        2.37022448474579       0.914756214648083     
   6.68806686160050        4.39810271998396        1.09537000008257     
   4.55991501680520        3.70875390538629        7.19684143992143     
   4.74860754368351        2.24024239167143        1.69976939533723     
   2.78796041115742        4.19611395090298        1.49484179494501     
  0.919530954930525       0.792108403498223        3.13553652176577     
  0.541808052216825        6.10079623283168        4.87248493691332     
   6.65539488788893       0.409271159982001        5.00639679554390     
   4.56268880481300        7.76174447496119        3.15620502645885     
   4.98514086883226        6.00628457980855        5.37681200652571     
   2.92703154105835        7.73032306046113        5.02881983306021     
  0.478855232268569        4.20537702167026        3.04516056256813     
   1.27951094468917        2.30763523271591        5.20912759459448     
   6.69801186752765        4.29837211953465        5.56853162835430     
   4.99996063249879        4.48063987297162        3.15337244102230     
   4.70013018475326        2.17083728236581        4.81479715107955     
   2.83578341722992        4.32539368701271        5.03443739005442     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.902898485889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.278488277983558E-002  -1.66282275489817      -0.924430494521665     
 -0.767735347778514      -0.456232937272406      -0.336529409664440     
 -0.299025574518711       0.264413771147698       0.238319399456955     
  -1.49098802072339      -0.390944135729709       0.407785216577092     
 -0.938413328316889      -0.435480493086920       0.328158379586762     
 -0.193783952466449       -1.66968973717940      -8.638062160750740E-002
   1.07737250340034       0.759326725778243       0.497857740998461     
 -0.397510066722541        2.02290143632049      -0.959436999796648     
 -0.105528257138337       0.628824297005234      -0.988762703073839     
  0.155302095217832      -0.368606989610186      -0.114497621808950     
   2.23053715106015       0.369476213992538      -7.493770238498176E-002
 -0.185619926404219        2.21271384407566        1.59178357416045     
  7.980227750355298E-002  -1.10678326927207      -8.846151766949777E-002
 -0.491170430289365      -0.144670352544050        1.84610844770310     
 -0.867146316785309        1.61183373831078       -1.49986587531078     
  0.841308797400170       -1.01838408725257      -0.384663832077692     
  0.431594775462422        1.31696905378498      -0.327175949128347     
  0.646763111538212       0.592952515755457      -0.574992282942006     
  0.251181355770004       0.435668695411347       0.153694627961561     
 -0.275747969570254        1.77564943563381       -1.23064695330423     
 -0.564546040620926       -2.65199820887603       0.871002175438930     
   1.03212831881397       0.403045653947402      -5.834598072961653E-002
  0.416349143582846      -0.608932872795164       7.613178925330280E-002
 -0.170984903986479       -1.31633816337670      -0.790501134324518     
 -0.968046789341039      -0.453773352961211      -0.683717555432807     
  0.192852257786695       0.281690548156126       -1.47497561139067     
 -9.994452392101341E-002 -0.459843794131651      -0.453685795612697     
  0.273170842955484      -0.130915514874051      -0.229137461660521     
 -0.668036756039362       -1.07373343206557       0.990407707128454     
   1.17447998279486        1.27283718586153       8.741553784976213E-003
   1.90935616226815       0.598147539571785       0.216541941083194     
  0.364693005621097       0.519714030493017      -0.738281971367942     
 -0.385728389159744        2.08605801347198       0.434986004869552     
  -1.65410848382505       0.560929720918502       0.766529745665145     
 -5.260552362688409E-002  -1.58347085289101        1.29579247638935     
 -0.951290493221007       -1.10635659284896        1.42504200284376     
  0.662766976440165       -2.04835132608207       0.133885398288476     
 -0.184608938913036       0.237237638439587       0.543531493608059     
  0.319346684517424       0.297497665242117       0.449227981305157     
 -0.284376531683344       0.440674924795978      -0.247448994640697     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.2615487207134       -2.02220663476106        14.3139469857033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.71176966691237        9.04860973285609      -0.568481898693836     
**************************************************
     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
--------------------------------------------------
  5.381991900127460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83784873605676      -0.149891662426650      -6.132131298026466E-002
  5.184061079419944E-002   8.11546766455968      -0.126232041990617     
 -3.983009126045416E-002 -4.338182947825370E-002   7.66647616107796     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52941792203202        6.18697606663002        6.79982270718101     
   2.53783530745193        6.40426729881052        6.80592241642170     
   6.70772529700539        2.12535741011949        6.99308710474955     
   6.94917247663968        6.32161518718450        2.89683859998831     
   2.66458103952568        2.25303709104612        7.02752667810218     
   3.03709877043478        6.04060822977639        3.16173048504220     
   7.09664917026986        2.28293357094365        3.14885385494999     
   2.99317796007117        2.24993002466741        2.96786704828417     
   1.06338839748837       2.454312392232996E-002   1.32780497211529     
   4.79399431234365       0.274258097583921        1.30179731710265     
  0.976077826100689        4.31980116984495        1.09259231794158     
   5.05889821438459        4.39387530677665        1.08218124427805     
  0.850710077922704       0.320816718113627        5.01500175041759     
   4.73315378639314       0.293135488255453        5.10672127148117     
   1.00101952767639        4.27945245451727        4.95806228823646     
   4.75331356175496        4.27591736754233        4.93917698682928     
  0.656767299880663        7.83499508865103        6.97569869916148     
   1.28499874102920        6.29906654077361        1.36174108152295     
   6.65331386361801      -0.127551981573939        1.53604876993371     
   5.08052586933927       0.508018560799113        6.94307135249517     
   4.49744499313427        6.15926493530472       0.574902111411733     
   2.87922255210345       0.632771130942344       0.936243245494145     
   1.05471161779447        4.18481351521934        6.87862706424331     
  0.607867306407664        2.24287953795587       0.823963948767182     
   7.04091716259111        4.69650434543186       0.936124943430199     
   4.81214206572592        3.79453567669236        6.93901959912313     
   5.28735068509766        2.35863045921886        1.43848155364269     
   2.93036656590956        3.80188403484419        1.23640482870734     
   1.14989916881277       0.723271947433221        3.00612177525015     
   1.22555582131432        6.33716663524804        4.67690593789949     
   6.62134886740922       0.104629518942841        4.65116203839042     
   4.40170713362939      -2.312723434654198E-002   3.10080730611487     
   4.26166493648105        6.41883578594470        5.00894842355375     
   2.73186320910040       0.370413960367860        5.38234510643269     
  0.747012404748830        4.25511557403029        2.94877258003529     
  0.537520058706703        2.28670856615497        5.26226119791555     
   6.88099984609270        4.69431477832692        5.29280276303532     
   5.03230482448894        4.70708340296748        3.07551331918138     
   5.18027348315816        2.26325139483366        4.82831290834064     
   2.92203464541197        3.75984686425323        4.87569953802760     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.713893003944     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.280667298032242        1.47046518245715       0.517810596549811     
  0.882280858958054      -2.167861010803731E-002 -0.137900205521893     
 -0.510280231588511       0.817149336021456      -0.859323649306738     
  0.138173142452875      -0.604818835077732        1.03074337642606     
  0.551541547953822       0.619397206904300       -1.24115334232925     
 -0.507606842503450       0.891163928272880       -1.30166564290569     
  -1.98707195493985       -1.51137452013729      -0.595947770656590     
   1.04332259957222      -0.749668896802351       0.435493551959688     
  -1.40539873964954        2.33748765715222       -1.74447230087045     
  0.327760901523844      -0.273926035559754       -1.27582553998202     
  0.563412995515515      -0.388920478355579      -0.645160798483965     
  -1.62820061100623       -2.32772477725290      -7.164923673307587E-002
 -4.819331739619223E-002 -0.594842373197684       0.287743829797658     
 -0.387851190744311      -4.253540551453869E-002  -1.10998673414330     
  -1.16752258449253       0.485112036277905       0.919706106977114     
   1.56791136600630       -1.06458476656082        1.38253134680068     
 -0.296366220601653       0.537692955054344      -0.573168543118015     
  0.521714811048554      -0.202565996705328       0.247972491290557     
  0.728776846443640       2.197047775157428E-002 -0.407289997512496     
 -0.682902040948478       -1.16955011255034       0.665560860049957     
  0.509589820657804        1.13914129065258        1.10233628387399     
  0.186745538087642      -0.885267798906402       0.540422398505619     
  0.961053296554411        1.51332101583984      -0.308877901258400     
  0.905658052478005       0.205102793263569        1.36366239970168     
  -2.21601011600660       0.365297700743192      -0.197859776412187     
 -0.148028853363824        1.04336255735367      -0.552318945640201     
 -7.658673197714520E-002 -0.264196239388745       0.742857776850882     
  7.744730785159284E-003  0.858185335683443       0.624619734923520     
 -0.229490117899636      -0.205559800425803        1.88482047277766     
 -0.431820156201937       1.673313158959367E-002 -7.898069015987046E-002
   1.72964038051260      -0.869377503293030       0.294782135117657     
 -0.324433290623636       0.312833605868600       0.262356694418204     
   1.06628528166284      -0.978367970794000        1.77367817069639     
 -0.331570360015871       0.822535838514871      -2.475441779711608E-002
  0.899838989507920      -0.413514576604536        2.15940705271324     
  0.944608638289866      -0.384694300801319      -0.524640876066463     
 -0.499681813643456       -1.24367754128046       -2.12864550236158     
  0.415398373330771      -0.320561737970183      -0.572373319634278     
 -0.261589412227464       0.442408931984088       -1.13081324519167     
 -0.539235129265086       0.616620942275490      -0.746387747294919     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.37868838012701       -29.6360405165937        13.6703975719930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.36508400672226        17.5875650482895        10.7324452066540     
**************************************************
     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
--------------------------------------------------
  5.381991900127460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84344179547172      -0.172297695771885      -5.355540498878109E-002
  5.197150805623486E-002   8.13026655906569      -0.133509924506802     
 -4.003316657844333E-002 -4.360301347600671E-002   7.70556399730580     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.53179335453944        6.14379225089768        6.87760428121236     
   2.52708177814949        6.39277754161950        6.83037555551225     
   6.65640339467554        2.11117266546354        7.06736933278175     
   6.96358274851946        6.31512867667501        2.94351112669998     
   2.70117408009947        2.30284580466631        6.99402176869959     
   3.11461153143871        6.07484858092319        3.14069910098319     
   7.15126997384979        2.23796650607979        3.25476621690381     
   3.01240150800777        2.29327502398096        2.98983455272864     
   1.07808647313037       0.124624144795116        1.27463912045074     
   4.82057795872583       0.159008461958743        1.15949126144313     
  0.885070915831242        4.27558512463725        1.07691506224208     
   5.03065979362342        4.35427855198415        1.08416109511065     
  0.806616592500039       0.195544130695397        5.00295055419499     
   4.78325611540598       0.207187864537242        5.08676702144458     
  0.996976331970196        4.28334306308691        5.03293851299988     
   4.81250365787913        4.14338330631231        5.01612096253340     
  0.552671828195059        7.93481801609308        6.97913057767865     
   1.40172381046083        6.31327272031505        1.43369134535934     
   6.82059672413851        7.95252790451891        1.43283989619991     
   4.95807295298255       0.165857307751762        7.06079912806539     
   4.47425143724995        6.25549942685161       0.787047870408086     
   2.89853957493143       0.573941792274005       0.879035277797309     
   1.05348592528042        4.30940918855142        6.84003770044896     
  0.642252788966755        2.38405441934508       0.945166057787694     
   6.81282700819157        4.72824507917073       0.939279370454148     
   4.78361549967798        3.90668926469663        6.90426446006448     
   5.40292741048566        2.55861383449919        1.35185801019158     
   2.94089129631331        3.81248883839242        1.18361323779060     
   1.10566082074323       0.666089851753681        3.25295932414885     
   1.17164754123419        6.36506228351237        4.68360042524879     
   6.82198526371390      -0.154928482491280        4.61592880311046     
   4.30268457250181       9.770978193305259E-002   3.17315454130298     
   4.33675631975960        6.26767540164228        5.23406027300621     
   2.73900353195019       0.525069972784013        5.35797945746129     
  0.875066937264072        4.31681796556177        3.10154773483484     
  0.469814591003386        2.22646337822809        5.33315931722776     
   6.79530465744508        4.70836428049541        5.18569656213125     
   5.14889810413568        4.65043513821042        3.08954329990343     
   5.35563116458959        2.30300332916563        4.77487546539166     
   2.87087773094559        3.77461440512246        4.84435289633447     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.094020731660     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.320792868112822        1.10250192871770      -0.438167699901354     
   1.09575474209768       0.344218181989423       0.107808437345929     
  0.105704373631174       2.819126116154344E-002 -0.458303665134053     
  0.521558325087711       -1.99302208581664       0.453280481321560     
 -0.169486119169808       0.194542768798284      -0.665270431923452     
 -0.448301980483187       0.459343865660468      -0.541252940992342     
  -1.24764543490683      -0.623544422542700       -1.14850400969965     
  0.444647619829237       -1.07065823278899       0.108718045765802     
  -1.60083788878933       0.873132809319096       0.520012227348666     
 -0.286392660708784      -0.529319980096083        1.42315091891908     
   1.32406376280800        1.35336856146977       0.665577687427803     
  -2.50359169689722      -0.344581410225439       0.243604436222841     
   1.21598937599166       0.393102035256753        2.10285645223532     
 -0.922292287014754      -0.299888942962956      -0.512645145745897     
  -1.60741843470434       0.877310693303416      -0.979839458135896     
   1.09661258514512        1.34150722133520      -5.884336613806419E-002
  0.548208200926934       0.106589711764695      -0.115556563908548     
 -0.224840630214919       0.371649969263533      -0.621722721913841     
 -0.236012285688548       0.818110043067971      -0.838954060119660     
   1.03982248603882       0.916289732813679       -1.49513959253165     
  0.210159013589159       0.402953478479718       0.578273548269133     
 -0.283935653689236      -0.107779722870915       0.403405818226009     
  7.250469772924799E-002  0.735362382895666        1.69850226540316     
  3.116468143372687E-002 -0.894811040808891       0.338198539283370     
   2.00434543473135      -0.122809188150384      -7.146486284087879E-002
 -6.589875485241377E-002  1.099920571365686E-002 -0.188006275764915     
 -0.284633835821985       -2.26007520853147       0.558895781891587     
 -0.265393984194032       0.519976758489598       0.718407975530108     
  0.601557013255639       0.349576533641203       -2.50405825623339     
  0.560806731798914      -0.258390957185964       0.226287230321473     
  -1.62874658888753       0.650530998558322        1.43533334138626     
  0.742320805886126      -0.107644818446757      -0.323476756662193     
  0.349337927568139       0.150293846122016       7.129497169763956E-002
  0.470599332318980      -5.533743208600012E-002  0.336184857204920     
 -0.270807393431679       -1.04565745427543      -0.396786510183656     
  0.899889260365571       0.269502210082184       0.233550210063102     
  0.425136878170776       -1.15198393742811      -0.776252191841591     
 -0.961537917683540      -0.206433599419631      -0.212459881681370     
 -0.853243461633339       -1.27110678644877       0.247642635065917     
  0.418998388631322       7.700180256834643E-002 -0.138011126190048     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.3654286871105       -37.3772572295619        1.32181815135840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.81162839685267        17.6148357535078        1.99768713178009     
**************************************************
     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
--------------------------------------------------
  5.381991900127460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84556100438971      -3.706207541351227E-002  0.180748918085833     
  4.876418553320874E-002   7.70884323284106      -2.707980921975403E-002
 -4.136624557517113E-002 -4.505496610500825E-002   7.96215437975653     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93856298442197        5.90172202642350        7.42305293461157     
   2.88690680898910        5.93451720591251        7.37289062437776     
   6.82756486091889        2.18166922552174        7.33123817805617     
   6.81368190701338        5.94609488002400        3.43725598091448     
   2.79782779466744        2.13999434119154        7.44539440431162     
   2.96484100624502        5.85037112449942        3.48315548639302     
   6.89703132681005        1.97815942353033        3.22182871341096     
   2.82591142598760        2.05219204864408        3.38117338394096     
  0.734121715373685       0.314841318588510        1.35518181161504     
   4.77754385786022       5.236224382401149E-002   1.33737399171942     
  0.955884319043611        4.10436091872986        1.40425259107340     
   4.78602909294832        3.98682740213725        1.32834923687398     
  0.963929169621724       0.152338680745233        5.25341927898320     
   4.78324729331471       6.727487881668751E-002   5.30544442734198     
  0.834311834715196        4.01154718893005        5.35755056446993     
   4.90376855765902        3.80320195309335        5.36244197627437     
  0.794174522184397       0.128291880848783        7.21570220301552     
  0.895522672234289        5.98665498035412        1.40777166795507     
   6.72431935078957       0.153797789837463        2.08563627441632     
   5.01394377693825       0.408388408100102        7.40755313314701     
   4.68222995437857        5.83367839024225        1.03499334006540     
   2.75133475373090       0.411560230251204        1.24985489568105     
   1.19281272043572        3.96005551658294        7.31256992931567     
  0.685310263201878        2.28669348837598        1.38108433027656     
   6.88823785909721        4.19884311778479        1.01812926054477     
   4.47263152210954        3.69045158308604        7.31701098157781     
   4.98812163071265        2.07397493818565        1.61980331348784     
   2.95140717325735        3.94336920691145        1.66690900201174     
   1.12215559652763       0.412904388043236        3.21631032067002     
   1.21638251040337        5.91971390281590        5.23949421749704     
   6.86196626421139        7.61036736010497        5.14565285805371     
   4.51220094792492        7.61434798475044        3.30742457432197     
   4.35650232461356        5.70543632077897        5.50938314130411     
   2.81321203263232       0.407869190267436        5.52161084054693     
  0.449548494157639        4.04721948564113        3.40837286908300     
  0.662462219572024        2.14760597565483        5.29581191228825     
   6.81272461634999        4.12968734151578        5.85416203747232     
   5.05167579434880        4.20649193894401        3.37651181767858     
   5.28045697923305        1.85823660607605        4.89377408468618     
   2.85805548004616        3.80843623917885        4.87168099765922     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.278415396599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.155267896000236       0.624390434716762       0.113927032347162     
 -0.685732107658071       4.117972439912006E-002 -0.489623703365198     
 -0.460107792455401      -0.514350185476195       3.618422814813614E-002
  2.796904917862579E-002  -1.11935887086726       0.209974021607268     
 -0.371186169406257       -1.21674181459055      -2.249944711792129E-002
 -0.297503568238423      -0.491084134469889      -0.341388368337325     
  -1.41767489617654        2.84359621286354        3.06991438908983     
  0.985912035107498      -0.425004490155287      -0.458700848154517     
   2.64803627799219       -1.43872511800539      -0.698367829704728     
 -0.231064207207301        1.97266129621717        1.25418652364845     
 -0.631668461984098       0.589943175640820      -0.413709429095906     
   1.73721883988715      -0.820954935157369       0.918991078183024     
  -1.40523757073043       0.663552088301328       2.689030148542240E-002
  0.245233830539978       0.275733862142498       0.128281084867345     
   1.70124504233663       0.174496347648074       -1.40871709065928     
  -1.34960886061746       0.759146790030191       -1.00136974463866     
 -0.894727420805308      -0.202645863183704        1.12337805952404     
  0.429056418797230       0.850067464939460      -0.403244930294827     
 -0.359973388048143       -2.11547555150186       -3.06937000028552     
  0.357199734260062      -0.696234788283784      -0.534915225788001     
  0.411000796364349        1.46409843474876      -3.468247983058958E-002
  0.884208832611796      -0.233334372771897       -1.26104700559527     
  0.413491322294162       0.499729233328294       0.212685979733053     
  0.860387757258812       -1.85030598604271       -1.41509743055014     
  -1.27705246488306      -0.306350098246076       0.206269735175694     
  0.486822830400962      -0.218517107957038      -0.608972721830086     
 -0.185834896747028       0.132698800644578      -0.482900267029017     
  -1.68643858525980      -0.132867543904333       0.334013521002659     
 -0.332170424500253      -0.587781986801760        1.11309456320116     
 -0.403447462516618       0.383085404505225       0.207289610112457     
 -0.243342475248043       -1.22406104249425       0.318201840714685     
  6.787255881585857E-002 -0.537428299134092       0.313692749586813     
   1.07251395183573        1.51421828803466       0.543996619649908     
   1.44091663638749       0.139230767096943       4.631924879025293E-002
  0.420553801744102       0.440648008065520      -0.859082150596525     
 -1.220755117308409E-002 -0.961526696912547       0.411038015618280     
 -0.778797844703134       0.373820695812160       0.301534754988478     
  0.522271609999583       0.407077812790643       6.219820601786354E-002
  -1.49193685079179        1.74446425184642        1.65047478426668     
 -4.016953477945792E-002 -0.798445557139619       0.902817320412313     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5808976478125        1.22374810942372       -24.1440447355241     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2136720674420        15.0570196033932       -20.7601024169595     
**************************************************
     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
--------------------------------------------------
  5.381991900127460E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90594778599481      -0.245683437813278       0.119887427971559     
  4.917587372266700E-002   7.86854886150363       8.836844536192245E-002
 -4.062806776286731E-002 -4.425096332809268E-002   7.82007028148965     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79646616953474        5.94224911614474        7.19000935941145     
   2.95984587632798        5.73183145371372        7.35480946697683     
   6.80287509337762        1.89934840881263        7.36930401229894     
   6.75365131032772        5.74220015669264        3.25450958401516     
   2.80530347208016        1.64231174094975        7.32088337578290     
   2.67707227549680        5.59740393113343        3.20013890116489     
   6.75559735825118        1.97012598146703        3.33310021660482     
   2.91922269454719        1.67584315396043        3.36182807218758     
  0.885299410419612       6.862564056383827E-002   1.26653050106421     
   4.99624408603807      -0.126532403107822        1.20557238313390     
  0.753755954091463        4.01532290439352        1.41772973084576     
   4.80593332440659        3.93628638705880        1.27045714651472     
  0.810346325194114      -1.018869290369733E-002   5.23881664762545     
   4.99006823477979        7.67390066739852        5.30673202505739     
  0.980013397449015        3.89792683630693        5.26784271144115     
   4.79483954659978        3.73887395335630        5.24649811084642     
  0.587098636128788       0.462121693192510        7.23598838278612     
  0.407658889819984        5.91857018234419        1.08489025366873     
   6.86451190241722       0.322313843626970        1.43981849421599     
   5.08151713840171       8.736744149443804E-003   7.18730422155810     
   5.42712739639849        5.84622751024441       0.979773205225106     
   2.95967148521471        7.68169373247066       0.991613091254409     
  0.950418190668568        3.81586738578935        7.22431424982053     
   1.32862991100004        2.04407313247136        1.42565271592480     
   6.73610648578445        3.34811349701906        1.34311155697641     
   4.72340297261494        3.56278880829692        7.26795616496817     
   4.50416972823218        1.83347202727762        1.67951806954402     
   2.69851985228145        4.40255660094612        1.33604472335321     
  0.974931248744210        7.33236342959672        3.46455970227029     
   1.02488538767269        5.81569289400429        5.58314073910482     
   6.81363163012530        7.56297501845464        5.31257820646568     
   4.58337446583177        7.38137924436656        3.09416202661946     
   4.79621915361267        5.64956007267189        5.58187366711666     
   2.80632097595226       0.127343952203551        5.44495766071295     
  0.736930803784173        4.16794587363661        3.31792917100033     
  0.845431905916522        1.80453789378208        4.89237315486146     
   6.82267450409450        3.83965769245134        5.60551129637452     
   5.09893759207002        4.02146046072021        3.26920778690607     
   4.94730630438945        1.75422682556544        4.92068863402519     
   2.90867536996394        3.76277262586873        5.12312151954187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.077521397194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.81563938748398       -1.36821820047466       -1.84667909536064     
 -0.729284690751045       8.826444350507734E-002  -2.31607590832710     
  0.239525822181414       0.503230874188360       -1.31447096664948     
 -7.124633057787397E-002  0.693025764255029       0.256639908621679     
  0.216041617434558        1.39488365795222      -0.224404559914309     
  0.810218889016068        1.85303315439331        2.07712554712260     
  0.105667621818958      -0.131901679572217       0.198135834812574     
 -0.320523777043827      -0.463968732624433       0.168558695415369     
 -0.637797990917949      -0.200326866310269       0.433059801617137     
  -1.67680981801098        1.07685472716886        1.42984112198144     
  0.875720443516831      -0.634851892503200       -2.62321588408318     
  0.807623680081211       -1.46276038040206        1.12083453081562     
  0.691065727065752       -1.24275126307908       0.180094474563984     
  -2.05112029772343      -0.254843288010187      -5.823712761305484E-002
  -1.49640987845180       0.294310331661508       0.979234509070833     
   1.08023938164510       0.266581795690046       0.914449771050570     
  0.559394563514542      -0.742233297318809      -0.955787448844592     
  0.664825972483746       0.943105495156555        1.12659331449342     
  0.270002928314887      -0.480456084170827        1.17424475873931     
 -0.299373933117936       0.736291713954552      -0.862488806681824     
  -1.72215116048611       -1.27287573295218        2.04103180754965     
 -0.840413763746023       -1.14547707700119       0.475240370892459     
  0.198882635952462       -1.13188906885915       0.497865985909758     
 -0.419607024957402      -0.559697899400539        1.22552029065109     
  0.297989654983840       0.506911121612228       0.592174434640382     
 -0.881467934331645      -0.335845841402812      -0.145439271384219     
  0.240366699157463       0.634641795118858      -0.820281462133091     
   1.60885321341779      -0.448209708751896       0.334317441840009     
  0.487747591190089       0.733682079714893       -1.90635242011539     
  0.550630723482564       0.679081519378408       0.125430846399843     
  0.651514578913537      -0.302552619270202       -1.29068967137319     
  0.442734480744758      -0.311250432578758        1.63495113644643     
 -0.259411339217838        1.45881421221970      -1.112121257388774E-002
  0.549737541898485      -0.561973038665427      -0.192503364622391     
 -0.409757890321020      -0.325583874194731      -0.167107651599883     
 -0.427475366403753        1.89818322008235      -0.343001782151732     
  3.291199994582596E-003 -0.559294218460191      -0.937355881066114     
 -0.642639442126977       0.205815003634518      -6.025722118031521E-002
  3.425388812925033E-002  0.280610856597124      -0.151293064743198     
 -0.315135463518391      -0.302927585313383      -0.772400268691761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.6788583046032       -23.3566231019818      -3.502794543401481E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.3385346511522       -13.0749763956208       -20.8402855019340     
**************************************************
     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
--------------------------------------------------
  5.388360793456366E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77796371347931       9.054221374109270E-002  9.372642489181976E-002
  4.849041808628007E-002   7.81627393839210       0.157311907242042     
 -4.089889871763690E-002 -4.454594488403481E-002   7.87219968897367     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14346635076761        5.25715452019080        7.75420018489102     
   2.25929311156837        5.09013819327033        7.79842642616936     
   6.27795349468176        1.36048529231301        7.66990263382450     
   6.33101388087843        5.36450512890967        3.55168164247801     
   2.33928815790261        1.05678483937252        7.72505487341260     
   2.47940086690188        5.31184746737938        3.86538304855077     
   6.45271443323275        1.57216404281723        3.76873458629801     
   2.46674687856360        1.35562325821505        3.74574888048774     
  0.479816477934110        7.35684101444541        1.78376122732687     
   4.42405050748984        7.33727534621020        1.80134874343103     
  0.512290177418380        3.37706677503488        1.72808685773548     
   4.27225963638703        3.46372868787623        1.74353325140305     
  0.406274385596583        7.30317970765094        5.63433471166928     
   4.43690212375877        7.38672589551878        5.81576090695625     
  0.590986199963723        3.35711133034467        5.53824996851693     
   4.39737159112200        3.56573502541916        5.65765282199300     
  0.568422852976098        7.44818238057265        7.68850696684735     
  0.416163237166318        5.44263435420427        1.54807731137158     
   6.55854396352784        7.68220028926973        1.98754337158405     
   4.88461962763242        7.35418576558491        7.59258978581174     
   4.58215556142468        5.34728621297719        1.52978501111774     
   2.58359194475850        7.07069905888569        1.56715334649908     
  0.401286072533176        3.31095821387163        7.59231042013717     
  0.609639268554214        1.53826205804409        1.93074439773714     
   6.29324395679469        3.24549667616757        1.51845249830486     
   4.03172654023717        3.04415550711313        7.68619864049508     
   4.50119373770101        1.47681517804944        2.01300613340829     
   2.36331557955189        3.58068765792901        1.83602141059550     
  0.381870901802653        7.17750350745495        3.63571123664112     
  0.730487150604944        5.31032514990925        5.70026826680681     
   6.27418697441825        7.02125971728898        5.38152431477980     
   3.98809897707513        7.17049067252864        3.71113006165866     
   3.95899571051533        5.44124361850643        6.11618085031497     
   2.52251476636514        7.72385279597590        5.95616875952451     
  0.213249369831969        3.67118232880426        3.72308783171613     
  0.201819213269652        1.35598696685318        5.42315455135665     
   6.20375084035314        3.86488899569261        5.87403780515676     
   4.59315427539720        3.84382444600578        3.60504707922111     
   4.85928910630678        1.54106149356921        5.47252486706703     
   2.47461264124272        3.16251624846854        5.23938070773111     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.091649382877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.39524161135382      -0.213011947609904      -0.863870680146559     
 -0.192363687558331       0.272840152308929      -0.373924947581897     
  0.170453879775222        1.74615284116769      -7.037478291832421E-002
  0.409150298850110        1.16086791180903       0.712766753208680     
  0.552974705560790        1.94948918241798       0.342304663925400     
 -0.440387361666957       0.480879880248161      -0.320248400627954     
 -0.979964534749792      -0.139015226245979       -1.47023145769745     
  0.398805776786821      -0.366656589739727      -0.658054817884228     
   2.83522271100773      -0.179882739607509      -0.321762590922853     
  0.977767521997133       8.826694150651718E-002  0.513309382952703     
  -1.40145383176536       0.724996908285451      -0.592691838990018     
   1.42390630005368       -1.62354834558873      -0.554417937066108     
  0.670785005871849       -1.57251637974844      -7.211690703913048E-002
  0.164649358379615       -1.24327403432762       -2.02825929301971     
  -1.73703599378787       0.626744826767853        1.68318071558535     
 -0.911540670486931       -1.32381318989784       0.584581137871967     
  -1.29092363123879      -0.201848731046569      -0.691312634638167     
 -0.763248705853583       -1.00099261995360      -3.817635643533968E-002
  -4.20629285405230      -0.313586337719809      -0.734939791320379     
 -0.640728277095099       0.804212048823107        2.66063041875836     
 -0.181892650937990        1.14371706362307       2.885751371914149E-002
 -0.973873258265702       0.402190463760455      -0.147754624725539     
   1.29086729318173      -0.620175861026784      -0.529378558617442     
   1.01958028737796       -1.08912047383622       5.099299360715650E-002
  8.630556885042950E-002  0.734646352273595       0.320187115292762     
  0.112450464825821       0.409505157106206      -0.815030431163160     
  -1.56634975517315      -0.375850421773945      -0.114236546871954     
  0.779510382215148      -6.134906952403757E-002   1.13009237594714     
   1.74223798795308      -2.904129211957885E-002   1.87516296801017     
  0.930190448243716       0.462293185638358       0.349245683488425     
 -0.192670920383706       0.319599501196460       0.568726970328691     
  0.339955141859971      -0.168005627232291       0.689806834030559     
  0.333069827549401      -0.430796249018431      -0.846187005504584     
 -0.224874237636454      -8.775946394941653E-002  -1.02479544143633     
  0.481243235878517      -0.805895338141327       -1.11101212513176     
  0.343862865470103       0.964768576582596       0.556786173111934     
  0.815330463148350      -0.326085476493729      -0.336036145434377     
 -0.840046726086255      -0.430934654794186        1.29056197819617     
 -0.755967480460298       0.175735967857542      -4.173630574034283E-002
  2.439230138340354E-002  0.136822804698818       0.383349209028368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0169485952814       -3.24920896553329        2.44050878093078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.54032197786508       -16.1557376196945       -2.86125491015335     
**************************************************
     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
--------------------------------------------------
  5.388360793456366E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76130714875834      -0.225152388798007       0.208713208305325     
  4.926389652978037E-002   7.90216925232052       0.112409126616542     
 -4.140287517283452E-002 -4.509486204567296E-002   7.96920482648307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20606125884309        5.14515113356186        7.89586666099798     
   2.35350748000049        5.03647352791682        7.94943249216695     
   6.18713588165513        1.13915398637091        7.68105309676371     
   6.24554759708914        5.20477229098067        3.77194601346338     
   2.33243713209408        1.10241026334329        7.89047087419020     
   2.26357548565371        5.09319134503973        3.88952725308342     
   6.39007317961983        1.25499539764047        3.74717320723372     
   2.44584342964183        1.26117155991747        3.95522985894491     
  0.394466851187007        7.21651649444525        1.82373151680476     
   4.27258052012421        7.20371559490911        1.92549868194344     
  0.422179206662910        3.31695165556966        1.63641468440196     
   4.37833910438319        3.23573681034789        1.83144117122571     
  0.512211334117582        7.16036837038524        5.82762695474286     
   4.24605513486129        7.08625940791932        5.78474564078120     
  0.391273977787335        3.31798138086570        5.84101521384089     
   4.29686889975139        3.01586846088324        5.76651228867473     
   7.61138421808125        7.19262115160751        7.99866157713481     
  9.567206538715371E-002   5.31362131523298        1.65378100082323     
   6.28049695706246        7.40959605789503        2.61436304142404     
   4.30858151460667        7.40204425614546        7.90367466974853     
   4.73504907040560        5.20920691206588        1.80119724241010     
   2.44796646598764        6.84839662609123        1.51958952146268     
  0.823885263505900        3.03355899623288        7.80682729313272     
  0.644231492636106        1.35236037898222        1.87002349673428     
   6.31322335270313        2.84269242480572        1.41560771575552     
   4.14405022812809        3.28442492456671        7.66414872805709     
   3.77160761298138        1.20504261468059        1.71696488665634     
   2.35495381814413        3.68965999813481        1.97485914016143     
  0.966662504642069        7.02926251727744        3.89168093464239     
  0.720861543317745        5.15897096628334        6.13967425367173     
   6.39065911064306        6.64390099817918        5.72714601039228     
   4.16067000713538        7.20455256443022        3.77719187151457     
   4.08483272167425        5.08069952416555        5.72559157576104     
   2.36090702096815        7.44386645579948        6.12641275915208     
  7.695222055908678E-002   3.35289605867780        3.70973731116499     
   7.68135619687708        1.10103632654286        5.90651309939613     
   6.15023987581653        3.53923809584771        6.17579797354335     
   4.79146034310921        3.17081318287596        3.85016640823964     
   4.68183070502150        1.10511920382055        5.57173000947449     
   2.32587467787117        2.93736312653886        5.51364371990084     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.292393045580     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.445302849416249      -0.101025070410499       -1.17764546324767     
  0.847611710219285      -8.981160370181967E-004  -1.00665393982104     
 -0.729458186824013       0.150518478030449      -0.116940630917904     
 -0.654811312333844      -0.612461227772012        1.42223246981175     
 -0.398232684883583       0.378716635859640       7.414512261647345E-002
  0.780828725247953       0.380517503689152       0.343273752565184     
 -0.317749818832478        1.17491038728857        1.59132500235494     
 -0.594257591612689       -1.11142419801642       -1.60086899732574     
  0.785173165607494        1.01668566643968       0.209446899227310     
  0.611810822530599      -0.111149217248594      -0.327063610745658     
 -0.546934213925466      -0.318736545711157        1.83536140634419     
 -0.228718333164309      -0.311760794022331      -0.646299649830344     
  -1.98898183600344       0.205191984526755       0.315168827571912     
   1.06166020171246       2.475680670901270E-002  0.592862861708843     
 -0.864016935138184      -0.914621940822258      -0.674598764313782     
   1.16191991157920        2.16611428379686       0.453429429040269     
   1.30117194386848      -0.605497820889535       0.764308236264085     
  0.331952365017799       9.325920649739591E-002 -0.326363009401505     
  0.815054076908623       -1.80065830908501       -2.57785889492046     
   1.55246066221570      -0.823351003966973      -0.428673349188058     
 -0.252906265643604      -0.316926808616748       0.241182432150408     
  -1.96635726556336       3.396614955405160E-002  0.347586699120521     
 -0.121785499039728       0.161605931411212       -1.17986360524109     
  0.642280458863942      -0.963103036023308       0.186955291616430     
 -0.647264410942705       0.342842403608670       0.747953181954008     
 -0.921370670832332      -0.841135138748837        1.68320175834869     
  0.823728327883280        1.45749601860238        1.27108906267177     
  0.776551060247445      -0.408280224563521       0.472977547370682     
 -0.620312509869301       0.193324363667391      -0.505833302146795     
  0.587614128737598       0.818933853476488      -0.403832456706983     
 -0.820307665456265       8.687146590797233E-002 -0.243945647357336     
  -1.41850759014630      -0.463470320530187        1.22166440759451     
  -1.05147319855805       0.851595071578545      -0.243253295572286     
  0.478564833085575      -5.476301383483181E-003 -0.400388503311934     
  0.961445582241900        1.09557571367091       0.108310397965888     
   1.35908674592352       0.283078226817323      -0.900351738851727     
   1.73336463546361       -1.12632954815488       6.387877560127344E-004
  -1.10990385267912      -0.134119796147009       -1.16774642774943     
 -0.924986587365707       0.187699006162711       0.344428815433270     
  3.832825533465468E-003 -0.138910548824524      -0.285309539198121     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4903331713607       -38.8268222619356       -32.5890631342076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3454947157200        3.79072187868155       -12.0666707013628     
**************************************************
     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
--------------------------------------------------
  5.388360793456366E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84220698212866      -2.314177666829983E-002 -9.180705372018283E-002
  4.954429125568776E-002   7.66577919732591      -0.230918076764520     
 -4.118221121144917E-002 -4.485452098605356E-002   7.92673153694836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71461573756375        4.52533925760036        7.21900094800771     
   1.63811554177166        4.44050545774082        7.51124079976863     
   5.76072560450517       0.694914926523861        7.28740217810199     
   5.84127457460733        4.36485229446296        3.29885645248538     
   1.64188444452883       0.666387239728093        7.73210608853418     
   1.98930174384761        4.45965155147216        3.57220777164927     
   5.91679146791078       0.521581045865004        3.48477930169378     
   1.99169687914970       0.651007599379749        3.45293317111479     
   7.79472238476529        6.30969066358264        1.39135506619726     
   3.76299114506445        6.42303827253110        1.43013810678737     
   7.69339840576457        2.66683150446250        1.50518134033943     
   3.79635267728048        2.62717120159634        1.45239090334649     
   7.80030799119405        6.36641994129892        5.28673596983339     
   3.89554474346077        6.35170824507198        5.39662568586906     
   7.72022184354846        2.56726774371824        5.40507519652955     
   3.75042285160315        2.55575917055666        5.45874689945617     
   7.47704543406503        6.44026989341259        7.32009207226791     
   7.62732929899209        4.48752493249398        1.16443736572472     
   5.79090817623521        6.47294168195315        1.63000211411520     
   3.83458465830618        7.09147033448705        7.39020947633961     
   3.78754496884815        4.49817797986356       0.946198358651278     
   1.77079403598632        6.26906599540667        1.43291136544584     
  8.378674123793062E-002   2.47351166602517        7.46123384092928     
  0.372504263806039       0.661517091630851        1.83605628178231     
   5.73268628197361        2.43440954854348        1.33980237000577     
   3.59084973342373        2.01303861443553        7.39372267909961     
   3.73932006416723       0.692325951112553        2.06325222777978     
   1.74636775272473        2.86146847791750        1.57699603757039     
  0.184915981681466        6.33470168517459        3.54116797860505     
  0.195730862520254        4.52673064214729        5.55246179515466     
   5.74355103657560        5.95499411781661        5.21543308647673     
   3.60360209482487        5.91974338317687        3.39730479398624     
   3.55325482039584        4.51963323538047        5.87409900517994     
   1.99609024553498        6.64365916661908        5.60698549131439     
   7.51521337720785        2.61387918413746        3.30326726791010     
   7.38123963867614       0.565859518961291        5.53011415689591     
   5.66452854382499        2.75850546824782        5.51527585861931     
   3.92448840931237        2.95134814683440        3.61930660709210     
   4.01768511632516       0.501066526758229        4.92241669193160     
   1.76900464797140        2.31306720528549        5.18277694675191     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.626674075313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.203647005678164       0.186487497927717       0.531229773660760     
   1.18390083323795       0.160053604269112      -0.276280957317769     
  -1.11594255952549      -4.925681353094579E-002  0.700349950516316     
 -0.496334521514740       0.541401641387122       0.169114861946121     
   1.05015438506728      -0.842671730633869       -1.07807430567928     
  -1.17710760594789      -0.166505397486087       0.408114644345382     
 -0.606067543609544       0.769747783850789      -0.105942993785207     
 -0.444186053355551      -0.706045949924714        1.99208029515210     
 -0.851830032197231        1.43117439400836       0.365781802818194     
  0.422452904020455       0.202058461927005      -0.687542669814868     
  0.497146577843898       -1.99597442797488       -1.88886821192072     
 -0.138521513881865      -0.802277800457054      -9.568400228330942E-002
 -9.619875843665512E-002 -0.163226089183449        1.27515270713207     
  -2.17083210075988        1.09618401778865      -0.336071701507501     
  0.135859656206224      -0.508204652608493      -0.749644638513153     
 -0.403488043265810      -0.597778286959336       0.576766734093803     
  0.151416384374639      -7.970760667386942E-002  0.141201648215508     
  -1.01577982428992       0.121589458204344       0.178435424105639     
  7.804065606473022E-002 -0.241404992586221      -3.411287668244679E-002
  0.983511280408078       -1.96809629175864       0.390429508346247     
  0.712202484338979       9.084776194542492E-002 -4.631356132682821E-002
   2.05441185362160      -0.563648557523855      -0.793564204433995     
 -0.780736504542291       0.159376149203862       5.079091065812237E-002
  -2.38014416302001       0.317525706878033      -0.915468343260804     
  3.850564894895019E-002  0.147194449315715      -0.394346205616413     
  0.290727646427428        1.45076954538405       0.199178204626117     
  0.220837057129064       0.361224925611024      -0.590214076838977     
   1.67064929447811      -0.194567799323351       0.530735116969713     
 -0.634225210321298      -0.179648078605813       -1.29484010666235     
 -0.234012146398205       -1.02668137048455      -0.270217129121900     
  0.834439101620106       0.309709144299295      -0.242991669475271     
   1.13234406972590       0.569497477946219      -0.479670329059881     
  6.614634305141781E-002  -1.10841706716392       0.407688492308776     
  -1.08222665264238       0.181475644205704      -7.134015656206959E-003
 -0.242640786298415       0.328693210529210        2.66167735416758     
  0.102045610268434        1.03801294048512      -0.631254563300703     
   1.41316417674288       0.181645700366459       0.781610015584577     
 -8.469233845580504E-002  0.154966711946219       -1.97852189548410     
  0.911429516392600       0.949656152746193        1.06533566517806     
  0.199473480899761       0.450779633681172       0.476867236417550     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5788674975699        23.8044978744938       -3.42781785995386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.69433271464985        27.7496327124162        7.80629173633776     
**************************************************
     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
--------------------------------------------------
  5.388360793456366E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76992164390902      -6.526983805489229E-003 -1.691494231350989E-002
  5.125313432822987E-002   7.90300865644636      -0.272100882199496     
 -4.138855590430545E-002 -4.507926589613146E-002   7.96644866083043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71050746073992        4.43648326803425        7.35150581119637     
   1.97804592897355        4.45093916180348        7.51766469367412     
   5.42306081422549       0.345183611670471        7.60163146061166     
   5.74464102286668        4.42371766933473        3.42468779249466     
   1.47197761264083       0.529571857816254        7.41084323632560     
   1.66438822030085        4.15845290696695        3.57754921849934     
   5.51378880276443       0.345169146897473        3.56494336490914     
   1.55237801741583       0.276508738232531        3.63048915895566     
   7.78100035622074        6.24379436051847        1.39672193127317     
   3.66292014082708        6.37261360585126        1.58356571258951     
   7.63380251595016        2.34081848025330        1.49904794079814     
   3.56080229286920        2.39677540149761        1.52870147231638     
   7.58753257000076        6.19216687678753        5.37167793468847     
   3.68534674955938        6.31770211435784        5.48660296807815     
   7.47038615372162        2.31821008061107        5.43301216601307     
   3.66508043326673        2.30080526255940        5.33467488223960     
   7.31114733035400        6.60696477716632        7.32227467792224     
  0.400016076074727        4.53383838150579        1.30726822775729     
   5.78374794108291        5.94033832774701        1.54329695659165     
   4.00637370683419        6.20414646551825        7.45589419500368     
   3.26091396093937        4.38814404837427        1.63349834092321     
   1.72272628322665        6.93251266672216        1.17433775199774     
   7.24261873318149        2.08260167193276        7.45637834413987     
   7.09109215994942       0.380855581125671        1.95369980959560     
   5.37473932997368        2.54516794958805        1.85890682561820     
   3.91639953132597        2.92449244419334        7.53379504501450     
   3.94026320077172       0.368242377835079        1.49569284131751     
   1.72359633721396        2.08774401247264        1.26926953895422     
   7.74437488056226        6.08620470306873        3.39073124667949     
   7.20398277589422        4.34993719968916        5.39039491694498     
   5.60291939058672        6.60057479451014        5.23554784438795     
   3.45230974284925        6.54070859690967        3.32128615139435     
   3.79160215288464        4.29882374437893        5.09214583485793     
   1.75695353999805        6.05730061830029        5.67670587856604     
   7.56841767337607        2.70127587407673        3.56874283289084     
   7.67359008519981       0.378396065821792        5.15770698668162     
   5.54916554068803        2.01443715979988        5.15991101628667     
   3.27007525162974        2.00185368624488        3.62832148653958     
   3.58125635612269       0.423817907081132        5.72861654790203     
   1.73482333042420        2.53167319621041        5.79225988577255     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.038474599103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.163469939634458      -1.090669360552908E-002  0.705116057755142     
  0.396086724495031      -0.515578734232375      -0.603968274800106     
  8.541155524616068E-002  0.114054831012296       0.114214925756674     
  -1.07558102448098      -0.151592429247635      -0.291859315053575     
  0.390013852281233      -0.853093582767563      -0.236147569812871     
   1.06436016281516       0.870811400257640       8.555913418513367E-002
 -0.532827619646672      -0.156901494770383      -3.821587213927145E-002
  0.534186731522980      -4.187705252162632E-002 -0.923450417086177     
  -2.49022640024111        3.18741599488241      -0.501410297984306     
  0.297557176235397      -6.432765758769382E-002  -2.94458462037078     
  -1.82529063680204      -0.267140206497031       0.516247734815379     
   1.21472991122611       0.137917909926314       0.109122856801083     
 -0.586695732279392        2.08045641901808      -0.118960520104160     
  0.509816210855133       2.200802021346777E-002  -1.49772827521120     
 -0.579027070059303       0.324754963809862       0.802558197658186     
  0.191334525611677        1.56351397173524        2.76574701545005     
  0.657530895820696      -0.326789647364949      -1.857383777213190E-002
 -0.339652437472570       -3.13730153903598      -0.411550541131981     
 -0.535644127343862      -0.449619560740930       0.396293997031956     
 -0.749416318930748      -0.748186250932332      -0.374842877599316     
 -5.606433189736544E-003 -1.609359118932640E-002  0.732902004300220     
  0.744667750450142      -0.609204230834276      -0.237513502102392     
  0.257141555974760       0.309240730598424       0.725070689617966     
   1.62602347625545       0.729274922283178       -1.09467207489983     
   1.50059294002619       0.712338057075021       6.499342607433897E-002
 -0.171170090735013       -1.09459975280651      -0.361174918792383     
  0.217472039085309       0.312791498771146      -0.306024670133981     
 -0.580011262948863       0.119511244293678       0.226056289506547     
  0.633342429755344      -0.647124074110114       0.699147973753829     
  0.215375556376795      -0.920199196815729        1.17792433259133     
  0.347641440788565      -0.871472977866658      -0.166353517503376     
 -0.209982574587628       3.008903915080375E-002   2.47393673959471     
  0.380661565830715       0.514130565888971       0.201114391999116     
 -0.361532061571209       0.425356571078839       2.561593976277314E-002
   1.11013996123595      -0.511756325898201       -2.16701833296328     
  0.364383835475490      -9.611165039166651E-002   1.05906178528551     
  0.645112800871336       0.863211408076056       0.692800652363257     
 -0.635737423145161       5.674246859761979E-003  -2.55753637482660     
  -1.41980749742463      -0.935833884524046        1.24393192629743     
  -1.12554659131708       0.106637535029034       2.883906904079438E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5185429392896       -35.4370320259173       -30.9280825474730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.486671326719065        33.4698580290210       -2.34492275605590     
**************************************************
     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
--------------------------------------------------
  5.388360793456366E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86127439695262      -0.165172117327613      -8.234179111040317E-003
  5.052082733844698E-002   7.97564277075222      -4.137751656377892E-002
 -4.032595677788891E-002 -4.392191243182068E-002   7.76192010933408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50525043882095        4.16995609076814        7.21545180304638     
   1.66566081582529        4.18983494557203        7.30339358982082     
   5.41898265003651       0.209260994728995        7.10377899114149     
   5.38521468183870        4.19289391951593        3.22508982375779     
   1.48574066087728       0.133192248752337        7.18467531653883     
   1.53013090709279        4.08910831817542        3.48866333990971     
   5.32126508123693       0.175068024840519        3.37019688399638     
   1.43691897388085       0.137867636948883        3.19621646065709     
   7.45022987819640        6.10857051013917        1.36112220377242     
   3.48715112678085        6.14176606248515        1.48451166235906     
   7.45183908623270        2.17883611757915        1.50014780338733     
   3.41927592107309        2.19330201715676        1.49034969493302     
   7.60141398609486        6.09723425758992        5.27796571504447     
   3.48871775681403        6.17201979373811        5.26670502870028     
   7.37213533659941        2.15937368607526        5.22693095644248     
   3.45080211114568        2.29787320506652        5.45231869903183     
   7.34430807065829        6.45832082903317        7.29191672877836     
   7.68641446216080        4.22432443964564        1.13258895200325     
   5.29887908262813        5.89955033496318        1.32155579138878     
   3.43418087377518        5.90611828497795        7.54330371998489     
   3.30357053841264        4.24734238017592        1.81939479503561     
   1.50152655034943        6.72310755939290        1.27364135661651     
   7.30494507579436        1.84808421874954        7.32576616599647     
   7.01188888448941       0.149837210799238        1.70954225784258     
   5.43737536544521        2.74962402828263        1.49591613301564     
   3.49238458636291        2.41378366702628        7.23211308873649     
   3.88485536712365       0.321607901229741        1.18424949038162     
   1.47530686739048        2.16610981472171        1.58790067230799     
   7.44663136985572        5.76296366303251        3.29672396659369     
   7.47741800104767        4.08750736809418        5.63960591600110     
   5.56935695156703        6.27368245239954        5.26111392167541     
   3.53006539173944        6.52153897115407        3.35266603661523     
   3.67350917945021        4.29021998194556        5.18031248225987     
   1.61727963080456        6.07044418360115        5.56298767412633     
   7.48653615111041        2.50582293751762        3.34437872375645     
   7.44318491066760       0.147938839744654        4.97790775426837     
   5.35868350867693        2.15300641707247        5.26091412162938     
   3.47412710166566        1.74975641571500        3.44073722219005     
   3.39215495203390       0.197497736860221        5.77374582204016     
   1.47206740227339        2.55364084081630        5.50142164444137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.710136576839     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.621395891956331       0.311318029376298       0.147666464887247     
  -1.08162857643771      -3.632600302087830E-002  9.047017537240064E-002
  0.542933086779371      -0.429400043432746       0.806554186537920     
  0.580532288562145       0.814413796105121       0.806029189821862     
 -0.122170179512020       0.806554367505504       0.261809492220897     
 -0.289192551117670       0.359332749795253      -0.109257750162426     
  0.539009736165342      -4.184482800600350E-002  0.130844939748238     
 -0.309401176977491       0.578714619097543       0.348159060677241     
 -0.763837744436737       0.769550359757015       0.674420162565328     
 -0.590608797487124        2.06739031378135        1.45901529564630     
  -1.50714414645474       0.108874076144121       -1.27714510352486     
   1.53500472297712       0.135694957577486      -0.187000850247021     
  -2.49522781161396      -0.326630905847035      -0.138389999178938     
   1.13159965951967        1.04663455025409       0.840091714949297     
  0.235137080043336       0.126717447211340        1.83777878610210     
  0.369073648079228       -1.25135149423147       -2.13420753054611     
  0.313415363473116      -9.430447732962995E-002  -1.26762843943487     
  0.556124946132701      -0.544920740832724      -0.411312323089461     
   2.81371907516951      -0.771732350382377       0.916245974705432     
 -0.369276518855125      -0.748874886806460       -4.52786191293900     
  -1.13236624588633       -1.23125844448438       0.427725754081896     
  0.473090133219189      -0.283691113207032       0.766543636835525     
 -6.842658560394139E-002 -0.200075632391100      -0.405324477090801     
  0.464632722781798       0.327009619167727       0.455213045154328     
 -5.340823724107011E-002  -1.33488020915942      -0.601268100542490     
 -0.262612262503686       0.816752560765826        1.99122432541568     
 -0.837019342965355       0.180563361190305       0.405948298406815     
  0.851250711260928      -0.824847836551689      -0.545653059342819     
  0.870927885245531       5.763618040898758E-002  0.507050579371127     
 -0.583616649832972       0.525539655094658      -6.080707729068219E-002
 -0.554491335531751       7.920986469836067E-002  5.062971508053522E-002
 -0.855521033562675      -0.127287766750047       0.829765562454942     
 -0.147988551011568      -0.604067480442003      -0.502721836165947     
 -0.571177445292777       0.268569123571073      -0.708101113298713     
 -0.350255139683258      -6.202521047567604E-002  0.468604199469490     
  0.837108953681939       0.167892497032232      -0.121047422092955     
  0.927894126971984      -0.254504940360393       0.114012962541276     
 -0.951439919077493       0.666122598546329       0.146345668858575     
 -0.223173286589492      -0.406842780668477      -0.577695822628407     
  0.452703773940142      -0.633337130963468      -0.918078490020894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.5676410410133       -53.9411772157336       -10.2207358128779     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.3913680201445        11.2452092803477        4.44920714319420     
**************************************************
     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
--------------------------------------------------
  5.338755595853906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76998306994609      -0.124753400450760       0.103493000956785     
  5.023269785560014E-002   7.96230315016414      -1.842357432392160E-003
 -4.007913651560663E-002 -4.365308265536393E-002   7.71441226795229     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.60713349493430        5.36861665499807        6.85839454106429     
  0.806726526127950        5.26284002718478        6.78804307633124     
   4.74182342024994        1.38598578854311        6.97159198525684     
   4.73629736617007        5.37021302756998        2.92535571758271     
  0.977554833579930        1.24143926870322        6.83258276009494     
  0.759822350855468        5.25545992162084        2.92095804525535     
   4.47206522441559        1.41007962839503        3.03016811505026     
  0.634262725881454        1.51272120056372        3.32459644539366     
   6.60091291531937        7.36954038701757        1.12206806586043     
   2.85258347676599        7.31226028685218        1.00061506198160     
   6.65099305930323        3.23355922362025        1.06576428817011     
   2.76870733112860        3.32603875509727       0.914155237946377     
   6.70380954111748        7.15668605878386        4.89478608809677     
   2.88382693390835        7.14518440860484        4.71938768697845     
   6.64457547678862        3.22696965434601        5.00992667462217     
   2.68516736902657        3.37968406377856        4.95786721056412     
   7.07151740922777        6.94186919818775        6.77173005854792     
   6.60067620384942        5.36328939640732        1.29756363316326     
   4.77460606466604        7.37739774673680       0.497264342024447     
   2.33777482334147        7.18384089752380        6.91734251553275     
   2.80067965493110        5.30920650651608        1.17404281179550     
  0.818399422739209        7.11885696574855        1.47891004219816     
   6.23995984501332        3.57197668657669        6.85672512579247     
   6.66130581221465        1.23100778203840       0.744824621927500     
   4.84718539529393        3.11396081838238        1.27204245581560     
   3.36831817523856        3.46673362628856        6.82022716954290     
   2.87660267792054        1.39019207355273       0.682578240549281     
  0.789980347113748        3.44113683393791       0.774495910820795     
   6.22333758109231        7.64937110366217        3.03617224918765     
   6.48188222003530        5.20518797037465        4.34809275412591     
   4.73301626489893        7.32157543787527        5.32001197183669     
   3.36050888546870        7.31982933789206        2.95972743301277     
   2.92986621760788        5.22505077368472        4.84457148879678     
  0.969311569523648        6.94230474879441        4.53408524972123     
   6.83671686473377        3.09317158400583        3.01185898571640     
   6.99850346212995        1.04843149884539        5.20214434436759     
   4.65661378118871        3.03792754072556        4.55061316678200     
   2.12318528059184        3.16283481782304        2.94913545338231     
   2.60306626019051        1.20722586545475        4.85472418269942     
  0.735800524332173        3.41665758628512        5.24387491614352     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.354935314768     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16198609077976       0.558825786251066      -0.205867844518119     
 -0.508539534662521        1.20842099612405       0.933687556104218     
  0.385991764771035      -3.023873944582205E-002  -1.67625675832154     
  0.211115450020106      -0.684338167263654      -0.410213157522392     
  -1.19841409942885      -0.870935555471055       0.456187255985903     
  5.052587264977206E-002 -6.076684123638766E-002 -0.867527601764929     
  0.776073799309907      -0.167788942578026      -0.299265698794566     
  0.136435312052812       -1.87357795872768       -1.99950552854365     
   1.96750028584595       -1.71326897250852      -0.444384508201224     
  -1.11281513682023      -0.323545476314950       0.848458841745153     
  0.819666521034563       0.451222906915206      -0.160540656454081     
  4.275157293521091E-003  0.577352952610393        1.52830990179980     
 -0.261203517792533      -0.534694459271288       9.101996376414836E-002
  -1.09014908875230        1.21908226120830        2.45869079964921     
  -1.72496323319872       0.398910580293027      -0.995500565749081     
   1.03274681285289      -0.983264313509193       -1.29220027813368     
 -7.132216883260686E-002 -0.555890879380595       0.509366945987355     
 -0.642116951148443      -0.484286190802060      -5.014897060195753E-002
 -0.848496895616567      -0.185641438383852        1.29928924159175     
  0.315772166349562      -0.581806865827723       -1.22334548962471     
  0.551581197681058      -0.653365414479369      -0.519412004845527     
  0.584718046698821        1.51198806666221      -0.543768991482094     
  0.718808138096259      -0.142334113109407      -0.646409704321810     
  0.832804160195483       0.791991729130733       0.152726674897663     
  -2.24454100496943       0.461854860474298       0.582278008760478     
  -1.86315266824894      -0.774910706866911      -0.262256913439357     
 -0.508848191747008      -5.810048281931642E-002   1.02768703460917     
  0.462556982207609      -0.174358482662854       -1.38008842102874     
  0.148550128532628      -0.305570595638064       3.680057491438926E-002
  0.309461734596751       0.248119314446071        1.99617439149498     
 -9.602285712828269E-002  0.178947128876674      -0.174529304589046     
 -0.572592357384060       4.430854513376121E-002  -1.67760886423721     
  0.369463177561142      -0.203520264793818      -0.147654882507987     
 -0.339918990306376       0.520256867468549      -6.570860252508443E-002
  0.273927881938040      -0.772311870949227       0.702325286014704     
 -0.564820304120365        2.03989652485987       0.806138349016101     
  6.343602896762146E-002  0.688970198481094       0.810099603815815     
   1.77605398224842       0.601220140233355       2.066725513781267E-003
 -0.196080104287784       0.730458913104050       0.522160691600462     
  0.899659351846734      -0.105746963253185       0.271365338540701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1843847816118       -3.14269707557946        30.1998838016748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.24716240353055        5.60863148402331       -1.45585712089288     
**************************************************
     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
--------------------------------------------------
  5.338755595853906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80247103781759      -0.114331948977328       8.626413124787535E-002
  5.058835819248549E-002   7.99956331357202      -2.522320132515059E-002
 -4.023211461947310E-002 -4.381970215848176E-002   7.74385741731217     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61729967146088        5.44666974874857        6.84998356439756     
  0.790855164924317        5.28855660485614        6.81054285382760     
   4.80191190258573        1.45353584417873        6.92976677899652     
   4.79250702405763        5.40157820731947        2.97507049523619     
  0.909446928071775        1.22825772656864        6.77004327030781     
  0.757030195902146        5.30310102581349        2.85130563514288     
   4.47655683424572        1.40605739389269        2.99537524005910     
  0.687635700561052        1.56678500290711        3.37166734912695     
   6.67111010306149        7.38122650204855        1.11469068959852     
   2.83664860517536        7.37012817016262       0.979016674450448     
   6.64698792941358        3.23562419753447        1.08712069284695     
   2.76167269227364        3.38681877992910       0.837595817973257     
   6.79419452033205        7.23678626537888        4.93053413768264     
   2.80125823573400        7.23419500168487        4.75889082279603     
   6.67722436017227        3.26422509793900        4.97808849809753     
   2.65543830825101        3.29781910351122        4.89961791246913     
   7.16295207489672        7.04680620626478        6.72184334277738     
   6.67397818185527        5.35559753387551        1.18635144112474     
   4.70580546152945        7.42424560887285       0.603387627979832     
   2.45479226820984        7.05126078507174        6.73746237400980     
   2.92907271818391        5.39581244887345        1.16184690236252     
  0.930883609067732        7.31441710233540        1.46131631386074     
   6.23585408901608        3.60531933057696        6.80265255925790     
   6.73041352258987        1.33441398687447       0.523999842715838     
   4.68232384433884        3.34682217084795        1.42863114567033     
   3.12252781999026        3.49747768046525        6.77438973044930     
   2.84840214285707        1.41715085780644       0.857430771588483     
  0.761424719341079        3.32536980289468       0.396402685379055     
   6.25475846607269        7.67893464398461        2.94248999935350     
   6.50232086717358        5.17316135213254        4.69633320338774     
   4.66741266639870        7.63221337479499        5.21482814948455     
   3.29010868977760        7.47434600357605        2.90342301049566     
   3.03757787303426        5.27530572833559        4.86692482849843     
  0.855174423105896        7.04264803134108        4.53709865050621     
   6.82227576603422        3.02047458386408        3.00964036654677     
   6.99077590147685        1.32122988018315        5.24348848754379     
   4.76383696849456        3.12679745625632        4.69385078078587     
   2.35964593508469        3.20536983207419        2.93011595869455     
   2.47274205184716        1.38565450501539        4.94073376594761     
  0.862815596432856        3.48105648959309        5.26741244757697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.093186888094     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.285078074444603      -0.242231000561036      -0.573956701012734     
 -7.595163585547908E-003  0.368447730294856       3.470293431857531E-002
 -0.769727246539726       9.532490224123348E-002  -1.06748689587939     
 -0.748458508537995      -0.445395101029585      -3.476051693642879E-002
  0.143286903161188      -0.286128517360195        1.94086770415921     
  0.663926440806519       0.303177548162004      -3.632115864194673E-003
  0.368931753602974       0.715605869975877       0.197417747604297     
  0.381850176967261       -1.62798795480475       -2.51332442005456     
   1.25287524072977      -0.272433570546870       -1.31456284779487     
 -0.754537230914336       0.133450661722639       0.206636359039791     
 -8.142424954492256E-002  0.752254858892170       -1.73784475595367     
 -0.100641898951072      -0.505582408355989        1.75710228764004     
  -1.67738588274961       0.874530227219254      -0.631301632149690     
  0.169892977237230       0.647586448609647        1.44938626379835     
 -0.798336191514466       0.313830256038769       0.182400480883733     
   2.51083304056439        1.42246994846878      -8.172216047899430E-002
 -0.770613614343429      -8.879069336020121E-002   1.44972262786410     
  0.138832036624088      -5.666377806963000E-004  0.752778642501162     
   1.02794609239230       4.896880744449332E-002  0.179042677565485     
 -0.121928229165165       0.356634223748338       0.335513103365059     
 -0.439302754465463      -0.466987547722492      -0.190962469199761     
 -0.857556853723698       0.268894283535776      -0.429826864960279     
  0.258261128903695      -0.214911948177164        1.00393433408488     
 -0.328440752488613      -0.575389637854597        1.60122265221043     
  0.610255805124077      -0.251803697263511      -0.433012963515188     
 -3.135863907811343E-002  9.611178718369291E-003  0.342783719769667     
 -1.366445364316913E-002 -0.248025422695550      -0.383500760513871     
  0.422931522994394       0.519233058029226        1.25539347373446     
  0.715316528205204      -0.523965847558254       0.718755845211952     
  0.233922613906235        1.49879311979565      -0.556032758780093     
  0.981837289201188      -0.624143051809905       0.200738863378217     
 -0.697124306696479      -0.567076023922244       0.108576705149098     
  9.718942502202325E-002  0.212763582458918      -0.897827465159125     
  0.321411482238887      -2.802364925898328E-002 -0.980544127946819     
  0.670782790164952       0.415522198897582      -0.167541584901833     
 -0.570940667396255      -0.925308797161714       8.668233039837783E-002
  -1.05723132132385      -0.623249324481190      -0.620492059470402     
 -0.398583823683618       0.590691881879468      -0.404884946269086     
  0.281388992016489       -1.09301723317594       9.356503683590988E-003
  -1.30380961673130       7.205164939151136E-002 -0.789692403856045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4867636399838       -39.6426958684914        1.00643885851220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.64157602700186        6.29216895008295        2.27720815826791     
**************************************************
     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
--------------------------------------------------
  5.338755595853906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85413221445994      -9.478288910719850E-003  8.854204671311476E-003
  4.990493142767342E-002   7.92431257689898       1.523942394865857E-002
 -4.062079478484766E-002 -4.424304180250773E-002   7.81867038228191     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.67308814973984        5.68435455041425        6.88151627289688     
  0.686551286361851        5.24205922665407        6.82789690198901     
   4.79492525643048        1.65636011456272        6.74929072421387     
   4.85992836150179        5.48884924296600        3.04770902659260     
  0.681216957105526        1.21955829800879        6.93348802067997     
  0.824244763924233        5.32618433655723        2.78073538117358     
   4.61602065222759        1.40082087977371        2.76905791192655     
  0.840849686183484        1.39622462579333        3.04294228788322     
   6.73243167432119        7.44315264175762        1.13092512139965     
   2.79715886538692        7.41732566221667        1.08214311472950     
   6.70479253201996        3.50651705027469        1.11027686992444     
   2.78234122920586        3.41417875456685        1.09358743486536     
   6.59694593879681        7.43319461571848        4.99525410058430     
   2.77075375152724        7.42882744630735        4.98701796385546     
   6.65329927259321        3.54091306452794        4.84955116047542     
   2.81673939631574        3.56315324363586        4.96162984384930     
   6.83004125747365        7.12865142993902        6.90793883762291     
   6.80815795234014        5.56764147997501       0.994839716306869     
   4.66143989147703        7.08943474041737        1.01765600319208     
   2.40665316298466        7.48725706722553        6.83831361723513     
   2.36290782439543        5.42924452407104        1.06054083889562     
  0.764033185016933        7.66268769366411        1.21883402757610     
   6.30371502453781        3.71479080937645        6.82667467779023     
   6.49389021714220        1.45035424681838       0.904836954805499     
   4.68489653745428        3.43630559893748        1.28241395021379     
   3.23043624708908        3.57305195850336        6.95870426704039     
   2.91074229845932        1.47558630392042       0.980273598787749     
  0.733670037695610        3.36073436992505       0.806569900718753     
   6.45667928175515        7.57964813769543        2.97303547293880     
   6.11388794173992        5.52050724716021        4.71479311454989     
   4.62928257094659        7.55695814209806        5.30942540479485     
   3.02181851027960        7.57668704635988        2.99235616337150     
   3.07639281059064        5.48970341787993        5.10463698352819     
  0.749326873531789        7.28115214670732        4.93177227724233     
   6.98690360028023        3.43982619472855        3.00713067239861     
   7.07328463289300        1.60405186959247        5.15722125067311     
   4.76923974233142        3.07109256866643        4.47047633050671     
   2.51495254388817        3.29782129687326        3.00401216902112     
   2.44137094709970        1.67736122724324        4.99650975484897     
  0.841981223541849        4.00331178701289        5.19637496253736     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.539438863998     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.256531026326064       -1.60310447151781       0.502057114914016     
  0.367310435430436        2.34189407805163        2.23180624534716     
 -0.821082981323479        1.02265267916876       0.277243132957860     
  -2.02298185825529      -0.411252613752737       -1.94440258350799     
  0.812068321639673       0.180751241467708       0.156505610810415     
  0.334765090891698       0.134799825651666       0.639023029483789     
  0.425667713309896       0.701291233749391       0.279810842494721     
 -0.172251034812372       0.454518293788856       0.520700567223711     
 -0.828894098492446      -2.900030153752838E-002  -1.53355859579455     
  -1.23277012888162       0.137258718914234       -1.16921476479639     
  -1.08802594753317      -0.200823021571925       -1.67785321737143     
 -0.250296702600792       0.677807744184002       -1.08270276344535     
   1.16254296758998       0.288143230749204      -0.416663835936918     
  -1.00144579677817       0.149052405850736      -0.104137941475115     
 -0.185061825028381      -0.664015931491334        1.10568139892349     
  4.360167890759105E-002 -0.859527107462368       0.168405398040039     
 -0.132556775383716        1.01936481497636      -0.345209441186136     
  0.435114347202363       -1.77115803419882        1.64876021957028     
  0.132018672002570       0.688347594966417      -0.212312298274488     
  0.695094795075461      -0.641079155597947        1.48074273288498     
  0.743818722783903       7.446397934799676E-002  0.374825231918609     
  0.994871040914566      -5.597423431672368E-004  0.712973029631773     
  0.253964912455893      -0.203479628871488      -0.280817784160136     
 -0.200365688442618       0.467781305813153      -0.254214566461517     
   1.09773150240389       0.712510874996826       0.879045720334127     
 -0.407878009065810      -0.361657311588386      -0.642246737067895     
  0.152004744653886      -0.291636890872332       3.243979471975329E-002
  0.201455339347885      -0.240257849227004      -0.234545992849179     
  9.588325828804166E-002  1.142715883660075E-002   1.57348792925130     
   1.96686876058799      -0.342750265631768        1.49453368175390     
   1.13895192399123        1.34161815784251      -0.367872079382752     
 -0.643575126579012      -0.300362724963633       0.969168777475506     
 -7.266484145819394E-002 -2.991302540966061E-002  -1.34357665651411     
 -0.264408972314388      -0.197899290439673       -1.47132701091604     
  0.462691656566980       8.412438071715135E-003 -0.227001499933620     
 -0.756981285232711      -0.577623226171568      -0.301819217166614     
 -0.232969764846999       0.442529259678803       0.945948234586082     
 -0.763246146812114       0.693506730710638      -0.225972341235402     
 -0.187967938951442       -1.24442532553646       0.247753723627387     
 -0.519189140367683       -1.57828387484690       -2.40159198411998     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0217355147207       -37.0375554175174      -4.780472879947183E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.28363573312562        9.16413615966016        16.1055512436819     
**************************************************
     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
--------------------------------------------------
  5.338755595853906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99397891587163      -8.082535135126712E-002 -4.079504819889954E-002
  4.791576739294064E-002   7.67833583565297       0.100058082475343     
 -4.064417480189406E-002 -4.426850666821278E-002   7.82317055637005     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.78238892846236        5.39255296409775        6.80180984865769     
  0.872630662331118        5.48684798264663        7.01336684567966     
   4.56749156021462        1.61642938667627        6.70355876891685     
   4.63074166066936        5.50165899979298        2.85787748983495     
  0.661760164589582        1.62114410009404        6.76542842619858     
  0.688835941087203        5.28047408813921        3.21362766484893     
   4.84396251473535        1.65251681005417        2.87636740560711     
  0.754635246049402        1.59916334709304        3.09327329585966     
   6.80464721932132        7.22898214057737        1.04801257077466     
   2.90917776479664        7.34852910841244        1.01169998528294     
   6.65594903915463        3.51262191808332       0.836639831328979     
   2.73906206369735        3.52937382111827       0.986994005485458     
   6.75159894654929        7.17091645872931        4.85915871024923     
   2.76995383947886        7.38698528120131        4.87994674038960     
   6.64340933183722        3.35986214312655        4.77738537558034     
   2.72177066606292        3.48058306576868        4.81901535400885     
   6.88232876108856        6.70013941359236        6.84993735545190     
   7.10219720687929        5.37343022589008        1.33869587018898     
   4.89902405997579        6.94644386988475       0.903420179899789     
   2.87042926532932        6.89366322753771        6.91671142745579     
   2.68656296904474        5.34847192732831        1.30472952422909     
  0.843855756268139        7.27764313102595       0.841361801274744     
   6.57918870534310        3.64987994071878        6.77561975531175     
   6.23371481685917        1.25318996962623       0.655046824621255     
   4.70309701158864        3.62667693743788        1.42320427543113     
   2.80796571905720        3.73429114622930        6.86691714241509     
   2.78524803614543        1.56796968727320       0.680096101141003     
  0.736005576615506        3.27276657023437       0.756930138534604     
   6.61724147704103       6.084146824434154E-002   2.95027364416889     
   6.64805920376724        5.34920307363199        4.46923075382939     
   4.75658026135707        7.47329536922099        5.08249819038451     
   3.04263721848099       0.146677873425106        2.93467576631019     
   3.02468470718596        5.46736608962431        4.53256025801197     
  0.777104885057403        7.18552072353459        4.83543604817147     
   6.97355368187905        3.25982536324011        2.81725378763798     
   6.90553073750455        1.50819163330858        4.92214783110647     
   4.70790661360378        3.31985455856482        4.87989752914156     
   2.46593985468099        3.12083778285370        2.95005706186624     
   2.34888662073867        1.54079639159443        5.10344025963576     
  0.698610181811421        3.48128578866989        5.04410068405281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.798041667993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.108232698453626       0.522992378841733      -0.633669585957997     
 -0.485423950362287      -0.552241809594639       0.346562888042577     
  0.195789724087320      -0.562246890910267       0.228347558065543     
  0.960926016886272       0.311836722991795       0.192487246404848     
 -0.330988427480177      -6.795760683125283E-002   1.06327092203539     
  0.342705440383406      -5.425326006167196E-002  -1.07386253154846     
  6.579519643418281E-002 -0.151941359136683      -0.162720935124072     
 -0.630213966696043      -0.570953244498587      -0.873352027817548     
  0.775917506787508       -1.20732957015972      -0.575935056288763     
 -0.777411055048022      -0.165695771601552       0.506675710489576     
   1.24488463883566      -0.305633484199641        1.97055602388488     
 -0.636226660350881       -1.38595091099394       0.213999723029611     
  3.073407418870230E-002   1.39293732233307       0.927297937756318     
  0.681981561392719      -0.956412074114752       0.668841085633382     
  0.811386393041115        1.34356335325564       0.572842347245428     
 -0.270231421102375       2.159375142657969E-002  0.983748563532472     
 -0.274319262445502       0.706082835211593      -0.518216618958741     
 -0.711557193823107      -0.823826450728849      -0.332231646241496     
  -1.31157873396201      -0.273518827327511       0.350654140357963     
 -0.496179564703926       0.653974211283715      -0.675094029057075     
 -0.602070209252551        1.10070952249857       0.423119771192635     
  0.212879323672520        1.32457695536964       0.720100578777998     
 -0.378160446981782      -0.604502541017660      -1.411598830819208E-002
  0.447750403889539        3.52208599499732      -0.848498346621972     
  0.324161556358868      -0.142892229451992       -1.42547787687031     
  0.663725474037118      -6.322263443652194E-002 -0.722877427761058     
  0.893077233302078      -0.227626745263244      -0.414995357516184     
 -0.347221242519632       0.196633465272823      -0.338266520952733     
  0.218084833486923       -1.06919840978588       -1.39496348894775     
 -0.636570389676057       -1.06416371238594       6.242256227272609E-003
  0.326599812405456       0.289158408693170       0.448627791866896     
 -0.788064647619272      -0.868984912303693      -0.784737752631229     
 -0.692186178743939      -0.877224818827957       0.188637958645403     
  0.270680349263427      -0.311624524025738      -0.128097226834339     
  8.079519189707828E-002 -0.679667371855122       0.220607033564340     
 -0.363380515156869      -0.462665356812585        1.29394751424869     
 -0.511579054677840      -0.466227258681821      -0.553032095626976     
  0.763635332726032        1.05233841397568       0.191220041231003     
  0.843746448480424       0.481266229506407       0.428161101157536     
  0.196373833238619        1.00368422696692      -0.480435689203206     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.4594701278674        15.5474435132262       -19.5915296621584     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.09696917132498       -7.09512134108356        4.44903341793311     
**************************************************
     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
--------------------------------------------------
  5.338755595853906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00294473050537      -0.105740090497561      -4.708869705466151E-002
  4.799661685198467E-002   7.70641504219477       0.118715015238020     
 -4.061390299347997E-002 -4.423553545501380E-002   7.81734385373916     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.78262594163747        5.45220546785870        6.76359351570789     
  0.936903837993749        5.46233552957013        7.09746697787317     
   4.61951005134219        1.46758371244639        6.71081650703002     
   4.60505861245951        5.53888896661502        2.77678382573611     
  0.645794104846921        1.70760899039878        6.74739897775964     
  0.641284935520174        5.32542467029591        3.16618079723039     
   4.85169737917351        1.66301058665031        2.87648350327290     
  0.724111530814007        1.63970108523955        3.11373841810544     
   6.76908645387106        7.28072841847123       0.983920593708590     
   2.84638520129261        7.38183912477039        1.02193689353040     
   6.78747228146983        3.53522539208848       0.816455415384246     
   2.77823118918765        3.48851563813508        1.01842435463736     
   6.74478956907121        7.35348199456074        4.93167360426339     
   2.81549287727964        7.37640992861611        4.96555785528510     
   6.74229064347581        3.44640235888958        4.86090726518151     
   2.63512115704524        3.55711679429514        4.89826596297445     
   6.84197104826046        6.79625448594592        6.91001557376893     
   6.96322460030381        5.40096298103057        1.47484853081840     
   4.72437452303292        6.99735766337857       0.886660039873396     
   2.81609044081384        6.94318747006110        6.84478333371893     
   2.59634425494495        5.49746879959237        1.26657860837392     
  0.855416069218688        7.45245276274526       0.809953146686082     
   6.54729489297016        3.57060816681445        6.72903540390221     
   6.08040054098256        1.65497086235989       0.587120762392110     
   4.75927738356701        3.57403848671686        1.29060031331413     
   2.85305292388201        3.65311696112355        6.83907534757454     
   2.67537603202987        1.59133175391257       0.905879739736222     
  0.671272033372022        3.49865636824090       0.698436911052275     
   6.63449947803122      -3.659940401500789E-002   2.71833437516839     
   6.71799468979134        5.26351846867795        4.45026040988439     
   4.84594614893792        7.47006487960805        5.13807649486540     
   2.74767693548521      -1.443605012119769E-003   2.90796623807531     
   3.02773567992550        5.37354639106521        4.46503274707068     
  0.848666070653559        7.29792234058356        4.78805800088689     
   6.97187680755040        3.00467682880655        2.80262759992400     
   6.72975351087479        1.46547733640850        5.04889370797093     
   4.58025672188845        3.40904851520613        4.82442007034705     
   2.43823767683054        3.42293878999142        2.92006455744773     
   2.43752098354918        1.58315254346076        5.18270770064138     
  0.732909950397239        3.52053902120009        4.94844777912841     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.488116016117     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.584646520839740E-002 -0.970230221665511      -0.617714761508624     
 -0.662614529880567       0.497637438022293       2.217637837165673E-002
 -0.637680011396399        1.26721987436372      -0.317144867022557     
  0.547927391970496      -0.715443919177964       0.685166659219003     
  0.371098860224124      -0.621677425210690        1.09209294177140     
   1.29660545200393       0.699917743391277      -0.835735139795177     
 -0.301783808266416       0.342840819490902      -0.393069048459475     
  0.959289767037846       -1.14775103622594      -0.955479707162554     
  4.297800106943386E-002  0.115062246181882      -7.830534326933833E-002
  -1.43096280879861       0.723851964681199       0.317045395005457     
  -1.75928444822550      -0.582966598099739        1.18736603008466     
 -0.730463660936439      -0.130468940062247      -1.946079108509943E-002
   1.18717914766343       -2.29061469999802      -0.752340526305641     
 -0.687780119196385      -0.552938564750228       -1.45698346261118     
  -1.24677494687914      -0.446660829545388      -0.611631518475850     
   2.08731458697053      -0.678699204839245      -0.172398915739379     
 -0.282187950636512       0.361664311024729      -0.905397367020142     
 -0.218418527794200      -0.311178187979565      -0.993040845449909     
   1.08235282395171       0.799859443059458      -0.101774901205663     
  5.374013616725000E-002  0.377504902735803       0.150536698077849     
 -0.206883019493297      -0.879474959348200      -0.195336060581255     
 -0.989230120734305       0.542913208887180       0.123291624751495     
  0.124730888212689       0.526710221212185       0.551761104778456     
   1.98811552359262       -1.29519716216852       0.410770854399906     
 -0.500292224289432        1.17015318986318      -0.123658763822337     
 -0.163396867152328       0.601290240939455       0.334726885655791     
   1.10141463985077       9.975032484101273E-002 -0.990183663705204     
  0.790853230812885      -0.311078663865867      -0.362304854230010     
 -9.768995472006277E-002  0.149574727163201        1.19066937088981     
 -0.674946540456691        1.10021035459950       0.696724019987060     
 -0.878711460520951      -0.451886291656514      -0.416772621919673     
   1.17965844678005       4.791728644594540E-002  0.187831404333993     
 -0.794721996067487        1.84491434789746        1.42898654967403     
  -1.10207456324365      -0.206729707329346       0.481319413019655     
 -0.171469102719078       0.683922606260868       0.568913829935356     
  0.577053028747152       0.934995989937557       0.604377563134008     
   1.37430659888276      -0.899610042101382      -0.475817412273443     
 -4.684828598302554E-002 -0.677764720825186       0.353080151353792     
  7.114325641657432E-002 -0.115982378866450      -1.059904972052744E-004
  -1.13845163370332       0.405915673097448       0.407779271038073     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.0270770903025       0.700715149229755       -11.4061522318560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.61157952236035       -10.3662365526645        9.06027205015091     
**************************************************
     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
--------------------------------------------------
  5.347409814722314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99378054094061       3.004160236986713E-003 -0.236957862252456     
  4.894888343601662E-002   7.80284793186588       5.204316890253207E-002
 -4.030853344912928E-002 -4.390293542612546E-002   7.75856647571115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38023572356154        5.76674145552535        5.42446276489685     
  0.361740528135908        5.95800793707069        5.96322617177061     
   4.35002722057252        1.82403348955019        5.68617099580585     
   4.61222538175149        5.76760172902737        1.82556611522849     
  0.218943041870460        1.93729184552341        5.78804706787928     
  0.729904630366900        5.97511743522973        2.08036791122161     
   4.66052793157899        2.13112662804976        1.89428180277851     
  0.511221029227947        1.99802413596380        1.93772985805240     
   6.28834148459536       7.439283384646705E-002 -8.883142641081677E-003
   2.46466506637764       0.110390353815442      -1.790881793897723E-002
   6.50457818060026        4.01844884501063      -0.136972760709841     
   2.36839737346788        3.88491944465298       8.434209763878305E-004
   6.54344575605055       8.190388237203224E-002   3.71832781757488     
   2.54671099142569        7.78178449853378        3.79512420988622     
   6.51108797398859        3.97007763911527        3.78287932757137     
   2.40338399727477        3.77180893500353        3.89604658036001     
   6.14683530038281       0.165066239629645        5.78240680937885     
   6.25578846739016        5.98780874392478      -9.646199695463211E-003
   4.37177308465091       0.196336234799936       0.329232786636904     
   2.68699336318616        7.64725672411762        5.81130054232555     
   2.44437142848741        5.71588577393483       0.290046219425959     
  0.501146240517649        7.70116391799794        7.60291283502653     
   6.70450840257302        4.02214099071533        5.65365182777768     
   6.68635425947290        2.04333632010869        7.53392722341673     
   4.53272282428345        3.66836766805683        7.59118472941407     
   2.14769135690735        4.19321320140386        5.72860526050919     
   2.29478891423823        1.99635125942974        7.44371009750410     
  0.439831262264372        4.55569503230995       0.343546332198234     
   6.90782515560333       1.928695677221113E-002   1.85131924788701     
   6.23086092715434        5.95390855052494        3.62221737161511     
   4.42206279690565       7.877993105264951E-002   3.47184970804769     
   2.02591975627555       0.352340097256804        1.93916742380143     
   2.75279161996320        5.86188635924058        3.60089626689329     
  0.377653688117292       4.438879404058740E-002   4.22511923197122     
   6.16736140227625        3.88752956625265        1.78728039396574     
   6.74310933367146        2.01395852455965        3.80968735011796     
   4.46901818948085        3.63503374731353        3.86249817919315     
   2.78684880504034        3.51523683694008        1.93427891245108     
   2.41326970555641        1.94993013875777        4.26440588554861     
  0.517684629087195        4.13962219757122        3.65175992803385     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.298690529082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.200748213471777       4.264163246518042E-002  0.966010593939583     
  0.488042945989001      -5.667592706392249E-002  0.663557432734265     
 -0.334595068812776       0.326348909718610       0.508142839889669     
 -0.532987417238274       0.498651948850233      -0.732957028980463     
   1.46757755946625      -0.147405483747799        1.14560399152128     
 -0.900277017948932       0.465866972029072      -0.230670926177141     
 -0.650603562658094       -1.09161434198196      -0.391711650913120     
 -0.706223372680643       0.694838903863100      -0.180220453065845     
   2.09982763620262       0.140529340652130       -1.10905001139521     
 -0.794875583294440      -1.925422260021371E-002 -0.455761414460374     
 -0.102763621924619       0.378499243025425      -0.194927809283228     
   1.09399684030585       0.720495866652500      -0.319005299735283     
  -2.15377165699664      -0.859350665873447       0.101424135848036     
 -0.136229607904553        1.19951166694080        1.66301833687959     
 -3.851570183706113E-002  4.056353315111514E-002  -1.24757071838267     
  0.792562093156691        1.44597106544407      -0.553342920337889     
 -0.424230959554072      -0.607956398158508      -0.900760503698262     
 -0.495550854839454      -0.338023124620633      -0.334131087425791     
  0.257001695176067       0.218499841366177       3.729566099616967E-002
  0.933956187893569      -0.947335886860617      -0.450767421539380     
   1.76944113304954        2.10580050211100       9.969582516539870E-002
 -0.225800819001467      -2.893831252900074E-002 -0.377485647947302     
 -2.053814584230337E-002  0.241354293567817       0.611753212418256     
  9.483197346496668E-002 -0.486528339505224       0.708640527942705     
  -1.04184887506049       0.156397388729980      -0.980291755297083     
  0.303673253671458       0.298769721317278       0.933536064821957     
 -0.310027922335840      -0.768994597754114       0.218478321892919     
 -0.777062633279363       -2.37848129534965      -0.653190237831529     
 -0.428312971570168       0.798941647290894      -0.535769460130094     
  0.392713835858038      -0.875420328810565        1.04623018839153     
  0.347216080415316       0.292332008047761       0.334172379992210     
  0.570754461922341      -0.703192145122242       2.290065457687703E-002
 -4.351192220432686E-002 -0.288095692208736      -0.195086856674727     
   1.18192990745568      -0.993904807837780       0.136022186400439     
   1.14454569803962       0.273798586250906       0.880920377941726     
 -0.742715173248670       0.250367720703569       -1.05627171049947     
  0.583510950881299       0.543441373332744        1.38245258616984     
  -1.33475517001723       0.386361616532957       3.640357344136060E-002
 -0.681102479343123      -0.638916769656332      -0.429368609308412     
 -0.849838335231693      -0.279035047568918      -0.164128983083886     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6998118530962       -15.5802126148035       -14.0423261515619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.70938709735141        10.0653324934010        35.0287702029557     
**************************************************
     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
--------------------------------------------------
  5.347409814722314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92182923834681      -0.170571948861930       3.686387818759392E-002
  4.714568009330579E-002   7.63723873412699       0.199068826292806     
 -4.097843637154332E-002 -4.463257508846798E-002   7.88750905708624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39406315109996        4.98469749124258        5.87198029189796     
  0.404726076761691        4.67570159674787        5.54771553011915     
   4.37786399343412        1.27053700470489        5.59735960364167     
   4.52937481382314        5.18949332685118        1.80551267193330     
  0.292800733959782        1.25122479708866        5.52688235954988     
  0.512029755939361        5.54560133630551        1.80751071475194     
   4.61216117816798        1.30102960339078        1.58634735081709     
  0.763547775377918        1.54655894243741        1.60008556661235     
   6.53267296096287        6.90101017749344        7.60839644327785     
   2.45089577453868        7.11598187516566        7.66640141122964     
   6.40316381949654        3.08400399883813        7.68930046021428     
   2.41878934658048        3.26688796323425        7.61417056901321     
   6.36916905929608        7.03716641483225        3.85391561493290     
   2.54901576139338        7.09015181899382        3.83659127283298     
   6.25534080427237        3.27098263917759        3.66979074852437     
   2.48771743373266        3.35408983873259        3.65501318306794     
   6.70869113371430        6.71432909065608        5.65165939440211     
   6.70062787051171        5.05356799297145        7.88738010110837     
   4.41807389774813        6.61703085307008        7.60038416475196     
   2.26350490612931      -6.760353123923178E-002   5.59456086687868     
   2.17731418856792        5.15103672861394        7.28506841930808     
  0.526325520542916        7.49178868252335        8.05815329226949     
   6.15619274106034        3.27945481936376        5.62299979918113     
   6.32038669752657        1.22282054860430        7.12317003372699     
   4.52544381830795        3.29003756510281        7.81105972947275     
   2.57834008909790        3.01613798517379        5.62268177973197     
   2.88060638609823        1.37578351935280        7.92846114559238     
  0.514999301525594        3.22907167257520        7.36061151673309     
   6.14790750660946        7.14524187253326        1.83091741589038     
   6.87609532003439        5.24782314906891        3.56980953618738     
   4.38762999899884        6.74295943151046        4.01380214950105     
   2.76913010451576        6.77918057753619        1.82743811180954     
   2.04369518865193        5.20827457972145        4.01053462365957     
  0.537018284338937        7.58110948946325        3.55783455734562     
   6.69695443629790        2.97717643873473        1.72517814697346     
   6.14539463822657        1.20783774076954        3.75769094980835     
   4.34256741443191        3.47101954132519        3.56468163441352     
   2.27241839343106        3.60225221939643        1.78912756186523     
   2.83594639967796        1.22959379135195        3.27880763505266     
  0.411649535450420        3.10512394455277        3.88136499006769     
==================================================
     Total energy (eV)
--------------------------------------------------
  -296.200506113266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.324271034630133       0.520714371491287      -0.435308445799245     
 -0.229544476373476        2.82977041608018       0.713283559934607     
 -0.633519892514087      -0.109694026723119      -0.531569109894769     
 -0.101436160140291       0.487729961896918      -0.316915805662574     
  0.571570756000736      -0.304307798379656      -0.710996083680375     
  0.787306710621688      -0.690673042232012      -1.078636192672450E-002
  0.103922389782278       4.804182422417693E-003  0.934894706502879     
 -0.484699536607219       0.742609707543619        1.30835947925852     
 -0.919034978687177       0.643335518469548       0.837105180350342     
  0.764812631867251       -1.09759520785506       0.907909451141456     
  0.883175498820167        1.05649672665132      -0.807890266118623     
  0.646575842520020       0.360462593588840       7.676221449960370E-002
   1.19443988753418      -0.436359322999232       -1.49363423445437     
  -1.30381648688727      -0.308963681721461      -0.275778080164154     
   2.11383790683184       -1.37927997898913      -0.409674762856687     
  -1.12338741958125       -1.10888968049079       0.219726878419494     
 -8.683606854730276E-002  0.318264371969787        1.66579376488238     
 -0.302642139741055      -0.567627015273938       0.112463047764759     
  0.547332348817130       0.489992182555118      -0.777411229952978     
  0.368598999867988      -0.196300126619019       0.181011301183949     
  0.715925441526034       0.568085524625608       0.352607615068740     
 -1.605884158435267E-003 -0.720727979534458      -0.778471895889274     
 -0.559828303883175       0.406283715791391      -6.106629442840281E-004
 -0.600893826750139      -0.419890934485421       0.942648477777407     
 -0.727663274613573       0.642226392283415       0.305371749929708     
  0.418312773673270      -5.444709757684164E-002  0.158312022042977     
  -1.44210470594816      -0.357308624482471      -0.708722902163899     
 -0.529061586586493       -2.02431641717719       0.681641366969134     
  0.360614144280869      -0.246650551180455      -0.600654735281931     
  -1.37784944919198       -2.20058103924463      -0.370617456955058     
  0.940100192750739      -0.854831011550380       0.627829894563155     
 -0.446078021659162      -0.133227950409653      -0.736975397498442     
  0.869099569254982       0.643718794054934      -0.161547177307737     
 -7.525038070365993E-002 -0.330873416990272      -0.281370428599054     
 -0.354497460070930      -6.969580425580951E-002  1.804257145314558E-002
 -0.806650743106995        2.09373559510916       0.899730873097037     
   1.06469604599895       0.595186166855789       1.636122366569334E-002
 -0.233333296357356       4.322606605532080E-002 -0.816592829302631     
  0.174057883925522        2.00196969762112      -0.271815432339755     
  0.137260569135860      -0.829316188921730      -0.449803867373904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9826384681374        25.8463022400334       -4.33171768315562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.56693753904741       -16.4649757325505       0.244397669349953     
**************************************************
     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
--------------------------------------------------
  5.347409814722314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76633711161870      -0.112492304741670      -9.341649999717924E-002
  5.045480630699799E-002   7.98718319574802      -1.447390204085455E-002
 -4.045257704851379E-002 -4.405982371468607E-002   7.78629191603690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.92193816285072        5.28592825969278        5.29611519240937     
  0.178937898707817        5.64161537809735        5.56992983044404     
   4.14905154148460        1.35537754609137        5.37270274458221     
   4.32776899031958        5.63866631657481        1.37680937766560     
  0.141792130480342        1.83820732743902        5.58159548779483     
  0.466481788397117        5.50892414816277        1.41588943494635     
   4.00763491086859        1.61691738124699        1.80643238280477     
  0.234248063525489        1.48084682560997        1.65401475952809     
   6.21822749304399        7.57100599790899        7.18108813751126     
   2.30974876379277        7.68051015722560        7.42101633020897     
   6.00164638091114        3.51377105637056        7.20148551143405     
   2.18340229025198        3.58294787323783        7.33201577019599     
   6.21852326811750        7.40949412001050        3.46277046322225     
   2.19513110687757        7.57245080179300        3.62503689148200     
   6.17091028637718        3.57776429172091        3.49220614451204     
   2.23239317423018        3.55389095236193        3.46373000381011     
   6.10002625310243        6.86322333182722        5.38203044615582     
   6.38523725193935        5.60369967441390        7.38462815386346     
   4.14328299761054        7.14126344137024        6.92114422979205     
   1.90014071848353       2.959208712856316E-004   5.62654798692959     
   2.07968756742624        5.53003064744044        7.08635962578075     
  0.343283915037697        7.81260890763883        7.66771943310387     
   5.99247551717239        3.68770723352321        5.38386923886841     
   5.98519290659111        1.41721871086533        6.84711028581499     
   4.11928206543701        3.82499978549173        7.47632132808995     
   2.31625133378200        3.20080620653873        5.29240827176607     
   2.44793811316184        1.58042297420245        7.72400812281034     
  0.301074690092359        3.49908015145676        7.33610600871695     
   5.99480130805877        7.56741205400455        1.48250827481043     
   6.33212266948523        5.52460286443921        3.10161655415636     
   4.15954611058242        7.34571385300168        3.78767450111495     
   2.28207434703749        7.23279558056011        1.69729165898600     
   2.10225567910725        5.46981273025520        3.98353056578797     
  0.337878032987369        7.91824764520932        3.42489741300059     
   6.13236197187299        3.05041011229643        1.53313552890863     
   6.06556933885347        1.46927291355085        3.69888466180731     
   4.23976403461117        3.71465544984082        3.26239403454211     
   2.17126435207068        3.84963915993051        1.54963775543534     
   2.19646911037952        1.59344586718561        3.18835729788412     
  0.329474963668495        3.56293451672584        3.49124471057702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.295765527626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.34720594803538        1.04784343928702       0.752088195981920     
  0.378991185355924       7.994564244025157E-002 -0.848643545278224     
 -0.880101155032460      -0.587546942455193      -1.246085817547765E-002
  0.114516407676445       0.272261506843352       0.117461047065200     
   1.29418840004324       -1.18345158561229       -1.60185897094516     
 -0.520048999594186       0.402910539716985       0.753208855972569     
   1.53216645076538       0.219973276198791      -0.966476522590978     
 -0.564980400599416       0.682961498515882       0.446115694947220     
  -1.49721931040444       -2.89152542086438        1.18407857545750     
 -0.430918690128285       -1.16693695172457       0.452787661676098     
  0.225433043470226       4.155301358841971E-002   2.20162855557396     
   1.21878672494019      -0.609473224032208       0.662770546221435     
 -0.337072821231326       0.402764069604073      -4.823724266873899E-002
  0.274413809090186      -0.300605245552819      -0.197145457298481     
  8.930075651344206E-002 -0.579382449527599       -1.32172914047763     
 -0.237603059934884       0.412806909075002      -0.300441709931222     
   1.02899420193389        1.70950877484684       -1.14120762066024     
  7.525358871527377E-002  -1.73905579955971        1.62797616769291     
  0.283801107091530        1.37883620853052        1.31423254403514     
  0.105639669262950       0.289365716288075       -1.79681044962338     
 -0.588133580458818       0.308762231928961       0.396383461522568     
  0.172029562025034      -6.673043940139038E-002 -0.458684951760569     
  0.385975686418086      -1.468168660558511E-002 -0.773146797651117     
 -0.507729301360384        1.33014729230044       0.315286251415463     
  0.407356206765865      -0.301707300109024      -0.413455142148307     
  0.388036160333634      -0.493256061821276        2.07396323039344     
  6.085978495995906E-003  8.009414142376657E-002  1.787886275627674E-002
  -1.14521036939934      -0.126706673906049      -0.283843899934938     
 -0.608428863572628        1.01984932764941      -0.332708894572573     
  5.811517120187196E-003 -0.518658403239284      -0.319282050947167     
 -0.237832608170144       0.605845596944619      -0.615791040552721     
  0.778977720364500      -0.237555177079971      -0.676857868473120     
 -0.768497689211807        1.34402134720140      -0.719959929927671     
 -0.580125233861826       -1.00174898463186       0.558959838052445     
  0.113071531957326       0.538637489618185      -0.911137931815677     
 -0.697655570538910       1.821159616897548E-002  0.693847910675369     
 -0.774076956219339      -0.195247166674621       8.156894685935405E-002
  0.188010120989999       0.342918803949726      -0.710437218956589     
  0.622285829303439      -0.268752836683591       0.164447909240760     
 -0.659770858597029      -0.257724814558725       0.635088978560133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3722333568734       -49.8973046514938        4.11624646332148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.42063793090159        2.51351697050143        13.5569675869155     
**************************************************
     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
--------------------------------------------------
  5.347409814722314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87214938078424      -0.148273094903812       5.506501838447172E-002
  4.969921980633354E-002   7.94366882456815       7.877134820033305E-002
 -3.957063841346072E-002 -4.309924064128754E-002   7.61653680608667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91987238801682        5.56352674194279        5.50088529616389     
  2.360666994869710E-002   5.37648883435675        5.35488462850830     
   4.18293183192371        1.45691330385881        5.51701812648392     
   4.28629146514489        5.64858344565984        1.46432902455476     
  0.249392663571419        1.63652686286722        5.33035101588661     
  0.356610966406813        5.74153625216941        1.66822776616483     
   4.28328181530434        1.63646907564955        1.62373612597198     
  0.301689187815531        1.75387613409534        1.59871110750390     
   6.12228043167158        7.44357686027585        7.51247076648673     
   2.12904378270842        7.48094166862556        7.35201423490374     
   6.16645920715094        3.39960433505760        7.39024786590394     
   2.21019199469880        3.52965786184638        7.38131590868701     
   6.09030906255142        7.53954504713135        3.57435392710140     
   2.23343697299547        7.63773855942380        3.42567259549503     
   6.08123055419531        3.48212386311933        3.50007099821380     
   2.16968514045725        3.58742400049868        3.44659573577233     
   6.66072363028914        7.38111831628533        5.50239893341830     
   6.17240151297399        5.46788968043412        7.54979414885758     
   4.13559156336469        7.32260935490463        7.06363079338348     
   2.10404612423310      -4.377894186595869E-003   5.35328933836089     
   2.03558454707523        5.52544373606571        6.88560032165642     
  0.197018623349952        7.66286472681526       0.143885359796986     
   6.12297961523055        3.86008179086104        5.44483479839067     
   6.03274453065726        1.50080753499572        7.07626905113139     
   4.15169627587197        3.67266801865142        7.42185854029070     
   2.20625717033366        3.27217482562954        5.31699729186072     
   2.25958518095862        1.59204993248387       0.135791299423705     
  0.275553009977743        3.30955681471105        7.21087575786000     
   5.99412461117246        7.66975749428971        1.72352644479892     
   6.39032204370553        5.50108050620457        3.11769970008966     
   4.12429348029622        7.23677024393287        3.80611657794118     
   2.38093381830535        7.29191383868345        1.65247504992684     
   1.89025776086412        5.48980123887064        3.81460086175946     
  0.423149769915534        7.71843318331629        2.93423574577497     
   6.19882721207984        3.13390873781689        1.61231436925994     
   5.76214985627478        1.63183596971841        3.65721956267270     
   4.23038700186692        3.92978870323752        3.47965961176978     
   2.23738209117357        4.11604923535232        1.56828994481547     
   2.42426560771335        1.59648065475600        3.15145398072544     
  0.218729383095209        3.14885626205798        3.33878843917377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.904106587390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.456918960516081       -1.32696723354520       -1.51627562854842     
  0.982273431706999        1.42614704068785       0.414013379120987     
 -0.997056763950040       0.323950282927336      -0.779905064614161     
 -3.779601263647890E-003 -0.631541891974522        1.45035438494249     
  0.192800591971063      -0.606082657949979       0.512899572944499     
 -2.142595898188672E-002 -0.146927872470366      -0.801722050616198     
 -0.645829886189489       2.231250822134046E-002  8.887805426832120E-002
  0.140805678722711       -1.15235452004075       -1.57902250876391     
   1.68252080108772       8.351007749233776E-002  -1.91090524011593     
 -0.251766472866248       0.794335964050054      -0.108069548225435     
 -0.325336889484423        1.23313154816518       -1.00670905377031     
 -5.617911515682316E-002  0.134649034916978       -1.32892390262037     
  0.944228536362969       -1.16673477331304       0.326050694405136     
 -1.530928393565598E-002 -0.579591266779311        1.86834971178795     
  0.189802685142817        1.34644526743960      -0.206959727874635     
   1.14645988705882       0.111595089044907      -0.116004815934013     
 -0.884967691901657      -0.122114605960976      -0.912683449402371     
  0.307991393367972      -0.195164235703764       0.392290539108251     
  0.288289157879606       0.725267560850263       0.722254998964553     
 -0.661430750887970       0.322562418954913       8.111878070425352E-002
 -0.356276710986930       0.512266035640046       0.804355489791946     
  0.738992773854372       0.122548095400051      -0.767276185276854     
 -0.515565483283312       -1.07154485877937      -0.415437985629748     
 -0.401764488671515      -0.565905436795383      -4.428952404990883E-002
  0.180530353330088      -0.460983565395973      -8.652932784627025E-002
  0.173625801393881      -0.678211401204050        1.06487953079401     
  0.923181069815711       4.625760529195710E-002 -0.757047435850241     
 -0.748507983991674       0.493842487359159      -5.764491269724361E-002
  -1.45579100394980       0.556049390236264       0.111178147514406     
 -0.240721709307168       6.163109300411893E-002   1.14912381141503     
   1.21091121469554       0.500591016248209      -0.258329113512432     
   1.60775449299226       -1.16581507905755       -1.80007356955345     
 -0.261160241097902       0.634833928913648       6.760726403833144E-002
  -1.88225836243114       0.643239134036237        2.36593534076889     
 -0.335638026978540       0.552419194674554       9.536011144054993E-002
 -0.271878729464974       -1.74105421117755        1.06631047961944     
 -0.816287024429032      -0.243596165106314      -0.309822922764470     
 -0.249306996112285      -0.787700841203829       0.230427893066208     
  0.370727950464476       0.685173251519816      -9.705219241701499E-002
 -0.145942974215131        1.30957976501539        2.03722461180969     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.26044696960920       -15.7348275576547        47.9179385181468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2413030216796       0.641267320863308       -12.8616595039392     
**************************************************
     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
--------------------------------------------------
  5.347409814722314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03928457531177       0.145795487854611       2.078533080283184E-002
  4.873196132988019E-002   7.81577792733971       0.109891802683463     
 -4.055778782433465E-002 -4.417441637064117E-002   7.80654283385296     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.06536604893382        5.60576036765448        5.56314726629053     
  1.525722665998917E-002   5.51484612540323        5.70927068982976     
   4.03504059848058        1.88210509622240        5.27598698858695     
   4.31356934999437        5.95309570431748        1.81992353946384     
   7.91026190877432        1.69435297056164        5.48604316548062     
  0.120173222772062        6.02541785900953        1.67939500457650     
   4.29256586086689        2.00202661776869        1.60116554871640     
  0.380047636757465        2.02725457546346        1.45757786759508     
   6.16384052506259        7.81277891136878        7.45017644544054     
   2.19589910241169        7.77998744665825        7.54985018799543     
   6.17460657386585        3.68326434702995        7.39054871339603     
   2.32660117862996        3.72155763641600        7.61545802089525     
   6.24700506452132        7.69520090959012        3.77914578413305     
   2.17331274784447        7.72382654417114        3.66372304261462     
   6.24835927059054        3.80128150890924        3.48756384366323     
   2.19844171148953        3.82751367701201        3.46389758489717     
   6.40139118764244        7.42932193735949        5.55312155242224     
   6.68341940837378        5.80810604965744        7.78336011984137     
   4.45952840415689        7.12202311867220        7.26735550391839     
   1.89673647914622       0.194164965920810        5.51003204573104     
   1.85301568139850        5.66992885284387        7.25914923081095     
   7.98722316540814       0.470477950133401       8.119574230083872E-002
   6.00786126128965        4.13370661887254        5.53986646516221     
   5.72667066367581        1.84447692167492        7.12201108623981     
   4.22056826658619        3.99530828020252        7.60757150005434     
   2.50502794164148        3.62743246574379        5.39837211061176     
   2.57110524538486        1.74562000238438       7.782886543398992E-002
  0.303139792653038        3.32258974656943        7.24016635044947     
   5.91428755518822       0.130607968256179        1.62460306758008     
   6.49004854396878        5.74604381311829        3.35749955410629     
   4.32653138063889        7.33132984541323        3.90119985540339     
   2.40262910444739        7.27139025412639        1.64161169713325     
   1.92331664754654        5.77695741854509        3.74641530266225     
  0.204846540671626       0.241148495345592        3.42120162905693     
   6.26423492624876        3.46262503843163        1.52606568751644     
   5.97321856287082        1.91038781990573        3.99197404878995     
   4.21022051512106        3.91842983493384        3.40405497427528     
   1.94642829128909        4.11300289263628        1.64697350994645     
   2.30673702075657        1.78548653037412        3.10621305190900     
  0.222075179514188        3.62272327760741        3.82785030284712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.618230176704     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.580346678099297      -0.258157410574466       4.651692261794309E-002
   1.06445475334501       -1.09199988420177      -0.835947114915470     
 -0.369634726448131      -0.159476795062720       0.551729303877064     
  0.306443536607627      -0.356643237772410      -0.860127471577824     
  0.942524732501818        1.31802398025845      -0.372768943414136     
   1.27330433245445      -3.929260325638189E-002  0.527863223928437     
   1.18442526974809      -0.462538713956823       0.475532850671214     
 -0.290030503291471       0.338692684578386        1.71571648117664     
 -6.947093521923520E-002  -1.39312876625530        1.27535125500149     
  8.941594099000616E-002  -2.81045558658678       0.158480787422682     
  0.234642535801713        1.00615250564105        1.05760118836935     
  -1.41918649684527       0.760197028302297       -1.85342890008857     
 -0.224561893852724       0.416010215268907       -2.44247768249185     
  5.082791018592822E-002 -0.827534267361472      -0.776218938821822     
  0.565071744475458       0.535634364590109        1.04064177531956     
  -1.01563389467527      -4.167121359082968E-002   1.04262367450411     
   1.16493423556554       0.382492938352599        1.21196431769809     
 -0.339565687571681      -0.521840053718375      -0.603954993941761     
  -1.95110619906255       0.952064486225175       0.678375079972180     
  0.359112015737653       0.301605708545738       0.480095441485815     
  0.199948226043559       0.640621536119710      -0.191293985218766     
   1.29153631629923      -0.794769529381738       -1.50599605790593     
  0.292077346341730      -0.167862295179192      -0.132290374117868     
  3.221180521393541E-002  5.885086758987145E-002 -0.466829124403382     
 -0.565169599583637       0.331726097234882       0.791821700385822     
  0.113920017486658      -0.354926828177236       0.980853467484201     
  2.101125289781520E-002   1.46532374124271      -0.887823892986562     
 -0.729196102910677      -2.534528524663011E-003 -0.142356099966941     
 -0.551514398497740       7.591362687361689E-002  0.444091497279413     
 -0.421286943353171       3.446269993454131E-002 -0.301722768711395     
  -1.15207006877188       0.761069686869957      -0.325725275440248     
 -8.464604491874654E-002  0.821629922224575      -0.154933830173303     
  0.251716694651965       0.341721331014822       0.922599100711228     
 -0.980096465590920      -0.573993038296926      -0.409528427094974     
  0.542991363379802       0.154358780452683       0.458846464986932     
 -4.808283218738311E-002 -0.525440334100688      -0.604315647203039     
  0.297353444396103       7.127546515853841E-002 -0.617248300900154     
  0.220041496468991      -0.147174677477983      -0.774339369287023     
   1.14878913282714       0.370923768637325       0.449851079696515     
 -0.856751985093567      -0.615183402942839      -6.091232283504854E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.7544885533601       -25.2414757120979       -12.2692825536557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.45658564731482       -1.90073529454055        5.33117164371511     
**************************************************
     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
--------------------------------------------------
  5.378636232973179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99302466472676      -0.223096919359273       9.153112168625416E-002
  4.991277772578438E-002   7.89575868406784      -2.118801983458406E-002
 -4.045077511521359E-002 -4.405786109925941E-002   7.78594508083245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.85977160808457        5.90348350380887        5.53889551284147     
   7.61271410209273        5.76879048064032        5.49472779760580     
   3.55811921214785        1.77091531017274        5.62092614771957     
   3.81449986009963        6.17076889048578        1.65113503042415     
   7.77509839374677        1.84855409009707        5.64964756848438     
   7.46986478646336        6.02723211022080        1.69579687974804     
   3.77155079682135        2.19406285688595        1.67768374559104     
   7.79198266751902        2.14496351961827        1.83335585402602     
   5.73969901165899      -1.223151414564804E-002   7.54658649140087     
   1.69255081503560      -1.296258039125852E-002   7.41925820451228     
   5.71094842636898        3.99247687060748        7.40773429594501     
   1.76073744797691        4.08196466112231        7.49739342961662     
   5.91322960124677       6.344644034163309E-002   3.64286760646341     
   1.73852586917889       3.636199957563926E-002   3.50545420909997     
   5.79157825508909        3.83554580492022        3.67897897108026     
   1.78141769178396        4.03123210017496        3.70906929758423     
   6.18786230384030      -8.345577481421146E-002   5.44005463459267     
   6.09690979963673        5.86690672808755        7.41342088998676     
   3.84576723447979        7.56883491069382        7.12418414670509     
   1.59110837011369       0.364441511411662        5.48613743099488     
   1.46819841358836        6.01405052753432        7.20076365978477     
   7.86114862744505       0.175275972086195        7.87304684324607     
   5.44384321366281        4.13666799160779        5.51919081585041     
   5.68940846595756        1.92369337457533        7.39883734603158     
   3.74171176367777        4.42185236819852        7.67332860646585     
   2.44041259021705        3.83862011659006        5.77999397491428     
   2.07172558408939        1.96059207691209        7.50850977009232     
   7.72083046430658        3.67798107164659        7.02510728219769     
   5.43331800219421      -9.501390387347849E-002   1.54551537598540     
   5.81509843514009        5.84755656773519        3.41193700148449     
   3.77813598657845      -7.134849141677235E-002   3.90005756096300     
   2.09088159010711        7.81723541325528        1.59113015785941     
   1.79924982437281        6.12532991181995        4.21523995345029     
   7.88421618242988       0.213001713165512        3.40562119236417     
   5.94331513794257        3.66737698263390        1.72286060978071     
   5.57265703076410        2.01572839744947        3.73870530790076     
   3.67635236443387        4.20015839154091        3.28954080431177     
   1.31799417590091        4.07884814892435        1.54378628745198     
   1.90512636953252        2.10561221794334        3.34729787668656     
   7.89336257398444        3.62848750283053        3.94121101234449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.943415925671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.16908553064211      -0.426146390734840      -0.693543737722917     
   1.38202911369847      -0.196001686224375       0.598873617177803     
  0.895407876904140       0.442711472308232      -0.685209502802608     
 -0.868611245624957      -0.842544095767614       0.164537861181711     
  0.102107169218032      -0.713458951571665       0.493941893803961     
   1.41865376955082      -3.128343942342119E-002 -0.872131379115917     
 -0.295131119316828       0.190145152832990       0.229211593746017     
  0.313064284929495      -0.890502337379962      -0.909596627404670     
  0.969178298765740       0.450462908540142       -2.48576522851572     
  0.571061772612460       7.331113692790209E-002  0.789295587276379     
  9.301429881072795E-002  -1.77520044149995       0.806366466263507     
 -0.327144098021975       0.389554779878523      -0.889635466336543     
  -1.57812138072828      -8.870549740105522E-002  -1.03981123382639     
   1.19644019227486       0.877879731867507        1.61662593878524     
  -1.13884362711562        1.34342217320828      -0.220730365785017     
   1.60396896822156       0.372145646828323      -0.299772419502944     
 -2.794596038321706E-002 -0.148547068760018        1.61442336545825     
 -7.742746364692525E-002  0.989728548809023       0.935669839018999     
 -0.215978812484907       0.850642357306313       0.605698138829051     
 -0.708484849978692       0.659731422066840       3.941526207124985E-002
 -0.484830294911065      -0.353160648216168       0.263633236406159     
  -1.78956147175870      -0.135726938434101       0.295217640575847     
  0.748025751945776      -0.392756715159207      -0.321487867203174     
  -1.08179490703440       9.788173920058149E-002 -0.237562868550917     
   1.28959722795097      -0.345923775022897        1.58334261137248     
  -1.10635763129915      -4.455065177970890E-002  -2.52801429343285     
  0.229272254863499       0.371239746027883        1.12508834736670     
 -0.150923909324625       0.459270927376310       0.770504893490094     
  0.748449948192453       0.568134297864867        2.08078497269498     
   1.06885049698442       0.567296235968935      -4.590931823222918E-002
  0.572445822672048      -1.876528765690809E-002 -0.683922085714993     
  0.132710366934225      -0.510644274663735       5.413658531579878E-002
  -1.02780575535883       -1.72898462729086       -1.70212635777160     
  -1.74230820135476      -0.660783436596472      -0.551883473582913     
  0.423350178428793       0.934016961486536      -0.636788661006408     
  0.161575719000961       -1.46597499395434      -8.095700532547177E-002
  0.283185948920528      -0.349751666353826      -0.502574993100922     
  0.317456259337439       0.865615887546399       0.907977696514043     
  0.440457581932706      -5.388374611679079E-002 -5.551598110087173E-002
  -1.16921604430846       0.671859012067480       0.471995365606305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.0134911423974       -39.8854843685664       -13.7163189340915     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.5223854736332        8.18131063467937       -7.98213550967024     
**************************************************
     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
--------------------------------------------------
  5.378636232973179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99086036531665      -0.214281744426610       0.178756671255483     
  4.969480189746204E-002   7.81389784131454      -7.901567107393295E-002
 -4.049310535439717E-002 -4.410396602042435E-002   7.79409278422234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.83847882824995        5.83307544701781        5.50151168752866     
   7.66582432819873        5.76784936628895        5.52933724964722     
   3.50500701161291        1.74396165402425        5.66469576903236     
   3.82385906615838        6.12147277786006        1.59310497787455     
   7.72340088971787        1.75863173617005        5.77415760771248     
   7.45577547804288        5.93661077243029        1.76320632759093     
   3.73526388587857        2.22961377641043        1.67513632827972     
   7.79649427061622        2.17304343396898        1.93773281906286     
   5.74787211972720       3.374144812582226E-002   7.49182682706891     
   1.75509343603049       1.430518364509541E-002   7.44319020028007     
   5.63881527130245        3.97273516273566        7.52578892778550     
   1.73678879933969        4.06831106876316        7.45598301484375     
   5.84436423317226      -2.812076903985918E-002   3.63004729271998     
   1.73144338010691       0.150207509339994        3.55113704610482     
   5.66868457108680        3.83853613358889        3.78070182614510     
   1.82103071254422        3.99795781831159        3.63456016638527     
   5.94569167988562      -0.119455894587334        5.70234316136276     
   6.07336601257222        5.95946396626411        7.65593538434931     
   3.77860071005744        7.65177311757256        7.17347563523866     
   1.45176914219669       0.343560706377224        5.45760387517455     
   1.47723540317368        5.93140146137894        7.30347035921729     
   7.65038136050061       0.130884671195600        7.94498922499942     
   5.52318136063153        4.15578724427920        5.61512001677740     
   5.32488610766454        2.02699334260016        7.37695062065275     
   3.83137406927587        4.35633263733169       0.184322697715035     
   2.34948614331867        3.71736485004542        5.44621035059960     
   1.95385167383915        2.03960269742854        7.57318964329327     
   7.72907594095174        3.72145065244874        7.25253638671768     
   5.54057725037188      -4.120787021205385E-003   1.79097507161290     
   5.92612698523002        5.81522618610059        3.62911474172201     
   3.65600718881906        7.61075172177303        3.62626196136766     
   1.97718992383309        7.50433677947834        1.56690039804859     
   1.49642170570730        5.70121703312710        4.08684582230913     
   7.69081712255964       2.341096046070941E-002   3.49644581404155     
   5.98026805635563        3.80019320644237        1.78125619876314     
   5.75380651081577        1.81328262798123        3.80545283612571     
   3.68386007472495        4.11283826884520        3.13588822601244     
   1.32561990651947        4.30298176210791        1.66280723067244     
   1.71760930653926        2.10054528152288        3.49255809220747     
   7.56610328537261        3.60807684264909        3.99117410808951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.493538662755     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.855041181905597      -0.251154786858113      -0.510229328380808     
 -0.242690992282577      -0.548673527785441        1.01877023624474     
   1.30766213263131       0.530697073990654      -0.965112401005648     
 -0.483437243942524       0.101672434212679       0.586845344840978     
 -0.655645184412340       0.832291678113409      -0.308819784232933     
   2.06950825163098      -8.026034138844973E-002 -0.647815274763667     
  0.648257270045023      -9.182905728973861E-002 -0.201412085087095     
 -0.287018201603942      -0.301502031112509      -0.203555099333529     
 -0.525674009129180       0.334287662600019        2.29487968775182     
  -1.86047819447648      -0.459898190574896        1.26979107790981     
   1.56364851545937      -0.400678688678826       0.606159065219131     
 -0.358223732396398       0.401907803792284       4.038978965745438E-002
  -2.00010000085307       0.354265329287230        1.66526316259617     
 -0.835912527420036       -1.03886439867956      -0.584752899783658     
  0.331265286645465      -0.192951443721353       -1.41591194382901     
 -0.996747961692424      -0.418734708040324       -1.61001952400550     
  0.293428639299059       5.646447998504672E-002  -1.69401258759569     
 -0.848761799259551       -1.34319737201690      -0.363363635866397     
 -0.355790076922079      -0.426946429760276      -3.820782820090556E-002
  0.241213990305332      -0.125536918477997        1.05642775913020     
  0.585113970382313       0.338514821616316      -0.970758503474486     
  0.945322939569412       0.833202005352827      -0.357405846251104     
 -0.830819753761880      -0.327030640123343       0.522453059772103     
  1.380552751928461E-002 -0.109673045246441       0.283051200253102     
 -0.842864305342715       -1.12535290208516       -1.41307852325199     
  0.190830844467552       0.427368898227344        2.12185097622686     
  0.178607069069675      -4.520104261446192E-002  0.791143279279191     
 -7.765897077869932E-002 -0.676628442487292      -3.822238443207807E-002
 -0.335324697159748       0.514884671554085       -1.23921979722086     
 -0.439602059043982       0.176285188622152      -0.240240677430120     
  0.652151675977783       0.312427682012261        1.14919230765083     
 -0.298591688919221       0.988369445245064       0.205755315793123     
  0.984528873340835        2.15730799586793      -0.394275566330133     
   1.75778198450296       7.204626021453631E-002  6.974632093035175E-002
 -1.546777433663174E-002 -0.338554805954571      -0.513855184058245     
 -0.987646486983711        1.25296286049127       0.153973478699430     
  0.633107511536105      -9.265883672621242E-002  0.638057462302213     
  2.129540564907487E-002 -0.711776200937684      -0.311170900978775     
  0.494150262256364      -0.643352685937067       -1.01760627769150     
   1.22030741183230       4.432848787317106E-002  0.563951767430148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0015743141799       -18.7929995498136       -8.19432867037716     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.34884970030542        18.1780862859838       -10.3871426772508     
**************************************************
     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
--------------------------------------------------
  5.378636232973179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01672300580809       1.507743977649655E-002  3.046047497994730E-002
  4.939608496719688E-002   7.84741033316954       1.984752079679059E-002
 -4.046395113810738E-002 -4.407221205765245E-002   7.78848119517093     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.30882645122088        6.26043708680509        5.50622833991076     
   7.20342393461269        6.27216106405968        5.80221398897457     
   3.12191634520755        1.98264970428612        5.33625858926140     
   3.07607519731157        6.47258358815208        1.62367243581778     
   7.10513844780775        2.14290710548864        5.50584717380704     
   7.00597420922973        6.06124384472494        1.71232958997797     
   3.17819111914826        2.41141075788235        1.42225274087117     
   7.21364193258807        2.37963780417270        1.55996406675734     
   5.07771520187717       0.327087331374064        7.55706800969159     
  0.957298827544744       0.297892641052215        7.46696758986039     
   4.88400674811441        4.12760213410563        7.59071587144922     
  0.968290922365422        4.30870630522018        7.47519099474220     
   5.28299208619318       0.194435536172324        3.49425830913483     
   1.07896783039115       0.316271640546372        3.38231769717513     
   5.06500211590481        4.20068557315408        3.58926320842116     
   1.16423877810325        4.30810219775344        3.65917156024569     
   5.49374548217656       0.338170966105494        5.41556164280107     
   5.38879443649352        6.12695575361105        7.59924431917497     
   3.24432276621444      -5.865598133217844E-003   7.08955005291475     
  0.656535394671493       0.137121290949206        5.51510491329567     
  0.673613769785504        6.25056331290097        7.72108712056009     
   7.12942320842741       0.654377324408762       0.171097657822583     
   4.32410907121259        4.02710472924056        5.70978391826203     
   4.89894209605476        2.19507319426701        7.41488064325223     
   2.98936851295073        4.61073410173013       9.496846171596190E-002
   1.14924418802803        4.74564539892472        5.60799088230601     
   1.26864446483116        2.31021498316380        7.37649007517871     
   7.01631313227240        3.75396895371541        7.36773716433859     
   4.76872455227608       0.520979940883644        1.64200729698849     
   5.14263185400824        6.12089362995417        3.67576347676171     
   3.29052980087175       8.063741787085095E-002   3.75935914368415     
   1.57137860025005       0.661087159761289        1.53043019163459     
   1.04918466102577        6.24868174937236        3.20088702997818     
   7.17886193818023       0.339269571807486        3.27134092431272     
   5.62748764437794        4.09062899358376        1.76526219727110     
   5.07996276503638        2.09720127484079        3.69676278061036     
   3.12342253525495        4.36278022834890        3.25598983724184     
  0.685376828815259        4.17031669818759        1.75525476302205     
   1.46822155082830        2.31312640009273        3.58230985213978     
   7.10882885931680        4.02716403312524        4.13687377193013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.989554350570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.444697518357251       -1.95975687459584      -0.664766493295530     
 -0.645094284392132      -0.782054058281663       -1.27051953486980     
  0.532551182411056       0.701099033913878      -1.886012126422990E-002
 -0.412263783756305      -0.317889931215261       0.646853648646201     
 -0.327279509951177       0.448782255415982       4.223504390045815E-002
  0.903669171621231       0.323896191908533       0.690775412422880     
 -0.719518575330843       0.392644177309428        1.43798436467234     
  5.595925841781013E-002 -1.075678751426361E-002   1.47973515599219     
   1.61972761687291      -0.271237378799019       -1.02971491329010     
   1.11160835230823       0.955715894378630       0.344132010328001     
   1.54751967915009       0.107533371806004      -0.903770262033947     
  0.451410368625548      -0.631402510156353       0.732423972904066     
  -1.38842839080811        1.26139873073628       0.679871969726108     
  0.155297968745646       0.209547673000931       0.791075575178308     
  0.169346305357245       -1.03218042442200        1.54096811730240     
 -0.400359701813405      -0.510606352944036      -0.429741806248628     
  2.926817192830425E-002 -0.898624506688975        1.70822131562259     
 -0.302234969778407       0.173577655650265      -0.267995376971871     
  -1.52728109339661       0.699339687614737       0.664401406146171     
  0.501876418799115       0.502899341544047      -0.116129973936972     
  5.830879252133306E-002  8.480758144391601E-002  0.107897271562241     
 -0.665204976826385       -1.46227623581884       -1.44995201207745     
  0.944699214118639       0.968877251869705      -0.784182563901124     
 -0.797476863693851       0.393151885691774       0.137128709054285     
  0.349703484900418      -0.350981301710324       0.399414009212142     
  0.936236845336306      -0.129316466711207      -0.323826690580242     
  0.557802855541491      -0.567253321457261      -0.708978135211271     
  0.224851220955583        1.22277875531540      -0.650853081267213     
 -0.210006197271149       -1.11668899137882      -0.418942340824910     
  0.956806766472756      -0.550190358593532      -0.610884708698227     
  -1.42828537242454       8.847156695851839E-002  0.312275889282830     
 -0.325989019308592      -0.950723161505488      -4.614929862430529E-002
  0.443344796462170       0.338543569865792       0.378013192316071     
  0.599826611717147       0.366920229916263      -0.528045959440934     
  -1.55336847840272       0.556938125558479      -0.837806632117093     
 -0.161008856250987        1.78207262692776      -7.386505963552431E-002
  1.355695426329282E-002 -2.381384144581818E-002 -0.406756767000970     
  0.129543881532748      -6.615876744444461E-002 -0.892589307299157     
 -0.647604225880165      -0.676061646437794       0.838301609917599     
 -0.326863062225299       0.729197803049078      -0.501418074290727     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.5330286626991       -17.7387683411552       -12.3229942628377     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4080362283198      -0.242124918800239       0.261823689388362     
**************************************************
     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
--------------------------------------------------
  5.378636232973179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97157245815965      -1.582825410000466E-002 -1.158169600655407E-002
  4.919865804996183E-002   7.82360161421879       2.900519477933847E-002
 -4.041958614478150E-002 -4.402389093874315E-002   7.77994184331477     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.33140172426239        6.23704679695791        5.47206251307369     
   7.12159188161562        6.22078707231737        5.79527071619812     
   3.03544681248918        2.04369744969001        5.35376550025343     
   3.05531383961098        6.44424500704813        1.65557944936003     
   6.99004842367611        2.14045754114717        5.34968072005179     
   6.98251492886614        6.02423962280712        1.74261020022469     
   3.11599643207703        2.39708148852973        1.40959472105387     
   7.16253487436472        2.34050097741278        1.51721941702086     
   5.13197942356190       0.214937342198868        7.51145203750506     
   1.02426081651575       0.331175582598714        7.43387489391480     
   4.79731222949710        4.07469990843500        7.52944025480540     
  0.946070570126008        4.28006387538067        7.43836716059427     
   5.14762050219276       0.249167983981792        3.51621803642760     
   1.11080602209332       0.314803289513248        3.37196578977982     
   5.06198778915407        4.17370505018125        3.57722406716690     
   1.15761699848129        4.32784764983157        3.65313097779074     
   5.57816829342614       0.217540694461815        5.50639274434961     
   5.31186453418136        6.00026998534788        7.75169645681855     
   3.17921685154280       2.526878470753475E-003   7.06109907791771     
  0.776324101216919       3.074461444172764E-002   5.49602646184172     
  0.744182724878172        6.28123631006360       0.231359229052442     
   7.07136305623668       0.414955653153451        7.71003009300955     
   4.26902435359915        4.05914526169745        5.70618228185764     
   4.94791142377832        2.07079855032563        7.37984991487035     
   2.78417028325394        4.59480741077563       0.127001119921718     
   1.11324183326332        4.68107539201620        5.59690933749460     
   1.24958296373313        2.22635516404926        7.08370664616290     
   6.99521995888228        4.00112556878541        7.37475469217289     
   4.77464612601564       0.349245419229487        1.51837709089638     
   5.20488822077673        6.06244746167380        3.46513333744036     
   3.19683491326398       1.088494190790547E-002   3.69384881588026     
   1.70985970140127       0.607502138799491        1.54677711159350     
   1.17165026617462        6.33289346368827        3.24257404507178     
   7.13200000626473       0.521243684492348        3.07144007802711     
   5.38849259676840        4.02072447970628        1.69688820194923     
   4.94336769165812        2.17510712663197        3.61966817217447     
   3.04273355552558        4.33332493940263        3.15841205842329     
  0.716470379783023        4.15648412552524        1.60833440505069     
   1.14947496078801        2.29786407533046        3.75203689824137     
   6.92881358493374        4.03411998923957        4.05070048267691     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.276388194136     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20984517923777       -1.13640194807212      -0.186456956414011     
  0.543469012756003      -0.991447751931573       0.198435341749553     
 -0.131467679370147       0.175120869427062       0.245094532939821     
  0.102054539940146       -1.24403639676987      -0.473445752147909     
  0.975140219582898       0.231491980131248       0.968487033971380     
  0.482886145043320       0.179015043581733      -0.190281794661064     
  0.327520336458170       0.789934303118069       0.814085326710442     
 -0.728387931528257      -4.922557612226031E-002  3.607859614525995E-002
  0.304569003942161      -0.628795461060718       -1.20972276110711     
  0.615670781205046      -0.812907143563822      -0.219903848186547     
   1.70811479564699       0.192519772254525       0.667036394912464     
  1.074121167601261E-002  0.611585562478080       0.701533299811882     
  0.155440687078911       0.173217309072767       -1.00002187780453     
 -0.238452778307015       0.696296539084953        1.14981752596290     
  -1.17057332034421      -0.655098169882208       9.696790714124026E-002
 -0.387505499725147      -0.462027043105462      -0.614921732592315     
  -1.04284563902925      -0.547772240743103      -0.769263690130726     
 -0.867400490936016       0.622310223942172       -1.44257314236494     
 -0.541036644406044       0.730184219840042       0.226323563570875     
 -2.586242035700461E-002  0.164749682456191      -0.123323101545925     
  0.408292880758541       0.441548287807828       -1.46202982974244     
 -0.365387202447412       0.425442286690409       0.216509271747028     
   1.04778943779463       0.605144410947499       -1.12674590372947     
 -0.951262370082516        1.90876625486702      -0.191093536536640     
   2.24581753163394       -1.01830605077956      -0.525714756981390     
  0.941587167099877       0.130035005277003       -1.05422916659028     
  0.243344567339880       0.340904884279677       0.364316083884665     
 -0.452626602192528      -0.525102661132043       -1.05376154923128     
 -0.231224510110613       0.101976003152959        1.94833311592260     
  0.122884352140252       0.720355650600525       0.712616751497258     
 -0.402199359762571       0.907608714495223        1.07552372765191     
  -1.36084898557234       0.510116511679342      -0.523211602188830     
 -0.635352316780646       -1.33258833005749       0.497377905168330     
 -0.154899063189966      -0.497590694991475       0.469162542785916     
 -0.233093515141527      -0.181430174593174      -0.390404458878327     
 -0.103451892146846       0.110857584403466       0.544478334538338     
  9.639413455507993E-002 -0.336159108730265       0.482786831480792     
 -0.147996253186685       -1.05428456294650        1.34241470706496     
  0.428122099333539      -0.130160482119700       0.238419623064402     
  0.609178164861357       0.833723040161595      -0.445913243017934     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.0503097390376       -3.67610915094804       -14.1155345006539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.86074810542979       -8.57171736750345       -6.02600315794655     
**************************************************
     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
--------------------------------------------------
  5.378636232973179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66136860978538      -4.480587418466010E-002 -2.569503857459049E-003
  5.044575601364019E-002   7.88514166510451      -0.137464236290987     
 -4.134922306285197E-002 -4.503642565760193E-002   7.95887789505325     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.47269438360870        6.73190679472986        4.87041890501167     
   6.25663226199048        6.20495987017507        5.69396263103839     
   2.43825614270591        2.76296953028366        5.26482484272275     
   2.48122770708748        6.66770446601612        1.09952214036748     
   6.30229589421328        2.21769349936572        5.46871376381042     
   6.31637855590929        6.28415048151127        1.46873256604437     
   2.52433427442622        2.71251064757493        1.37593683570087     
   6.20159394904470        2.40210738851524        1.50071335462977     
   4.50151084598297       0.422166550418864        7.20000464923048     
  0.696441883602731       0.581470852825696        7.28465972904245     
   4.30055148570319        4.42307128576323        7.25172116548569     
  0.456745594478648        4.50893892239558        7.39300705518017     
   4.44753035863128       0.436197834267459        3.19296009625740     
  0.694923107908530       0.737310801933427        3.27639489355245     
   4.43651950083146        4.61500643681011        3.40582517096128     
  0.549210539436047        4.74444260336869        3.38045895062440     
   4.79556667773311       0.289454420751187        5.20473954191528     
   4.55119616305859        6.40214736531944        7.50248726914783     
   2.59410816412300       0.315063348418254        7.11936524853665     
  0.421969270727179       0.231108199439194        5.30296872143774     
  0.190008563085824        6.47753648610860        7.55665868801763     
   6.56147678329194       0.857005936909488        7.55353253875723     
   3.90296724391036        4.77248855399884        5.27728303310988     
   4.10960707029146        2.42317283970672        6.99901541318559     
   2.33311541667412        4.75364347420463        7.67823192319089     
  0.928836027450950        4.88384706017837        5.31493285816794     
  0.793986409200199        2.73189833016393        7.05574014845306     
   6.17976144511474        4.19043096499414        7.02628807205010     
   4.03343995469188       0.835692431810123        1.32214525480107     
   4.23917227012118        6.50272375657041        3.06591123591395     
   2.60962648518648       0.741467604604476        3.71216897974727     
  0.987084718058479       0.977692591897691        1.25889993984785     
  0.945729491800267        6.67257716530034        2.98246320937320     
   6.40801850083893       0.528204379386105        3.01464251815591     
   4.72388338902084        4.20839389048959        1.35820281004109     
   4.85946507368087        2.44906406464310        3.57530287993896     
   2.52829850172619        4.25099667149669        3.09695884998400     
  0.236310081646415        4.35829061438054        1.42240528211041     
  0.324750619626706        2.77167628662983        3.85549136199924     
   6.37180406710509        5.23864286625142        3.51996193061052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.893635804867     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.846288447501699E-002 -0.859945842520407        1.75087756179740     
  0.882649155341872        1.08522904507746      -0.984940210712030     
 -0.280981671707564       0.207624327188305       0.114412772071015     
 -0.265563393325230       0.359092451081272      -0.507879774149172     
  0.414919160899208      -1.986395302646233E-002 -0.483181251302338     
  0.359496714013888       0.718276191601196      -0.488072114959390     
 -0.171310977845485       0.331788411490640       -1.15554584683339     
   1.03070490044771       0.104549894176847      -0.158019525450099     
  -1.44972590646668        1.48741000703680        1.34342166193940     
  0.171041108213467       0.191036936325783       7.444640535287686E-002
 -0.519677936990677      -8.999667196051456E-002  0.495667861989282     
  0.382359327512778       0.589704839802532      -0.453772149291662     
  0.582141747860227        2.15884207127198        1.74073290865724     
  -1.49601346916522      -0.512719020569646       0.921256980582796     
  8.072251609197253E-002 -0.932844247543098      -0.613696582303334     
  0.887556492884753       -1.03248603338184       0.224112093002648     
  8.488470604316604E-002 -0.616279882397395        1.11275769408208     
  0.676122463675049      -0.107872154146706       0.159878094868201     
 -0.709358132301981      -0.546777991985293      -0.691306595507533     
 -0.411994495714942       0.660799570970421       0.659126237164860     
  0.418448479126287       0.211822854999770       0.421072361964160     
  -2.66086299181474      -0.530676622123653      -0.373589473679900     
   1.11905331817046      -0.291289460989980       0.434066124498652     
  0.615815552456853       0.565177767025997       0.142143997890112     
   1.55668035113971      -0.482101948724066       0.144075586907887     
 -0.805558392283403       0.317428618652446      -0.179665883045231     
  0.422125306907888       -1.88798905071935      -0.335583383731516     
  0.453886823039445       2.276153240686660E-002 -0.105177940785280     
   1.04096198612076      -0.612869898191494      -5.632618423654873E-002
 -0.507094159210162      -0.722625259700290       -1.27396042280166     
 -0.565190918441761        1.46879052413607      -0.757231130795953     
 -0.154600602311786      -0.191892425820950       0.792161049185857     
  0.115199724441531      -0.134082892980557      -0.936395116212974     
  0.556143798055991      -0.678575006952870      -0.929884476446006     
 -0.404426683346306       0.596356017868575       0.152981436942109     
 -0.997741453044794        1.39837433316726      -0.269171123649380     
 -0.248413743951215       0.354709981071149       0.385599565561882     
 -9.607056876572781E-002 -7.537833146150086E-002  0.185805500919640     
  0.314581568065953       -1.07778489601179       -1.28557610364079     
 -0.467092882311835       -1.42962677975364       0.786560735123663     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8890063532851       -2.58994903912003       -13.7398674035799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.88011439341826       -2.84985055074955       -5.54970924547877     
**************************************************
     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
--------------------------------------------------
  5.402652397994365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.65746099526699      -0.135720874490304       3.041180842191051E-002
  5.071306265994942E-002   7.90297178655613      -0.167474124511318     
 -4.130528588664587E-002 -4.498857050509911E-002   7.95042088919713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.42357749971105        6.72495073163070        4.85492602117250     
   6.22346767052607        6.14014258043711        5.64634832691247     
   2.42455475968304        2.75401805411611        5.29916942623538     
   2.44720536026081        6.66937075705667        1.04229022938609     
   6.33887083222682        2.14864824554589        5.45714338683073     
   6.32328064070270        6.28473819436206        1.47091158749506     
   2.48713894037926        2.75190487855982        1.34058594616159     
   6.25807461935269        2.27974653859693        1.47445064631427     
   4.48688339382806       0.407282064855521        7.33040568748510     
  0.624198405726512       0.610651626823001        7.23962143883569     
   4.37527206394032        4.37897196712897        7.24384496510406     
  0.361813884391272        4.54536158107577        7.37616141944892     
   4.38922908710051       0.458753012615940        3.33215933937103     
  0.564991527211825       0.677349239078468        3.35595364140634     
   4.43699910338236        4.53906987906101        3.30626304485983     
  0.538853155787561        4.72675308276885        3.39862294489750     
   5.02210678334021       9.610940656058990E-003   5.29675296054631     
   4.57138521053033        6.41318646182833        7.54960721336970     
   2.49978784318795       0.169957730620703        7.11645076517688     
  0.291141265269595       0.296782520656691        5.30877470986840     
  7.007165763493567E-002   6.51337074828559        7.55610176250287     
   6.33380160302395       0.752215691084788        7.55233976790183     
   4.10824346710388        4.60406864740904        5.20181695600572     
   4.37232252110052        2.44550776557956        6.85471680644247     
   2.31761699400488        4.74993544721670        7.67945171463165     
  0.675690538728920        5.02786523453061        5.52532361302529     
  0.711423030391419        2.60274107597213        6.83773245122731     
   6.15527918432572        4.16844797751557        6.96552290708049     
   4.08979401283934       0.799332650606303        1.37965493944706     
   4.03100067794807        6.50777754758071        2.79812636906793     
   2.51476552301121       0.817664437895057        3.72358471945258     
  0.911821918024455        1.01711294030546        1.29926730339639     
  0.865199769112579        6.56955217808852        3.02793163183183     
   6.35953684163715       0.465201758566126        2.92419739518795     
   4.66944205621287        4.13862129955878        1.24526046670979     
   4.75237666587648        2.59263943619375        3.69350271178074     
   2.46203395132584        4.19906369353294        3.10099956814006     
  3.084114651252490E-002   4.26948865584654        1.47913216650780     
  0.336877144695015        2.76299083016748        3.64467019300714     
   6.23232997989189        5.17009948480469        3.63811782233591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.989779934753     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.462354844772553       -1.08962409796169        1.10128568842267     
  0.950099867992116       0.649071044579357       0.245991694998664     
  0.635413806601677       0.557108740251861      -0.722512617838839     
  2.681041473913766E-002  0.623178860172866      -0.304348000453754     
 -0.209986827223134       0.396208482060910      -0.431604501121511     
 -0.375404670640513      -0.112026466726018      -0.313086158667196     
  7.636532207147952E-002 -0.238432225527399      -0.401311621572714     
 -8.212498135939125E-002  0.819060886891363       0.116486101167347     
 -0.695949548367872       0.451786066198176      -8.466817816572457E-002
  -1.00976123659504      -0.305292659822313       0.874720746959169     
  -1.38918168208550       0.391193948189011       0.156408080758322     
  0.814134346561218       2.494878007383436E-002 -0.304268950021301     
  0.942162140652526       0.851677185463001      -6.244743568704925E-002
 -2.372328808848546E-002  0.345891001276009      -0.166025094824051     
 -0.787361437972205      -0.580204899288885       0.221666718356968     
  -1.00824873501034       -1.60281237574549       0.126739257546055     
  -2.65611644488548        2.04449742419003      -0.621916383588403     
  0.126548160856970      -0.387849809484567       0.346358628853970     
 -7.124582014868221E-002  0.600273702709695      -0.740327485674005     
  0.438636290991680       8.765306468750340E-002  2.238086559641916E-002
  0.978491213229171       0.341989931715925       0.894578744710604     
  0.234059916460490      -0.434328642464677      -5.005941359251798E-002
 -0.827597613736605        1.20365416028509        1.03584802662326     
  -1.63905515555982      -0.872662338113663       0.663460010768525     
  0.399662117120853       -1.27095781977839      -9.570281709698743E-002
   1.12648898681054      -0.455487133359350       -1.90792332267960     
  0.387845462236580      -0.328570290369219       0.817279431195356     
   1.96337093452356      -0.503263879036086       0.845904567962986     
 -0.160589414962517       0.422244240983316       1.344315385840436E-002
  0.541185999803050      -0.239358755658115       0.685556704760385     
 -0.308247242245145       0.414998223122631       0.145617482910067     
 -0.256506019924790      -0.423543679906196       0.256898757835964     
  6.257685944059826E-002  0.631534291456803      -0.732076456347548     
 -0.165592179066105      -0.764296709938159       0.452910175741773     
 -0.204145221791691       0.342643527776983       0.624084966695432     
 -0.254802096932438      -0.772349251919677      -0.839839767339093     
  0.221178362862508       0.572697410765546       0.452090169640063     
   1.08623745508449       0.849856643902773      -0.729763907022689     
  3.583031114521978E-002 -0.653677815358852       0.101265833585246     
  0.618274455589879       -1.58273780975559       -1.69673459423861     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0730402940215        1.99163979938833       4.759159657464529E-005
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.37934252920715        1.12461953600648       -4.18491352128176     
**************************************************
     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
--------------------------------------------------
  5.402652397994365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78881679892013      -0.295700162975371       8.759967268735330E-002
  4.922299440541459E-002   7.91133550821525       0.131542031167843     
 -4.044365843554970E-002 -4.405010980879257E-002   7.78457526576457     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.67369179317386        6.23412085115755        4.86199497062860     
   5.55424408611258        6.30288355780879        5.21283651984029     
   1.59797621325384        2.40851581105490        4.84899722881590     
   1.31830498434119        6.82947815061716        1.03773108218669     
   5.49546824065490        2.23337940159517        5.01790366003286     
   5.18549728911965        6.62697803898643        1.19213523197103     
   1.29194334566788        2.57663003123273        1.02761372550584     
   5.34648791804021        2.48806574095714        1.12335955516234     
   3.51111283079667       0.474428457504855        6.87712168114328     
   7.32585557263488       0.472684663671549        6.98044802251421     
   3.32253188258542        4.41315520346305        6.89469051993287     
   7.39606465816163        4.37591655638855        7.20977509370391     
   3.45402681637758       0.419701599871409        3.04374885845105     
   7.40841193174581       0.283279496307869        3.07976307739201     
   3.58186144485994        4.30234415572912        3.06582502600691     
   7.26644390715851        4.34472840529811        3.18674818227731     
   3.33217912679249       0.143827324802138        4.99359019837990     
   2.93661691773359        6.50162603817451        7.33754787115893     
   1.53019046609838       0.926742790330718        6.93553390830022     
   7.30453893751230       0.596920642624245        5.02928234556774     
   7.53812962830722        6.20256412038482        6.81605981399653     
   5.32562836728407      -2.616106625823534E-002   6.95210900911484     
   3.75083627982233        4.66752618039519        4.97163875847929     
   3.70036402363819        2.47239827583326        6.68369843006721     
   1.47345557961602        4.24496255060502        6.80896949252362     
   6.98566236987683        4.14800966400099        5.05249858180447     
   6.92599124509035        2.31044082268150        7.10115201761158     
   5.35742375530384        4.81661619242734        7.26865090020760     
   3.47423016787274       0.573628947522230        1.06064702000420     
   2.99858979116938        6.28321405270052        3.10673410777598     
   1.58856512683173       0.941100813621311        3.01906563357946     
   7.29524831729450       0.346321852379587        1.10819125195726     
   7.75786885346944        6.26250738934331        3.30493316016569     
   5.33708183390741      -2.184173482975816E-002   3.12252328739669     
   3.26400429228277        3.90823303418811        1.15575946340293     
   3.74385991195193        2.52006941221082        3.42779759595018     
   1.72727259455213        4.31804810591257        3.42753731646468     
   7.58670737376933        4.57313265091700        1.26239259885607     
   6.91311072033803        2.30260923388184        3.01786153833151     
   5.54995844765608        4.73943208055401        2.80379046592554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.263328714092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.425732966264249       0.200482279505969        1.79189923869988     
  2.345678684698030E-002 -0.845752975156417      -0.383400834132567     
  0.354990163544761       0.222301564231902        1.02966095052020     
  0.404696311352819      -0.967998410516573       0.606126284342173     
 -0.263608841365089       0.800248518735144       0.201453816956814     
  0.120860771556016       -1.74515803967392       0.445380780028517     
   1.20284078662200       0.678316540835859       0.188440529988048     
  -1.03822586421414       0.962264040661732       7.668162882424236E-002
  -2.99686695373734       0.350133514011349       0.104828193879416     
 -0.102664645676805       -1.85227927385503      -0.944620827693592     
   1.76944938996987      -0.196821859659068       0.999994836404455     
  -1.72943782866285      -0.637640157061291       -2.63426235679814     
 -0.214006842293617      -0.137485642436235       0.497125168030214     
  -1.54752968209461       0.578027855091483       0.701603379698834     
 -0.295274493685414        2.16602456459152       0.146591122286516     
   1.19292562738483      -0.122456542573866      -0.331034679933188     
  0.508386126379070       0.669979350563954      -0.326432648955603     
   1.39227809285837      -0.944963503135734      -0.849403579746404     
 -0.957071465023872       0.487041694546629       0.361587050562252     
  0.462855042657071      -0.596582675863893      -0.308875350245650     
  0.646330695558144        1.53058865576882       0.375417556550092     
   1.22745019924594       0.922415856527194      -0.758773966576207     
  0.228732941721508       0.263755031278661        1.43081689962385     
  0.475043597418099      -0.300403820225399      -0.365447528680442     
 -0.547023427475351      -0.371897529310327       4.671894453303865E-002
  0.509630507969146       0.150105781405368       0.619750033406482     
  0.375552582983398        1.04525594066615       0.993419172372878     
 -0.509819069731432      -0.441570098169756       0.430527910401403     
  0.589321884723523       0.771834706553601       0.665058786308446     
   1.86614506824565        1.74336353748409       -2.70668847488179     
 -0.921381340132064      -9.382119277002007E-002 -0.853704060431144     
 -6.236108599642885E-002 -0.205002560608141       0.535222513350213     
 -0.377980314768089       0.744777535920090       0.116839252652113     
  0.663157981515771       0.200799288467973       4.549846851544002E-002
  0.330017174039300       0.112774472672848      -0.349662622208959     
  0.386593979475636       -2.33529058178635      -0.358124554500852     
  -2.54668350225488       -1.82652409295051      -0.389640015235973     
   1.22902827650268      -0.711303747816554       0.167649937328432     
  0.730856718516501       2.659135682848229E-002  -1.05087184262033     
  -2.14262650025821      -0.296785047762406       2.970169259109830E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.18333727824819       -6.17294047964425        13.5029853308498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.76114944809846       -6.78195231383000       -3.54142300437197     
**************************************************
     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
--------------------------------------------------
  5.402652397994365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99772014703646      -0.120291456024012       1.091844937828150E-002
  4.977953087008732E-002   7.76984833759206      -0.149286996144006     
 -4.114810266651328E-002 -4.481737090533795E-002   7.92016634104293     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.48640106631403        6.35589409635183        4.62681668846410     
   5.57449431280904        6.46605217939591        4.80441238100707     
   1.13847323355828        2.62167745152273        5.06582720204942     
   1.54594955006681        6.64373976031152       0.693202117099804     
   5.11855717418448        2.55206116458795        5.27648178559560     
   5.64737640465260        6.27140806293759       0.787229881086689     
   1.15128539547743        2.64755384119743        1.26502896305976     
   5.19278755634234        2.46447796680759        1.11772980499503     
   3.06987485551252       0.781958838162991        7.08128778735260     
   7.36895841338516       0.653652267208636        7.02732491560090     
   3.38766431377262        4.65635673312626        6.85838614176472     
   7.37941163485956        4.38052663511312        6.94853486958606     
   3.27991320506430       0.663682696177746        3.10053321765240     
   7.22016655358646       0.568659086930563        3.02596677753897     
   3.40845176650580        4.63708365211532        2.73263503639798     
   7.22984800069253        4.53983759792810        2.92937764302276     
   3.37941841970670       0.359824322424122        4.91795267172856     
   3.58737189225381        6.49652641456175        7.29698560142539     
   1.18972532323780       0.551738856660499        6.90278570415183     
   7.01217373244717       0.725377562546566        5.06045494780662     
   7.14660036498338        6.43323753796414        6.62860219876619     
   5.20203906482196       0.985135047833536        7.11921681066721     
   3.59925008414437        5.32610813360241        4.87613173293955     
   3.05158825253657        2.65160274915720        6.45681127329195     
   1.40131832340117        4.78797864934220        6.53453379079982     
   7.07642308579383        4.26773287413816        4.97347757290449     
   7.52356054812926        2.54604907541963        7.11971701694125     
   5.34564689715186        4.16941880384096        7.31990645598255     
   3.02549259744205        1.02455148204906        1.13642299308986     
   3.08201402211453        6.42389456589634        2.49101149519854     
   1.11021333664656       0.892359601616762        3.18981005301387     
   7.63799580261022       0.402734338866808        1.12252437327777     
   7.47235868267429        6.37714214257197        3.05513121703721     
   5.27297034953549       0.343263354817310        2.81203245123318     
   3.10797959819615        4.04941620473699       0.834664720697511     
   3.57358552723545        2.86779101552348        3.45756979048885     
   1.10194094952899        4.18624239267572        3.14388188955122     
   7.71519641725906        4.79002515109939       0.861122907775230     
   6.72664584373545        2.66684140660590        2.78937880672990     
   5.24432062745550        4.67556977178866        2.48461920150211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.689333861454     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.231073141675341       0.302636375516383       0.488905673137268     
 -0.351337161499412       0.611090250937745      -4.124913699040088E-002
 -0.110502481863656       0.117968715672985      -0.545099183496576     
 -0.633933412268116      -0.796594334029274       0.170393653222427     
   1.01812490020166       7.605109292052684E-002  -1.03436918541979     
 -6.965996224830952E-002   1.04140645111753       8.796877284577043E-002
  0.237279501618082       0.209638869289313      -1.479840421213692E-002
 -0.905404707971959       0.264317958174641       0.195590203625463     
   2.02843953921418      -0.852162937927491       -1.00874402322211     
  -2.03431898462646      -0.672763843885358      -0.379640181023804     
  -1.04027456360539       -1.39871149329693       0.354901807311701     
  5.015943820146056E-002   1.33446073457506       -1.14838010755204     
 -4.959614656908768E-002  0.337928137292939      -0.789524417634447     
 -0.659706724317664       0.432549037396043       0.480554506774931     
 -0.128783171906153       -1.29050703995438        1.05078156617870     
 -0.142222754075533       -1.46014196578908      -0.217943071542106     
 -3.582171658432179E-002  7.354758383933425E-002  0.923076341162913     
 -0.297729176261468       0.758269931535624       0.252838171251901     
   1.75878193491061      -0.389939301688931      -0.754513228006042     
  0.193619115189660       0.856423260465061      -0.481114053117032     
 -0.170346555448184      -8.561526989527000E-002  0.777241334717079     
 -0.194793837254552      -0.520672640091497       0.200034909940091     
 -9.310253313910132E-002  -1.55306542786094       0.213740409371685     
  6.741266461981603E-002  0.159612974567981       0.360763265486111     
  3.785810366253670E-004  0.508833075117916      -0.235729860835961     
 -0.507442851573405       0.133966487565960      -1.880997165527293E-003
  0.311857165105973      -0.568168419566339       0.511895157227755     
 -0.196887019890392       0.505006437367893      -0.829996625292794     
 -5.329654540385841E-002  0.253209401703721      -4.847396881050425E-002
 -0.904816959308485        1.27356464820304       5.585217539217158E-002
   1.46216623961851       0.537557743540442       0.733915274813796     
 -0.567353747794652       7.905465101663320E-002 -0.862109139041467     
  0.130763749761226       0.540060170983697       0.402182497651816     
 -0.285865982058158      -0.130646849108342      -9.155071357055178E-002
 -0.233073147667967       0.591411420382730       0.479296375610201     
 -0.720401876869003       -1.45751377704904      -0.437293142654552     
  0.964701998336926       0.373493139318586       0.384577245761515     
 -0.151753866343687      -0.261827020065517       0.883342741292809     
   1.72271789596825      -0.976844821837563       9.864858640911033E-002
  0.831879798818049        1.04137139065439      -0.191463878848443     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.9518143426329       -26.9428538719783       -30.6694737196146     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.16472009896347        9.18992428736792       -1.20166580499108     
**************************************************
     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
--------------------------------------------------
  5.402652397994365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01331968089302      -0.101278806434366       1.213847407898361E-002
  5.002876946926833E-002   7.74400417546608      -0.229186314545160     
 -4.113147180692645E-002 -4.479925703484514E-002   7.91696524145911     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.52578794460475        6.32989421599285        4.55684443299582     
   5.55404263956636        6.52652353080625        4.72371051844211     
   1.05482582241000        2.67443015656883        5.02743324919927     
   1.55759331778635        6.66293634477201       0.622033602103064     
   5.16471904621169        2.50920177967927        5.23572709442410     
   5.61350240835367        6.24709493985514       0.778895246057433     
   1.14951297223472        2.65354610612160        1.25311059418442     
   5.28294522411170        2.45916891682102        1.11187337780952     
   3.08910875499840       0.847830537510870        7.01843177286833     
   7.35400492037456       0.659080861696214        6.98803927095756     
   3.39984293064321        4.59284739564699        6.83099214378611     
   7.32838223760167        4.49738171200083        6.83963400525997     
   3.22402685788672       0.575781778818550        3.09502798505885     
   7.19529024641760       0.612941595735637        2.90851666574497     
   3.31630540530061        4.62712225532770        2.71177565324638     
   7.32195792183112        4.43346641459630        3.00451444175263     
   3.42226563366602       0.441374711926425        5.03053635434290     
   3.47998950952669        6.51681593553116        7.19118003947893     
   1.32913409930846       0.538554377529706        6.79575701277694     
   7.13944282916128       0.833925270684865        4.90161653937139     
   7.18310958554446        6.55337624097682        6.58958514728223     
   5.21525950529083       0.961895238827849        7.21077343289432     
   3.68751471358827        5.17525015608134        4.79959436546546     
   3.11883631933192        2.73495528205030        6.15842655781077     
   1.35340614703942        4.83739818117757        6.49248938552962     
   6.92413874335422        4.28422895542943        4.92395066173021     
   7.65131810272402        2.56416123648945        7.19558210135167     
   5.42578859159823        4.18763248606631        7.26824236365272     
   3.05183279388631        1.17484387297513        1.08787025041498     
   3.00625846965577        6.58806966930758        2.46269862393384     
   1.30136875720617       0.902202927866775        3.13887945239568     
   7.42930656489754       0.447493477651840        1.01634224059861     
   7.45184754151263        6.43014492044474        3.12946195979945     
   5.18344945346611       0.471358219227083        2.62713870795721     
   3.06571880084312        4.12818432091848       0.798924723366209     
   3.40847240605379        2.83943153563767        3.17832167049456     
   1.25042298086500        4.19647443591100        3.22747791784845     
   7.71598676399424        4.80285007837343       0.778819892634328     
   6.98155972794273        2.53142035793531        2.76745676561524     
   5.34556199890322        4.84705863231270        2.51568573659959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.632572697934     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.300606928390803       0.947035444806722        1.22419258632547     
 -0.485980374175045       0.201209541367035      -0.136228608086460     
  0.383855035137408      -0.763483244375743      -0.193522538491269     
  -1.00805122582039      -0.714193438839335      -0.581852406048711     
  0.471554251307071       0.348622764603201       -1.31906719936504     
 -6.009905136982659E-002   1.36183879591865      -0.339421095979739     
  0.758918510778336       0.258505216095823      -8.072575998326899E-002
  -1.25250938255026       0.388752679968735       0.390402248199552     
   2.60378002107418      -0.841182617321071      -0.720749908917667     
 -0.541525416127907       0.207595144977362      -0.403536388491611     
 -0.971509918228788      -2.105567671500742E-002 -0.305406773308926     
   1.10121530253193       0.184181005391657       6.267638888960611E-002
  0.244724218849505        3.62694672978242      -0.300041609660754     
  0.440587214003949      -0.369187211519933        1.49292883089431     
   1.08182634869600      -0.781764945541146       0.889863090520131     
  -1.26903613429555       0.852808258097531       -1.16448749073101     
  0.499260467858436      -0.554297234121449      -0.556925149315732     
  0.254817973912541      -7.991684542719388E-002  0.361386385267231     
  -1.36741565559425      -0.330211902730802      -5.200369307591406E-002
 -0.571093148293905       0.678011365421294       0.718104016537598     
 -0.560750970009500       -1.34450343673678      -0.194748140287120     
  0.128325581779372       9.653924923625845E-003 -0.885648116349575     
 -0.321602163371683      -0.664020468157907      -6.482523852386909E-002
 -0.240880333058382       0.208805795772746        1.77298584976522     
 -0.163630577472962       0.185597007018130      -0.539210842289619     
  0.374814502390493      -1.776330252494670E-002  6.028080959970273E-002
 -0.352722628399424      -4.978625272322310E-002 -0.534087547407040     
 -0.994115887494625       0.189717371460575      -0.649458253926703     
 -0.235617223566666      -0.473907795343502      -0.736775976156815     
 -0.155520801861877       -2.58280684045140       1.338586006393241E-003
 -0.727261697181687      -1.823991025782986E-002  0.204165139895063     
  0.564347925357932      -0.175962400196500       5.997956549259921E-002
  0.487039354056673      -0.689267568059002      -0.233978848610934     
  0.765414016506423      -0.518936719591626       0.742470297065904     
  3.175605038505485E-003  0.747920679774753      -5.087641548529880E-002
  0.956766679203239      -0.821691383201926       0.538878742170027     
 -0.303963487758349        1.08037311844619      -0.197353063142469     
  0.145161308094975       3.989456707746260E-002   1.36378355644576     
  0.793013743785671       0.779806297847720       2.043756176300118E-003
 -0.167898015677996      -0.490160383993497       0.355998754795238     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.4321251766122       -17.1913569990534       -36.2613518840521     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.26698880959602        18.6868455614031       -11.9204311122285     
**************************************************
     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
--------------------------------------------------
  5.402652397994365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98326534547529      -0.189549844577283       0.154406746161149     
  5.016884552779160E-002   7.93235026777364      -2.608406444721940E-002
 -4.033599183624964E-002 -4.393284233797649E-002   7.76385165222888     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.953627690776471        7.77510057300493        4.44010611831465     
   4.96424050374988        7.52309424445361        4.23936003683290     
  0.962342836596793        3.83771773156326        4.63447690121621     
   1.11628228675674        7.55791225389017       0.632109761318972     
   4.99260490928910        3.80073610684927        4.37705138866644     
   5.15516198066621        7.34521522680928       0.416946579262212     
   1.06281901634085        3.65453773145731       0.618886592266398     
   5.12295488585936        3.49712246304676       0.652301028633353     
   2.83859403044859        1.61701335022014        6.35844230133711     
   6.85995406243240        1.52010056252547        6.39658103449190     
   2.85531744419570        5.52525414594632        6.30456125639820     
   6.86122996473346        5.35007295036848        6.41976751557802     
   2.98110592157948        1.63171195636689        2.48675604067294     
   7.06011721943534        1.60786676786021        2.58301456152270     
   2.92763997627829        5.50447556791188        2.53948097680745     
   7.06384677424605        5.51950068670295        2.56651774942983     
   2.61359726556868        1.65778561108261        4.46516700593936     
   3.40884702162836        7.51687778867675        6.24344507946713     
  0.978857368054172        1.16482627146213        6.52110238026913     
   7.25864600791479        1.99827019265668        4.61196030346800     
   6.68369345039848        7.49772240543640        6.10036323994884     
   5.06737071680853        2.06787527027391        6.27083699283726     
   3.18935576663877        5.39764499682162        4.44163884932431     
   2.45136625823670        3.55226799610173        6.49050916945744     
  0.942127745398042        5.91734504006279        6.14644163907842     
   6.77584915657980        5.28795976959095        4.53885345283865     
   7.34933946332441        3.48197406617682        6.84666143627297     
   4.89275337153837        5.28765841614405        6.60543819010180     
   3.06196383553364        1.52069269815152       0.569323670356677     
   2.85459313877835        7.58094424917430        2.82478871658860     
  0.944378524815183        1.74453042739252        2.10798278279026     
   6.78124580576330        1.31076277474682       0.777753443166867     
   7.23575843403139        7.55608059512785        2.94658151629016     
   4.95750492675239        1.68065415326822        2.97500853602385     
   2.69567999607316        5.71780290830658       0.532352901312967     
   2.66612458517609        3.61588550973814        2.59637673775645     
   1.00234794169003        5.67736285218516        2.63042685272121     
   6.91106255251569        5.89707832267839       0.543421841788733     
   6.96287663938758        3.52132153013489        2.31165134921366     
   5.16386474521164        5.36472746870310        2.14532488764955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.441384520906     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.686553444580770E-002 -0.239843875057155       0.385506776087536     
 -5.891887378830584E-002  0.592721266134986        1.08485487107494     
 -0.258550504425051      -0.575671587754751       -1.08142636500746     
 -0.402972948357938       0.787116157958697      -0.454403271041568     
 -0.203628697940817       -2.02988431955807       0.507483693488955     
 -0.674056579505354       0.566724676815827      -0.938876280768657     
 -0.157930230007300      -0.363906384306246       0.766095051029628     
  0.367029103811707      -0.578964399109583      -0.778087237832366     
   1.18204092724781      -0.707642886025618       0.340375030737502     
   1.29765415209034       0.178579836036203        1.33249016268120     
   1.45402815914526        1.08616346669229        1.35913343031647     
   1.31916383277081        1.72123071217208       0.611484360603990     
  -1.12275270672413       0.362449449869434        1.02540268941560     
 -0.734418902072711      -0.270098711557693        1.17270083983458     
  0.359845242850902       0.695640647179702      -0.723508527401262     
  6.137911557144590E-002 -0.175933571327082      -0.315321877938174     
  0.247243722171757       0.572201517361574      -4.573469576908676E-002
 -0.127935305005937       0.181589447653594      -3.984779580074234E-002
  -1.01699874783365       8.663534192721901E-002  0.407203207347535     
 -1.881284664919636E-002 -0.749960248463294      -0.927701675562087     
 -0.800780637837126      -0.183498145155889      -0.218561021961916     
  -1.06185457206053       0.170130915009384       1.277963167075991E-002
  0.186261575001262       3.815222579608585E-002  3.024782163567950E-002
  0.404359361311996       0.344721387062019      -0.269796581924591     
 -0.274255220210700      -8.365891304090059E-002 -0.350532813249330     
 -8.404420303199742E-002 -0.447765785133051      -0.952966277048021     
 -0.881650352125767       0.405899392511940      -0.300988653950220     
 -5.030179437270357E-002 -0.885138994633589       0.178098535581672     
  0.864644857909598       0.123458675923390       0.171634119693471     
  0.921395899560408      -0.712679791490466       -1.18462114609954     
  0.854034633582725      -0.462618572641778       0.186322415669358     
  -1.13221676416573      -0.512121732820370       -1.62304656514056     
  -1.05728872387717      -0.648575785424670      -0.531585556561152     
 -4.620145604145912E-002 -8.387904045221833E-002 -0.545980179484971     
  0.330937184578719      -0.138381664037286       0.457639379077573     
   1.26368746439724       0.228471334157234      -0.784749532002909     
 -0.719418484047721      -1.117500791400303E-002  0.145428478955485     
   1.90163628461194      -0.336925855218689       0.513793077614455     
  5.108373109602850E-002  0.960745850040089      -0.233685787456078     
  -2.21235698545083        1.10591897784819        1.61461636823373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.1517989412043       -52.5716422970216       -39.7220971113150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1460046364157        10.4657193203993       -7.44652016599567     
**************************************************
     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
--------------------------------------------------
  5.390620569154937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79435741291061      -0.130378147092404       0.134593991965892     
  4.926365005408556E-002   7.99091102291327       0.220942501467808     
 -4.041545372301319E-002 -4.401939001923334E-002   7.77914643670506     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85288203940436        5.54174737152930        4.88527741074105     
   2.99214846916299        5.57068763368778        4.62526271920890     
   6.86947311083016        1.57271408531798        4.72310968217843     
   7.00862342764517        5.58618716397200       0.936784801406156     
   2.98826578428344        1.33246129664099        4.81470018423525     
   3.01405413291231        5.71981679831457       0.756028561986051     
   7.11752907776459        1.91713640944879        1.04403098519590     
   3.22335433232727        1.47213270357769       0.679811788136761     
   1.10683336114532        7.67399185395271        6.77712314736678     
   5.04941382818331        7.54694731828205        6.85258170619629     
   1.10295258932259        3.61539719987524        6.58536350701542     
   4.86342565434529        3.67921588663465        6.70472834681202     
   1.16744428676859        7.67983006977146        2.87820124361482     
   5.06928149638186        7.42497894284960        2.92079648286265     
   1.11031652155611        3.75627672163192        2.71242818656889     
   4.88941355120887        3.59330994583093        2.72036962651626     
   1.07747178590220        7.19556047094149        4.64459068704497     
  0.956089478959918        5.73277313037001        7.03124339030362     
   6.94704453964900        7.33380622687449        6.67993024137370     
   4.90494866704634        7.71435923032707        4.90306622656012     
   4.73112771974388        5.54796928633627        6.65284521801281     
   2.99984580491450        7.64375905047804        6.84985650067171     
  0.789371987016013        3.95008761735563        4.62647878057741     
  0.978248541839742        1.65481226065979        6.32112985701778     
   6.86782333922552        3.65061504480308        7.06884498167636     
   5.46210182979096        3.37037217587842        4.76953085310468     
   4.93499164452472        1.58572124134836        6.58879175321472     
   2.99296604343846        3.64225022204023        6.04070346016911     
   1.09040042281076        7.87054232573559       0.910177078899605     
   1.26981471400559        5.65829646005692        2.40337739509138     
   6.93170393456539        7.15831756569886        2.98164422531464     
   5.10680642932735        7.33997254956980       0.905785424493428     
   4.84415044169896        5.59009339229642        2.81228861608243     
   3.05378758663924        7.70686418709173        2.87603284332053     
   1.37006761400780        3.20894474034047       0.775572981889999     
  0.799244495081107        1.70008406203325        3.03725403961325     
   6.97019246898297        3.75728374418105        2.28459141164657     
   4.35498711909762        3.69761973238265       0.836811873650334     
   4.93619731569297        1.64805617748305        2.67005924704137     
   2.99389876808166        3.71986825905935        3.11211063837790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.881151353315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.276828818815439      -5.480292575568965E-002  0.183478342142526     
 -0.296707480251852      -0.236999659507577      -0.252716641403980     
 -0.411344493962214      -0.258858716095488       0.996517622192640     
 -6.288120547338702E-002   1.68594244504370      -0.345521811708413     
  0.448748839732992        1.47237893456943       -1.19484317061261     
  0.158892259898105      -0.434563621368893       0.475464400015504     
 -0.303833186466713       -2.06189849830242       -1.28711190363968     
 -0.238693014486813       0.714785267909143       0.960533114680412     
  -2.04341619704685      -0.830793164884939      -0.268255528720037     
 -8.489849922340556E-002 -0.211652289307610       -1.33875214415540     
 -0.361137607663182       0.407132745559374      -0.343969548943321     
  0.675847838678180       -1.41499163061169       -1.04527219609475     
  -1.35168020403552      -0.668746121188128       -1.58133811411374     
 -0.892996624844102        1.57688473998568      -0.341030440907254     
  0.304534889497586      -0.711713577339640      -5.734465299190597E-002
 -9.069744643059897E-002  0.243133798069130        1.03413303853180     
  0.825104382589729       0.316778375161418        1.82449853584349     
   1.47457723956450       -1.23293812376982      -0.418748258579336     
 -0.257495324249070       0.621486072471855      -0.158647499354719     
  0.335689552404205      -0.459582564478546      -0.603603046811022     
  0.587125858744230       0.252931739068758      -0.443454227787768     
  0.788316767124386       0.299813098195512       5.194753704855093E-002
 -0.487701017293626       0.630210128509414       0.373761593821024     
  2.654501123528587E-002 -2.740821377264514E-002 -0.298751746281663     
  0.250787844919066      -0.167318577111318       0.474865643495819     
 -0.426797417457372        1.49216223528637      -0.753395820375539     
 -0.405238971562677       8.069021967115397E-002   1.26065457271081     
 -0.354580798403441      -0.684993607349757        1.04875870940070     
  0.115992434459012       0.866257674597934       0.359021822365918     
 -8.632107776742153E-002 -0.302069521705773       1.703069024538250E-002
  0.567676152700574       0.721917065356820       0.405151534015817     
 -0.564116971695587       0.614835876024841       0.915493358170533     
 -0.138661315828419       -1.12676989465438       0.701701954630929     
  0.476131107848952       0.558174037767425      -0.249232536440517     
  0.652761188122116       0.540711109814729      -0.459465205896258     
  0.366391873752092      -9.051492585664442E-002 -0.387408210525549     
 -0.844518238247869      -0.370541505250426        1.57664446763744     
  0.325506459212491      -0.388856028923725      -0.578113556175367     
  0.696731351985498      -0.485148448615083      -0.648753640941786     
  0.349286987587768      -0.881571376190759       0.391972138115814     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0920181330874       -38.5181719656077       -13.6341752440708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.91027816039245       -14.8949530185196       -16.7327013419980     
**************************************************
     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
--------------------------------------------------
  5.390620569154937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78568339937314      -0.120989257028762       0.132542064922605     
  4.931316606246049E-002   7.95836089486380       0.171553666353081     
 -4.029284854461666E-002 -4.388585186317343E-002   7.75554745292895     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80275609476899        5.47548242054657        4.83138819426629     
   3.05372565718743        5.51145446107704        4.57777148575205     
   6.86370577219135        1.58651331694511        4.71040360953732     
   7.01863907889441        5.59677700015526       0.961650417660519     
   2.94416630063523        1.31394345759799        4.78298948626931     
   2.94414134147021        5.69912584204283       0.725292594515781     
   7.15460849506360        1.88996110333954        1.02351744441212     
   3.15163724520728        1.51217040201768       0.583404137715557     
   1.20979866093949        7.61366527077098        6.71564434468616     
   5.11647372934326        7.46076336875764        6.65535624962083     
   1.09381624320516        3.61422187961348        6.50993437150206     
   4.98916496993860        3.57081983043225        6.69687691294406     
   1.20230185096552        7.68914488870051        2.75336852570244     
   5.07107544639091        7.44385881117565        2.78565666165816     
   1.09829662256341        3.77216695358970        2.65352345465319     
   4.81580722923751        3.61895105981903        2.66249838636447     
   1.11624450201729        7.20148930612671        4.64662711053886     
   1.07034001287012        5.63021001292885        6.91734377606071     
   7.01927079444079        7.30713076925895        6.57903559823555     
   5.01931802847701        7.65622174131332        4.66011139948837     
   4.65259848890055        5.68237786957658        6.56539146120187     
   3.08550302929636        7.76531731611382        6.73975534056349     
  0.731903702571974        4.03497574957521        4.58846376330545     
  0.944705322351053        1.65456669344502        6.27762629423087     
   6.85067453112665        3.49918526098147        6.94573581178609     
   5.34286344910846        3.49132534225409        4.61696007238913     
   4.96814486769289        1.48624072429847        6.58099083112027     
   2.97813546410710        3.67675315224249        6.06609963341862     
   1.41389677561969        7.67113975328137       0.885737987438837     
   1.34599574124091        5.60701096259357        2.26618870644817     
   7.05073410380654        7.08441689833875        2.90963078951328     
   4.86341149381058        7.30809724891320       0.886788937813790     
   4.92598616689697        5.40197224476353        2.99605529018999     
   3.18369395288331        7.83319918466436        2.90540071055959     
   1.40801377444009        3.10292617484676       0.649951442933263     
  0.817524102971500        1.73857378166348        2.81361778751482     
   6.93691762867425        3.63944457547147        2.26838775812578     
   4.46169252608556        3.49947067173979       0.729647556723128     
   5.01078151874267        1.61519946381380        2.46991734211083     
   2.94076910648491        3.46490985926668        3.01726300854823     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.009339679527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.377511602700607       0.644010786187539      -0.141319126679227     
 -0.705110042904139      -0.107429944388877       0.255513567714457     
 -0.456660766053520      -2.957765257032585E-002  0.286446212832947     
 -0.136168970502954        1.01018070571238      -0.644610945894595     
  0.923118080000491        1.43349192142308       -1.83644346893712     
   1.74829415051124      -0.788183872316831      -0.709318894813789     
  -1.26151447187060       -2.80140722345861       -1.71468047953540     
   1.01495192885513       5.684842261678987E-003   1.54096076834606     
  -2.69691796057445      -0.843495946881793       -1.08108259005089     
 -0.868379267993100        1.08625472767838       0.312639480749916     
 -0.138409473965562       0.168746029846360      -0.198612417430680     
  -1.72409506241834      -0.427842982653531       -1.14381528925702     
 -3.124841030344734E-002  -1.37563371231194       0.612240568545197     
 -0.281988100087098       0.977328418158426      -5.297065347174119E-002
  0.693647792115441       -1.92341738763620       0.154124151242329     
  0.667306555550157       -2.61241524921854       0.564674623428780     
   1.07508013833463       0.775023245217362       0.638483410065598     
  0.446301114444609      -0.670151195795071       0.214006017234439     
 -0.482258135786154       0.355822190252491       0.709087323830631     
  0.469420542084453       3.954381486695770E-002   1.12577944476993     
  0.994110663351385       -1.84205316202782      -0.582640033726434     
  7.210296131340374E-002 -0.567952867673574      -0.521110740558886     
  9.279066730433190E-002 -0.149023397545591      -0.302162345322916     
  0.132932722357810      -0.326852082458981      -0.528795639073514     
  0.849150688184615       0.699942742048905       0.340538083076600     
  0.175845057102728      -0.227531271010732       0.778376038101757     
  0.305897264210545       0.705514129470893       6.712345873820501E-002
  0.244943534808297      -0.962148191640982       0.553070224480379     
  -1.10198051232803        1.27406487542801      -0.689517138180722     
 -0.625709180652228       0.139488129902717        1.01091064013070     
 -0.387340938149146       0.631239746100815      -0.762115268070542     
   1.10241942257190      -8.897738719128549E-002  0.172804507342923     
 -0.126513214882590        1.94221118653058      -0.724947431950727     
  -1.58884000264039      -0.100139131342290      -0.137429873215416     
  0.122018803210829        1.79833746923843       9.135636188313889E-002
 -0.206236294541403      -0.852214664432370       0.911338204002937     
 -0.111752364677644        1.58557120371830        1.18503035526999     
  0.449712923842794        1.24342395247607      -0.285162930641812     
  0.947503019810760      -8.479097756443468E-002  9.633538098424936E-002
  1.696600608445641E-002  0.269860763386647       0.426256547523849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.31759230177272       -6.36601459978703        13.5701910545325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.75660645700421       -6.91235155511704       -18.4796898218787     
**************************************************
     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
--------------------------------------------------
  5.390620569154937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77975952103392       7.614630844585310E-003 -1.533157635232910E-002
  4.871630355898774E-002   7.84394195782171       0.147356594295879     
 -4.001441075036927E-002 -4.358258514864370E-002   7.70195388472598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09003143853576        5.10310097922196        4.05104617075168     
   3.09084963609935        4.83206756595887        4.00912905392881     
   7.27259284644566        1.07396104421607        4.23110394989938     
   7.10411217937478        5.14926816852512        7.69575572969304     
   3.32363290679233        1.33314297391876        3.76997865555204     
   3.28274101266225        5.18522316114133       0.151009948352079     
   7.14806251428138        1.29098804155189       0.289924349164480     
   3.44382963842225        1.01860581429571       2.461757209976854E-002
   1.17663898952404        6.97992358221137        5.93010150272355     
   5.10589428227539        6.91544014804766        6.00902372523582     
   1.18002191321549        3.05903744886812        5.94855217681661     
   5.23589158812886        3.01933121043757        5.95701168823843     
   1.36277430419805        7.03483410379659        2.03153360740439     
   5.18120117152503        7.00613606546515        2.10202653649672     
   1.26929162302062        3.10111405043956        1.95395601993518     
   5.15993153239721        3.16321461256405        2.04959054613910     
   1.18346515334796        6.96891823917589        3.92951237607869     
   1.01044775333407        4.83234909865314        5.63497126717457     
   7.07592243876641        7.10765677107560        6.12374964404459     
   5.52972009689831        6.96599229009698        3.95958962826019     
   5.40680378464619        5.12837318298477        5.94365155148277     
   3.25705760531497        6.72393351900747        5.88531202604634     
   1.71395998003341        2.88043844851699        3.98104042100661     
   1.45298641081559        1.14497856679553        6.07757143455455     
   7.08092864853849        2.99922819648991        5.66830339064105     
   4.84291290453018        3.16841408067388        4.08259600943056     
   5.14556554907266        1.02773869818351        5.82111150016100     
   3.17850151029254        3.08067305242824        6.24201662400683     
   1.34016131183440        7.01125886426916        7.77780825995118     
   1.44857836335629        5.07620452914999        2.07569778825392     
   7.19519198322819        7.00424621698938        1.69438464226365     
   4.84329583062404        6.71584096520762       0.284814260523534     
   4.90460033119560        4.99629091462473        2.14698862233542     
   3.29560713538216        7.16434073964789        2.00963745424685     
  0.823788831865365        3.22552437368208       0.128056290402256     
   1.17966028348371        1.22445672810358        1.86529885050750     
   7.15350267797697        3.30983145334511        2.19803230474999     
   5.32517896785877        3.17285193400640       0.106989454917956     
   5.10828783157689        1.03126651930377        2.02200257395438     
   3.29257134058137        2.99139067099057        1.78555361311047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.042231193162     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.881037832489802      -3.874207819594436E-002  -1.49185899607337     
  0.478638485345818        1.43646799908510      -0.270717994761034     
 -0.647458443182751      -0.104876102014550      -0.954579271118853     
 -1.831078916384792E-002 -0.176754174691957        1.39550427603440     
  0.155022170409074       -2.24119545365381       0.606277057778325     
  -1.09723932539231       -1.93446571808228       0.525400355375376     
  0.303378724203658      -0.563442723949202      -0.233072151718997     
  -1.26789093037351       0.993237855935084      -0.296993304289896     
   2.05338632018361      -0.134338532939401      -6.825070857063209E-002
  0.622738477744059        1.03825907982206       -1.31273718923310     
   1.92795528936950       -1.92896994836843       0.102719940969312     
  -1.74676578182946       0.580091768396700      -0.262890872546181     
 -0.384146676973793      -2.826166981860828E-002 -0.190651907868730     
  0.881533747125315       -1.05842533404170       0.898224972315115     
  0.783406460495721       0.727629404268416       0.976028307377335     
  0.857281707367303      -0.571941699705665      -0.432368144446257     
 -0.429874308405480       0.357971975345221        1.22677528552756     
  0.607694796490583        2.94441248604333       0.617586824778101     
  0.385746122487853       0.464154581331220      -0.144002334697348     
  6.191832190307146E-003  0.256143967201604       0.924792837399834     
  5.112963313632280E-002  -1.91529766096457      -0.303769423584947     
  -1.02969343022593       0.217366621605527      -0.588414417867202     
  -1.32219916202087       0.451191735468506      -0.306484820557790     
 -0.805485962327204      -0.672668214863954      -0.650322319154337     
 -0.288356596275137      -0.898382475741637      -0.532672173497733     
  0.294831625914074      -0.326574753991020      -0.847797224374814     
 -0.405006090819453       0.309362672064806       0.342791888141993     
  0.221344454298352       0.868828344285547      -0.113025709984733     
  0.704400115865279      -0.824360904903562       0.622035064875730     
  0.284168400646688      -0.355087981203654       0.260669686003499     
 -0.670799372565745      -0.338898213108865       0.448045633267633     
   1.75064096779936        1.82526937162831       -1.99710835191017     
  0.244338845692753       0.961898993675914       0.203095142840649     
  -1.67326837459110       0.103586019295725        1.30024305055135     
 -1.885501661338805E-002  0.332730531936062      -0.892594175114796     
  8.261799321275898E-003 -0.911426522463828       0.200106749809336     
 -0.867991372385535      -0.331643677839162       0.897809782537350     
  0.947524673444761      -0.147340367847151       0.517737553012794     
   1.10119218155596        2.04937472909142      -0.411342992025842     
  -1.10656523174236      -0.428683112838328       0.252718840427595     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.6578737333748        35.1585871440877        29.0527699682035     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.75469396836530       -15.3439960434158        5.88286767818048     
**************************************************
     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
--------------------------------------------------
  5.390620569154937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80357963216800       4.348030285190902E-002  3.663932768110891E-002
  4.779564527858645E-002   7.58786877548943       1.274432140260056E-002
 -4.153759015100388E-002 -4.524158985922877E-002   7.99513469837686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29532294240754        4.63707720527923        4.02522510848383     
   3.37211439111809        4.60795915266498        4.30805732003094     
   7.27878190554947       0.963405089691516        3.80752550942379     
   7.27832333857848        4.63073736430676       0.107943719212717     
   3.34227585963464        1.04264205037262        3.99705867218093     
   3.45355570396882        4.64676513865831       2.902687363211857E-002
   7.24651411162305       0.825870141500609        7.54025616695535     
   3.27801709638712       0.766295896975631        7.90674698022284     
   1.38986389902383        6.43808669433506        5.79344644659109     
   5.38787003093190        6.55609243265462        5.92756585816141     
   1.34338619000711        2.64100882580694        5.90824901371889     
   5.19783734870840        2.70648010321908        6.00269093724642     
   1.47463435241645        6.42501007455931        1.98511899261240     
   5.39040845211752        6.55827176697424        1.96265903623836     
   1.51680534175871        2.72969946546049        1.88686453640431     
   5.29664088088157        2.70282024389400        1.91461217587918     
   1.81055151429919        6.78716557262346        3.78034118178702     
   1.17514560644111        4.51093044211992        5.46254163765278     
   7.36265051262928        6.65588136608892        5.65916061622696     
   4.86928151186525        6.48679200386316        3.96275738297666     
   5.69660000733185        4.55564579823877        6.05470496941057     
   3.54251979357669        6.02442904809423        6.28105064374404     
   1.70268654839648        2.52378088322210        3.84120694999680     
   1.87133154948104       0.684364193842397        5.87696698667062     
   7.19831138149537        2.41747264341877        5.70813445295517     
   5.22127219851961        2.86277484575384        3.92180432581072     
   5.01092773866239       0.865652320265452        5.94225047911525     
   3.23093796460789        2.88008413124183        6.12339122983474     
   1.20447493649344        6.28217860525058        7.78332885887880     
   1.57787190968197        4.62992284215540        2.31863779414941     
   7.36721470725789        6.41071962513789        2.51477191854919     
   5.88747583519209        6.67719788495878        7.96963262412940     
   5.53832585231592        4.66346624005294        1.79618155996351     
   3.40199224585582        6.50593223352537        1.34764008041807     
   1.12764017885979        2.91202972186580        7.77138808363065     
   1.22052334660702       0.796808181327401        1.59894646691887     
   7.57076123024475        2.81001060391298        2.46673656437559     
   5.63187016927478        2.60320683101590       3.327023259565740E-002
   5.32994738182715       0.927634977070926        2.04985566645433     
   3.34155560916425        2.61596962723060        1.40708723238646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.098706878765     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05910701311615      -0.422083761879900      -0.410160366357934     
 -5.589327351417631E-003  0.556525448943713       -1.36412688434288     
  0.525234301520128      -0.744528702012718      -0.581573813564447     
  0.242369769767415       0.555427065946844      -0.489831196771384     
  0.814770302853065       -1.65622111452768      -0.396668836754834     
 -0.554332969228406      -0.774954905933329       0.346743759636423     
  0.692612005233570      -0.478431148213475        1.53274902874506     
 -0.166628895688472      -0.481342899887057      -0.461828691985665     
   1.67279441423919      -0.130060650116672       0.663132103319039     
  0.213138486445483       -1.05901411207523       8.154273191615166E-002
  0.328492010635415       0.134348010359574       -1.18555275577127     
   1.85928140939796       0.470006525063253      -0.344099007307980     
 -0.391227766626704        1.43839355403013       -1.52235418918993     
  0.134152514084047       0.384177951861085       0.151003057981690     
 -0.522229822953053      -0.457911828812588      -2.401194034825620E-002
  0.584627830966613        1.09417282447124       0.553392159703212     
  0.230930081784112      -0.352556473928479        2.01434418562700     
  0.698370586479040       0.571874421719840       0.908637029683731     
  -1.68098935159883        1.26953437532445      -0.385859039603685     
  0.531445064577144      -9.762488655532139E-002 -0.301602562713802     
 -0.411223498949372       0.591325739534552       0.230025196329443     
 -0.692520595531325        1.08223355260404      -0.685730301916065     
  0.124050117807806       9.634122217971089E-003   1.07030169574365     
 -0.989149542817221       0.823274608352212        1.36334312995072     
  0.437384883806061      -0.444714146274281       0.215269956546326     
 -0.803370279009834      -1.193455979646451E-002  0.556979223038370     
 -0.107184572095720       -1.24826054665021      -7.802225185954083E-002
   1.19148077818517       0.784540525024280       9.028531199093191E-002
 -0.230279463704177      -0.398836004409900      -0.247855078004779     
  0.772127343858795      -0.953290046915844      -0.309370784175596     
 -0.455176963843034       0.863397261225327      -0.942227653877121     
 -0.786738644152590      -0.338521837075933       0.170323204624685     
  -1.30095396836879      -0.505273973080357      -7.859124502814113E-002
  0.587224291087870       0.652668639994318        1.21969211489685     
 -0.105560497843799      -0.323924194222854       0.701611079618202     
  0.586542559016899       0.143728714908565      -0.437679082117666     
  -2.81164340803442       0.474132529787797       -1.25146687059188     
 -9.415538144380911E-002  0.531872569337681       -1.33834921439470     
  0.141942611780870       -1.91640185698246       0.350987531973704     
  0.799938515463781       0.368506013904594       0.623591632774732     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1914115161138        69.4218312828549        7.15877657335984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.92765901776582        1.86233409285825        1.12878481256421     
**************************************************
     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
--------------------------------------------------
  5.390620569154937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01374490366402       0.114929891404830       0.152081578557336     
  4.803924494946162E-002   7.64857214330370       3.974106527430229E-002
 -4.139393460398113E-002 -4.508512422616248E-002   7.96748395011680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35220368060234        4.56286046748384        4.11969467755095     
   3.32079893852019        4.59547852513252        3.93115004188454     
   7.74787548162546       0.562682983266418        3.87259710200564     
   7.59601238578493        4.61194128230429       0.309171517437729     
   3.65399787732187       0.800015819054935        4.02584680296487     
   3.86380710063131        4.65568565725847        7.97616895897459     
   7.73069164976326       0.715828144256765        7.93895230018132     
   3.82688227862712       0.723571140562430        7.89477408579799     
   1.50182693025904        6.44046832172045        5.99944133598443     
   5.61031079566315        6.51658160045007        5.97786055900325     
   1.53420940803753        2.77877978305219        5.97369148635866     
   5.58264715004299        2.70638432847648        5.95794163186741     
   1.52762371553787        6.37379566503795        1.84047021688506     
   5.50424604835162        6.54493464593331        2.11864955302744     
   1.54398562120303        2.70845471883645        1.88515267907511     
   5.44916199281990        2.66312854515684        2.02857966966704     
   1.64815244641089        6.62945082794628        4.00263793328290     
   1.37957092637632        4.63205797344754        5.74062771043705     
   7.41680329490751        6.67645024110728        5.95466993589010     
   5.30379489782526        6.17864300009001        4.01811648594101     
   5.86291098856746        4.51244315443818        6.40484874311694     
   3.59552505531985        6.18358517392276        6.15141115492381     
   1.83729625371639        2.66025693472674        3.99576893620556     
   1.90095121013214       0.713580835054814        6.05200415075374     
   7.47139602597764        2.39051279320695        5.71551663007526     
   5.43322888592378        2.99145199613723        4.04869776304044     
   5.40782367713689       0.737153364691039        5.70854168392137     
   3.55398913373767        2.93422967919282        6.23340166142870     
   1.42841110126244        6.38947300168721        7.94490816480230     
   1.88150186182424        4.50708405658085        1.97452831132559     
   7.48103791998390        6.19634969654103        2.11012094797376     
   5.75580556297446        6.75492239911042        8.05306426773381     
   5.31560545798533        4.51247532859369        1.76888188231604     
   3.47569399274753        6.76015689079743        1.68743765710524     
   1.14304344342798        2.83473585512741        7.95527369588857     
  0.823611889586933       0.755221965968248        1.73007148886018     
   7.40753409907061        3.02977966996377        2.24067788610536     
   5.68272500481569        2.27899470138757        8.02957001566056     
   5.72959355298978       0.732249062300165        2.46601993274872     
   3.55741703066787        2.25312734124819        1.81926779656477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.758026295880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.308863655408805      -0.705301678969443       0.429072410969186     
  0.723914739026284       9.796639837920192E-002  0.816676432411891     
  -1.11495692563987        1.64509086047581        1.31043058647818     
 -0.843726518036983       0.275331543905743      -0.602906775966581     
 -0.227470815380362      -4.702825074230298E-002  0.253006934442084     
  -1.53873836958219      -0.383037388064340       -1.05117830109139     
  -1.75046865882093       0.810013145535246       -1.26746612619083     
 -0.349926926898228       2.441839698373971E-002 -0.834321657893151     
   1.45628496949194       0.527100167977325       1.562763911482341E-002
  -1.22880983306463      -0.593657022131944       0.630868290270357     
  0.403435420553657       -1.52285216769406      -0.401943090093415     
 -0.371829508702291       -1.44821908768840       4.759087379955836E-002
 -0.278600864811092        1.67957482747186       0.326227780041610     
  0.276660400325598      -0.378780047803656      -0.850728825892689     
 -0.972968953028719       -1.81391076299343       0.279199264251465     
   1.55404940990251      -0.921530914198920       0.448986205331440     
  0.454504326168119      -0.294151425140489       -1.09110691943080     
 -0.966722263748321      -0.876301114617543      -0.371264299984516     
   2.39395992121818       6.831422241182641E-002 -0.451495761284185     
  0.139283385157286      -0.123644481290067      -5.252284202528187E-002
  0.154093891042140        1.14951802250320       9.905126753512943E-002
  0.219556896003518       0.310515023781996      -0.159067822925502     
 -2.952051908093330E-002 -0.535695782480316      -0.828921553471427     
 -0.515025209030160       0.445977060199317       0.400324918335523     
   1.74624241019118       0.451425217936608       0.309886690692721     
  -1.14738214477563       0.299813422016537       4.345767768506460E-003
  -1.19657730978708       0.228592658534808      -0.333192440557131     
 -0.405432793778593      -3.083747430570576E-002 -2.776925714309873E-002
 -0.490608079740848      -0.506609847310887      -0.581516911301978     
  0.600090862254223       0.937915914026878       0.468017211964092     
  0.723622815619398      -0.129187753130836        1.00461052099059     
 -0.514209757444430      -6.199405222193222E-002  0.341280415682047     
 -8.378180023584994E-002   1.43334487446577       0.155488932123296     
  0.552018033163151      -0.349625186853473       0.889425250033777     
  0.533634714918982      -0.878221177335230      -0.339232419849121     
   2.29910478435571      -0.250907358129221        1.14424953724266     
   1.05607190490470       0.531438348113611       0.151785628913705     
  0.231197033298192       0.382064513093156      -0.275842813962655     
 -0.396378805861832       0.283460592560545      -0.182421942560855     
 -0.796603275629323       0.269436672038922       0.181355864352337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -55.2193374523964        10.7440076318548       -40.5805711864626     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9934900396444        2.37971252726460       -6.68623450725322     
**************************************************
     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
--------------------------------------------------
  5.423107385762976E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90269599400594       9.533742557423248E-002  4.881358147243615E-002
  4.771004172034129E-002   7.73664476614524       0.211211853874722     
 -4.095978174786481E-002 -4.461225699004395E-002   7.88391842425750     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.193802623094341        3.77821811377082        3.76881504330560     
   4.01662723413178        3.69328941440386        3.82814601596058     
  0.259768052791139       3.500985322669482E-002   3.63377275518696     
  0.293036532920460        4.28869047589672        7.60176559592854     
   4.31724872925646        7.46931745141792        3.71879873610108     
   4.29577933756106        4.47250864406048        7.74015087719372     
  0.479763791786901       0.407971133824628        7.57300481990386     
   4.18059819539699       0.553980493995964        7.56672180587160     
   2.36178732413427        5.97272837515029        5.76328324319425     
   6.12730360117045        5.98620513650699        5.73764593395414     
   2.18641817269818        2.06939140720283        5.69982760338151     
   6.10763901659452        2.19146721603944        5.80249846478650     
   2.30412397109889        5.91153017010303        1.70497517983117     
   6.37991680946841        6.06198585585510        1.79739136763294     
   2.30252047622306        2.00350922422392        1.68875928859125     
   6.17058446013460        2.25896689475822        1.77707506698912     
   2.20115216167090        6.20192768223521        3.80422983750967     
   1.95971718470047        4.07567753232738        5.40772609258696     
  0.175534488151171        6.32377256960602        5.86438055067105     
   6.30254470666989        6.18230758592121        3.66070458429503     
   6.76045074963259        4.08343285562332        5.81506937515744     
   4.19187692854032        5.59586086942604        5.49330857891940     
   2.39999645906853        1.76275863422509        3.76690162068181     
   2.62144043517764       0.215755355213102        5.93094491189064     
  0.202131506576414        1.75345224719379        5.37830736987649     
   5.98007886437237        2.35462249804622        3.77223212224766     
   5.66072840134255       0.208445520638571        5.61599565294084     
   4.28012697393337        2.67782822099189        5.84884820781787     
   2.29837462756725        5.70670964001911        7.60732811629223     
   2.13118052107997        4.00569746732095        2.05696578354986     
  0.378451384657538        6.14990054183056        1.30740820244735     
   5.88867403664970        5.94954712180450        7.64321140285641     
   6.61048338887336        4.19984715465089        1.79032004456799     
   4.32713909560836        5.77685803977203        2.00772425199407     
   1.92051764328170        2.35440300053330        7.52991094777833     
   2.44812510412547       0.198606557023459        1.18024436386060     
  0.261009080366817        1.93314168198323        2.03470545342988     
   6.46333963898842        2.02843192864865        7.63834385415712     
   5.94965264835637       0.287515497145447        1.86310026837805     
   4.20602716731944        2.48018249642846        1.38335170562100     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.744685459809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.205115006069160       8.306073135842042E-002 -6.412516767591322E-002
 -0.229920602954102        1.29919582161344       -1.32667555739208     
 -0.232328480180972       0.246309731556520       0.503534484524277     
  0.107867630026916      -0.646733666682457      -0.119360381072342     
 -0.567838952618413        1.29133955252422       0.937071235840083     
 -0.913787149439724       -2.68917091715385       0.347810913448098     
  -1.44837359149656      -0.999039072295309      -0.552723131999457     
   2.10602974553572      -0.108323096051570      -0.486656270921723     
  -1.68120242849887       0.164750053958027       -1.49307392526896     
   1.13232905742164       0.952101368780146      -0.412985393388680     
  0.479791530453100        1.08468267774527       -1.06006721814265     
   1.63456756803830      -0.340091060120916       -1.52816922901672     
  0.131743959911021      -2.845532981209506E-002   1.25565327053317     
  -1.40432785272016       0.504292121144311      -0.670107137029647     
  -1.15167044710181        2.39027409111395       0.617603443148438     
  0.712161682102986      -0.492294127086354      -3.500083453292435E-002
 -0.495539660126174       0.571180243950524      -0.795598340582531     
 -0.282707134573603      -0.701892797239414      -9.965022152837633E-002
  0.667701742563926       0.182816214096180       0.356261495475712     
   1.36315834272595       -1.08138460360748        2.12772710555026     
  -1.22449124717277       0.453721942395457      -0.146731062341041     
   1.03294985170818      -2.869670502593367E-003  0.136881254181934     
  0.624985567898795       0.136078896425907       -1.02835454592998     
 -0.703724656923484      -0.563155894761464      -3.263708480974108E-002
  0.408437759154708      -0.555316642676916       0.124444823526875     
 -8.010470345149559E-002 -0.336783459416087      -0.310491133696629     
 -0.170429474778243      -7.402156221526232E-002 -0.508632678798096     
  -1.03440842214326      -0.768717985214867        1.44071102622125     
  0.470332346295815       2.521980957250361E-003  0.855592985329404     
 -0.154754451988078       0.177638383977733      -0.121825224905881     
  0.196893200106857       0.702790298937966       0.817465304047846     
  0.959483734372435        1.13464765834536       0.686583285669896     
 -0.403995955479467      -0.531912422828824      -0.796470518676710     
 -0.774758447364443      -0.178861649258491      -0.413755155387940     
 -7.366396237908106E-002 -0.256781398983596        1.27676287803411     
 -0.114480992756483      -0.672125564526907       0.877413516054623     
  0.734125668862341      -0.602245877883569      -0.307944118009413     
 -0.355555355267194       0.416476335874604       0.936690793861864     
  0.407074447778059       0.357285642947001       -1.10839295813739     
  0.120503554969803      -0.515859609917132       0.126248254538294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.37123500672150        3.26307181565323        5.57096791145983     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.747664200984241       -27.2233888012542       -4.75450942907909     
**************************************************
     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
--------------------------------------------------
  5.423107385762976E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82609012995301      -0.194005791891949      -0.138183489917294     
  5.022022493987878E-002   7.92234285838151      -4.827588140191848E-002
 -4.048955824956390E-002 -4.410010261241875E-002   7.79341003911099     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.05678755243289        4.60476580331787        3.46995760965909     
   6.93696995147199        4.33472337069288        3.52765825365277     
   3.02444065539967       0.608720803870770        3.65523152204197     
   2.99522324037761        4.70916008971942        7.59355005037124     
   7.13451756771989       0.354431602159873        3.51114192480888     
   6.82495226873030        4.81507645260993        7.51222844346098     
   2.59650186045072       0.966070233849985        7.60813605551993     
   6.55035400947770       0.662110688179854        7.37714153070700     
   4.94955992347163        6.51726212198341        5.44233774150588     
   1.08222036671936        6.70960079551024        5.50462357298255     
   4.89852988332439        2.66668327198048        5.39811847041607     
  0.910422064694012        2.68000600148851        5.67048332302163     
   4.93561742816644        6.66118430503900        1.75540621284055     
   1.21028494907970        6.71730968421749        1.65605538652293     
   4.89899339232487        2.54740972358494        1.48436019286211     
   1.11193576109378        2.76819014244255        1.76335069192422     
   5.17375741430596        7.08565091486453        3.51247192390593     
   5.26837543335507        4.62917108857252        5.11174364521487     
   3.04730494916245        6.08954213745150        5.28287255484649     
   1.04601948298267        6.34360655726465        3.67696869474474     
  0.691361775840017        4.78163032889594        5.80374361438032     
   6.94176215105939        6.85258517698693        5.71597242228525     
   4.19836381020904        2.49035574013285        3.58955808774538     
   4.32816372269055       0.552811618563850        5.72004584244619     
   2.87311610050000        2.93840423124379        5.96351146961663     
   1.33420741322586        3.03368697378465        3.72371827256885     
   1.28492913162141       0.777438079087876        5.37986403580222     
   6.76628138158352        2.41437211665767        5.10093019519756     
   5.06175540094753        6.13886614282102        7.46989927728991     
   5.17933159892169        4.60842684891018        1.77038176482093     
   3.11576256457221        6.31262447052041        1.79074212563283     
   1.52626170968972        6.85964260372669        7.43409063811307     
  0.745783091437202        4.73683967668434        1.56262305602008     
   7.07722380518927        6.74706548555864        1.34380405112578     
   5.17979214305570        2.94447038297135        7.34074483875631     
   4.52193550627220       0.728601641193589        1.12787108395017     
   2.96475524511165        2.92287323510455        1.56123101728000     
  0.581115354340161        2.65095030349126        7.70120920298725     
   1.30753184302382       0.858235568737938        2.03863146701495     
   6.68792973771610        2.21176177057897        2.01287163371553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.188283280113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.126690275821044      -0.379388112161401        1.35646693519575     
   1.11152373860503      -1.662176534907315E-002 -0.426366859177634     
  9.857216276627727E-002 -0.224921744956180       0.918856899041286     
  1.414049565917387E-002  0.361687522650997       -1.51752932309230     
  0.438150011866690       0.775443556745385       0.312546150205854     
   1.01632758002940       -1.35629658207871      -0.744645950899527     
  0.777853268300065      -7.134793289762180E-002  -1.30290058437645     
 -0.455470341580147       0.159181907089476       2.463884561608662E-002
 -0.478426412955395       0.650612471662274       0.380511050330247     
  0.482469085289638       -1.89504132168863        1.09918865412995     
  -1.55433123338504      -7.067653500293102E-002  0.955875595369727     
  0.979227150420683        2.38295777936527      -0.572441246298537     
   1.54680729893649      -0.702149730535363       -3.02697382571968     
  -1.16079404822734      -0.192103283477847       0.610451104374263     
 -0.579504928779720        1.36634931283536        1.08473496571663     
  -1.64265429394642       0.960463325983542       0.350613210421238     
 -0.167899826010753      -0.505880301180027       0.542602155670927     
 -0.379633364402598      -0.107140205675803       2.447310228415935E-002
  0.322522940178177       0.729641494369085       0.557130307461452     
 -0.812896289421191        1.32138001374524       -1.51978804400902     
 -0.340287976596907      -0.512275939562449       0.210411938771894     
 -0.261931089711016       0.550997303504400      -0.525376959134795     
   2.16666558470440       8.316143384500072E-002  0.308573365278687     
   1.46071437727165       8.402896130295742E-002  0.755106077392467     
 -1.435089019622941E-002  7.203310319432504E-002  0.546505646155841     
  -1.31816977616709      -0.706646687181249       8.991986738034886E-002
 -0.492896997849639      -0.451737331930685       1.304104832256085E-002
  0.225110815226698       -1.34057878203559      -0.256201149525858     
  -1.97580668952717        1.16176172985191      -2.178935542658957E-002
  5.074329686611592E-002 -2.205678694290763E-002  0.978351341064908     
 -0.937133245246382       0.644398016461590       7.308913632155616E-002
 -0.814502104923223      -0.140805728369911       0.673788353821077     
  0.924185977432817       6.848664063141330E-002  1.699555035216795E-002
 -0.323558330057687        1.17939112817265       0.338333808513852     
  8.798975352532803E-002 -0.840447822229012       0.773814261609752     
   1.08275742471755      -0.949849447635671       0.818691675796123     
  6.417076038633687E-002  0.692098264093629       -1.78044415101949     
  0.230095370747449       -1.42301537253212       -1.34535413604408     
 -0.390360302986274       -1.45026250564510      -0.497380539627867     
  0.869596520084124       7.566040586889436E-002 -0.245684904251996     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.18918682401729       -3.66436069697952       -10.5303271858707     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.43218789577284        12.4527235682744        20.7264212891296     
**************************************************
     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
--------------------------------------------------
  5.423107385762976E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91082005301254       2.206860588616817E-002  0.106781033377067     
  4.803485009060769E-002   7.79401997390293       0.218400828067957     
 -4.095871552455892E-002 -4.461109568964334E-002   7.88371319813352     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21330651368095        4.73139777903038        4.02956855419480     
   7.14078679264260        5.02126548389504        4.21004216346897     
   2.98482041165697        1.07633780891905        4.06532520781577     
   3.11188489568185        4.95097389020033       0.480934546739334     
   6.89997933677179       0.870674478423439        3.95027992149394     
   6.87501842353734        4.96837439346333        8.04250231146866     
   2.91422517295002       0.953183518365723        7.94761698358226     
   6.69750255273488        1.10810356505637        7.92920371030895     
   5.01915721321250        6.88363868436979        6.15520369839442     
   1.03958965840973        6.82576453929922        6.08121795442611     
   5.13308686764345        3.13902835730642        5.98186688394766     
   1.02200850659135        3.05569239245619        5.95119202080145     
   5.01541713082026        6.89079584710088        2.15648483619770     
   1.00685401267311        6.94786746708562        2.15761304294573     
   4.92986730109773        3.00442881285820        2.20800893723843     
  0.941086830064331        3.08168716715871        2.09770939818588     
   5.24032549908729        6.59493321649661        4.10362743090632     
   4.53712969555412        4.88976581570602        6.26425731003612     
   2.99828966151970        7.22398978446807        5.98295195849262     
  0.939585367317754        7.10291190828090        4.15519368639343     
   1.27133450946387        5.00685797656979        5.71957576163761     
   7.07523048820788        6.38066968032762        6.16588318744055     
   5.28847029491341        3.47912204823893        4.03255462882858     
   5.28121693836097       0.981454244808299        5.84599874583043     
   2.82003055593686        2.60705237065217        5.57051751796574     
  0.661284333169118        2.74285436139614        4.02184152658543     
  0.606386267267078        1.26713581083261        6.28155455286823     
   6.88096148771019        3.43813324891127        6.35935627340730     
   4.82983045961776        7.37804991210463        8.13969806198051     
   5.22873544433939        4.86892053158365        1.85352570132446     
   3.02474904219806        6.74739716017768        2.08971916484142     
   1.18415068982893        6.97285650486111        8.08419003073572     
  0.580679379476810        4.98332345765354        2.15873859695293     
   6.92944788302690        7.24920047344163        2.03508974802559     
   4.78522841367233        2.90621555514598        8.00687438755031     
   4.59983739301862        1.14454335028788        2.15251262602766     
   2.99550603343661        3.33641267002798        2.26122204636988     
  0.903006763951959        3.54303554011991        7.99471233989399     
   1.17531451593971        1.07862892126227        1.90414321393500     
   6.83956955980184        2.50776243364959        1.99233516872361     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.476982513268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.485678576288727        2.26161341328132        2.31896048198561     
 -2.549837454871592E-002 -0.545462381207451      -0.275499644091727     
 -0.960443513044540       -1.63261211331665       -1.43150461582779     
 -0.600719443590924       0.258738753781102       -1.95883520255150     
  0.464845237980655       0.981089452589883      -0.652870760103136     
  0.768989106888367      -8.529858221634200E-002   1.27864931696353     
 -0.812416724134579       0.410168842056819       3.147440555034844E-002
  0.939076039374888       0.534702795407975       0.493571568031269     
 -0.996425486935521      -0.179922693806999      -0.496704708090621     
  0.572588048547627        1.12068159444599       0.678595075032524     
  -2.32455730001139       -1.28999960622990        1.17795024968653     
  -1.75303206426385      -6.361280820912638E-002  0.547612778581152     
 -5.145350945221803E-002   1.01248634039605       0.552553214852152     
  0.103379715960358       0.459911841151122      -0.848644727332256     
   1.82416008238244      -0.618542908811405       -2.11297101497498     
  -1.18347229216872       -1.38274842685072      -0.935719970325093     
 -0.644048049264440       0.336446369819140       0.152160157290932     
  0.261569570805391        1.36696583375431       0.361578185331337     
  0.860776709419972       3.596516944373229E-002  0.206368204370714     
 -0.268038821273675       0.155873979296400      -0.397916346098097     
  0.963465122816487      -0.943151486618732      -0.558047502358553     
  -1.72158047667025        1.50789870496323       0.558325700758118     
 -0.653309352501969       -1.12806896707226        1.04466216902299     
  0.218938143018081       0.762971287214268       -1.11523150566774     
   1.90215385099301        1.23216066028585        1.02883131462727     
  0.263500579917762       0.739270498508711       8.655791293528961E-002
  0.243354899596673       -1.36253319254097      -0.310333455038956     
  0.858451513450582      -0.328465409755839       -1.05135498377795     
  0.520149838383181       -1.86320083048428      -0.389702354496108     
 -0.376891836602339        1.32088502198438       0.228522122548096     
  0.336077563466359      -0.929974054440037       0.978999260185651     
 -0.193852106894261       -1.19661898995605      -0.567517525896057     
  0.757582472995032       0.444711063517971       0.596541303200900     
 -0.106329758776076      -0.219285663736864       0.449892108863423     
 -0.547003812178259      -0.598245868434285      -0.820380843341238     
 -8.581992342605331E-002 -0.778076357482222       0.936409903464751     
 -0.978553596417762      -0.314682600403620      -3.607369647084506E-002
   1.60603886967639       -1.06200804073462      -7.620621404556610E-002
  0.829570703275227       0.656734595942342      -8.681019995347676E-002
  0.496992394899978       0.939919803007886       0.412665499296652     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7548558792413        8.84569114760949       -12.5320354899480     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6594253064314      -9.708100193223250E-002  -12.8069365799662     
**************************************************
     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
--------------------------------------------------
  5.423107385762976E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78792789831372       1.170459067314242E-002  0.139972823103546     
  4.800414765087917E-002   7.75675178273665       0.178791442812025     
 -4.126473082561315E-002 -4.494439905871887E-002   7.94261487112045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21955065302861        4.80206156047654        4.20725156124448     
   6.79841466700837        5.06385142883304        4.30592174237645     
   2.80072858850024        1.09448415935955        3.92011730371525     
   2.84443643157887        4.76602320915307       0.310390373020590     
   6.85675867836935        1.13841653663222        3.92469381688928     
   6.88450699450822        5.07344956968055       0.320999116835919     
   2.77126730219767       0.714811747529243        7.93327998393964     
   6.85456298516115       0.939937917662223       0.237558979450243     
   4.96966477210180        6.95564952921488        6.23264351111771     
   1.11719748895860        6.89257372224501        6.09236657806866     
   4.99095233497019        3.05556668757411        6.22599719575768     
   1.09187290038065        2.95693079391778        6.08669796425108     
   4.88960098111715        6.90233120555201        2.35860969908239     
   1.00890380644599        6.76458183836455        2.21878562613497     
   4.98531926924860        2.96369581031914        2.09755434251385     
   1.07020469199307        2.93764649919425        2.07747222537345     
   4.95657775844962        6.66976013294562        4.29846634003910     
   4.60091212260937        4.91177237936313        6.35414544432336     
   3.02763634901842        7.33243099629273        6.12867296812670     
  0.957552232034299        7.21587420280540        4.22365722845561     
   1.45339825074594        5.04874625762382        5.84359141893734     
   7.05721141123698        6.67521816413332        6.38495030276261     
   5.19500992169280        3.16100186621648        4.13171798558750     
   5.35678988498510        1.03545971213464        6.18423228821251     
   2.77326312637452        2.61571536498141        6.07414916031994     
  0.816971880495084        2.55328184653745        4.07567618242071     
  0.785549730524868       0.989162879887484        6.42973846873018     
   6.81443192569155        3.56906996826123        6.37952078989525     
   4.96265582993140        7.17622838520169       0.423197896635825     
   5.06916136241653        4.86471060257916        2.22220064040529     
   2.92886037732281        6.69306470730456        2.52577738222656     
   1.16060042976540        6.11957351177079       0.231340266903911     
  0.911987738670389        4.84316294473721        2.33034351143334     
   6.84054355986617        7.07965116899583        2.28861173738007     
   4.64194064760336        2.56364642560028        8.01391152657534     
   4.87844771634299        1.02179602620852        2.37659038699188     
   3.06072599538337        2.95161852891406        2.39873380411217     
   1.21384941848995        3.12789427376752       0.145500323825008     
   1.07833962409324       0.876441107243053        1.71306190899519     
   6.99114306982401        2.90884460050558        1.89566234875695     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.242513351201     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.736365679234211       0.611019650571510       5.127680817972222E-002
   1.08313383207950      -0.398153046369796       0.300661728584161     
  0.342433417046123       -1.11179928525799       0.575007698778375     
   1.95487353553451      -0.829800110165257      -0.546170025586331     
 -0.942068354162567      -0.661999276705111        1.06114226292187     
 -0.353926920818770      -0.921376320078898      -2.591024371868576E-002
   1.21130687164829        1.96153779820811       0.376787872146809     
 -0.761072971411207        1.18412084016568      -0.610499464085881     
  0.339363540745850      -7.152303333730031E-002   1.02487403211284     
 -0.351050258217043       -1.11158670749543       0.628023005980600     
 -0.564158633964441       -1.14886700810951      -0.158102587499955     
  -3.38969319035269       0.434872386057679       0.740314194520886     
 -1.197033450461373E-003 -0.679537614943466      -0.683038256170330     
  0.911139824075081      -0.945353986859301       0.770244540731026     
  0.351001950626305      -0.458875981378889       0.234845430778820     
 -0.282170396235990       4.379097193335298E-002  6.014506126401225E-002
  0.372271923973785      -0.120425542265279       0.103765650886065     
 -0.188223751938092       0.698543925923925       9.856446885872398E-002
  0.360430684640440      -0.504187987486679      -0.259564586503043     
 -0.628328586832166       0.452708950534161       -1.20141505834468     
  0.311962709222597       -1.29665727839845      -0.854085950321842     
  -1.93974541929084      -0.814997922702850      -2.118063161085446E-002
 -0.133102058301680      -2.550815302401987E-002  0.734105523456537     
  0.116478829256139       0.397792978919984       -1.70015105536597     
   3.73445171131631      -0.313365634421428       -1.23092796965310     
  0.546959399552226       0.924446613379980      -2.361443176013479E-002
 -6.487314625523237E-002  0.299340249288385       9.986037798558237E-002
   1.10965901693754      -0.608992046103576      -0.340700663784984     
 -0.432703068584835       -1.06760207381005      -0.694676330041815     
 -0.199936299930523        1.01385348104213      -0.668453945356686     
  0.292852193327170       8.384556146485185E-002 -0.582093234032003     
 -0.420662405755669        3.16559123373408      -5.899126231795004E-002
 -0.194795386346945      -0.178961656711953        1.02486226838879     
  0.697752127549988      -0.817112908430780       8.956102993471159E-002
  1.081626202722554E-002  0.622586013915340        1.61344491810644     
 -0.326022260498280       0.667068210444653       0.169917401306141     
 -0.766524334647846       0.871126783752656      -0.125889990419779     
  0.242358149747085       0.352375908937583      -0.189603314115328     
  0.295506379820427       0.927913969216536       0.239917313516356     
  -1.61983208970874      -0.620639673698140      -2.412909410792942E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.8428634153952       -5.72554102225218       -20.0618892967690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.56878789904300       -12.5584130703222       -6.49923352800066     
**************************************************
     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
--------------------------------------------------
  5.423107385762976E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82440525401471      -2.159743917373454E-002  9.597424637346780E-002
  4.902320452329764E-002   7.77619103533603       5.051231715843554E-003
 -4.098722355728068E-002 -4.464214584728876E-002   7.88920041009858     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09910656591966        4.96189997876050        4.26039397188580     
   6.94911052313711        4.88988025491053        4.36380124444586     
   2.84070919353194       0.980056594654727        3.86720577015259     
   3.03618450565508        4.62104772182597        7.75753212192610     
   6.90100903406486        1.21339567368434        4.02137176967145     
   6.94048198170477        4.93524030851982       0.380060228766788     
   2.92671012268816       0.898029531018272        7.71287277650598     
   6.86620251617415       0.943478877909272       0.133284321424084     
   4.88355834006700        6.67892331444229        6.02526548459897     
  0.925850499775300        6.75282113279094        5.96659451423338     
   4.93000379472338        2.68486571872115        6.00395751263868     
  0.988058212751084        2.90148899676644        5.96386127713595     
   5.00868627853026        6.65679098837253        2.13048766741772     
   1.18272363857163        6.93124804545693        2.15661645943740     
   4.91545712289033        2.99091040409357        2.11538078224562     
   1.05694587157183        3.06534975296875        2.12575551223257     
   5.12153303442986        6.33318253104566        4.13758497365084     
   4.75403048788904        4.58352555151166        6.22883122850224     
   3.04644547592718        7.02044513321086        5.72275487235148     
  0.657414583535777        6.87452928588840        4.07767642265857     
   1.19237396190627        4.87783307957149        5.97914984934268     
   6.85058396517839        6.39476226254593        6.36256067122754     
   5.22076387883800        3.32664794824463        3.91837713585094     
   5.42176650688580       0.653421319766333        6.08294638878203     
   2.92097786299740        2.72798446981269        5.80186170510477     
  0.817426964194497        2.64269891845691        4.03481893757988     
  0.739068457994787       0.998146171137961        6.05502835428657     
   6.76988918717625        3.01434141664429        6.26848966269986     
   4.91608798383652        7.04827746124213       8.962641850196280E-002
   4.92838349371406        4.75272233075734        1.59961303660826     
   3.13138359593232        6.67864259030441        2.33734673344475     
   1.13794353030789        6.90362070193534       8.172125248492614E-002
   1.15560200145095        4.93557826509166        2.42243453706858     
   6.95032530312116        6.75480941014716        1.95475214569959     
   4.71408120788138        2.42591947490815        7.92663462243590     
   5.04778683949490       0.900232751599905        2.42141248164355     
   2.98192519419859        3.08401228359716        2.47416763049200     
   1.32904553564503        2.99737330276847       0.129404587311297     
   1.51337401592946        1.03530135000744        1.95507358408650     
   7.02423470167146        2.82369216483986        1.80868052625943     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.934374254815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.115711138010787      -0.724794953330388       -1.84923782353621     
  0.192936939144318       0.215079870375913      -0.292700319594532     
  0.845688861696601       0.249929044981366      -0.200066633444590     
 -0.518648675458124       0.266431765419590        2.02774474372794     
  -1.16253730469491       -1.81212360730249       0.248217493334671     
  0.613360026113414      -6.151636813892172E-002 -0.867787660590412     
 -0.280119104302097      -0.624484606310448       0.810576548231590     
 -0.171975181223385      -0.435480154900847      -7.769398664716495E-002
   2.41984928013236      -0.468187446866268        1.04632491544149     
  0.579437356187012        1.30964823817595       0.754257706143751     
  0.316522393390173       0.863640872920907       0.118653927716084     
 -0.618134195264620      -0.469651708274987        1.31142024742009     
  0.206112857235822        1.30842214363447      -0.360629070497810     
 -0.979968016817076       -2.09750364790170       -1.24612328227870     
 -0.217331082883399       -2.00878184768281      -0.571377740321009     
   1.49054563162231      -0.332419581378642      -0.540722754286681     
  1.167340321192667E-003  0.141591411328050      -0.778449778326210     
 -0.598166769166111        1.48699753455308      -1.839056173901093E-002
  -1.12031450909581       0.101847329230443       0.322557606046803     
  0.502057947986985        1.07308605009443       9.342242695297938E-002
  0.316349186691840      -0.559114151950890      -0.514950223561152     
  0.161291393549662      -0.883950916883969      -0.317436764368765     
 -6.402503073099843E-002 -0.962891499527384        1.53652705310254     
 -0.774589354620486        2.85864025176686       -2.03866528866731     
  0.543735956191110      -0.603426651667709      -8.585814536767435E-002
 -1.485931722630154E-003  0.922817278768993      -0.177102684886075     
  0.138336341612421      -0.608064780878648       0.354184874987702     
   1.60376052619346       2.696091048154264E-002 -0.293300506903489     
 -0.930533214829425      -0.525232821791524       0.779733051697221     
  6.744243417045413E-002  0.990027453264928      -0.273841381489936     
 -0.632098352861822       0.451268537190933       0.383322821841694     
  0.732440729394938      -0.467460704731174       4.267424987667268E-002
  -1.02003971670757       0.203690974627035      -0.667218083142084     
  0.240199347346142       0.187440003765490       6.127333965161680E-002
 -0.462852395338951       0.274629177631757       0.727594982215444     
 -0.401539590425676       0.593561296523147       0.522272389003078     
  0.958365420518633      -7.714654810912829E-002  0.209822697500136     
  0.324336122721772       0.435640163750542      -0.583438622825598     
  -1.24067803057550      -0.241425559035471      -2.972810679934310E-002
 -0.946502506325982      -5.344043478944836E-003  0.428900590057514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.69790084551580        4.81061784085631       -5.06673372919900     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0722303896495        4.24220528855512        1.17170170719360     
**************************************************
     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
--------------------------------------------------
  5.468359669807917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79530988020474      -0.101350320481003       3.526698008781019E-002
  4.894756220147241E-002   7.74994320603040      -1.237606782515586E-002
 -4.172601569233111E-002 -4.544681772740226E-002   8.03140275290681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.34823697475930        4.38422806783402        4.09766468241391     
   7.27559162147871        4.54972552731353        4.22369271790036     
   3.22193147711952       0.646969498132867        4.24634404267816     
   3.01787965177572        4.62437174885732        8.01719547265449     
   7.10326933642373       0.562199711101603        4.13996684518184     
   7.19907821940835        4.74524068738419        8.05588047015256     
   3.20880490519661       0.683644283703693       0.429439008102877     
   6.92586042790440       0.753660465952729        7.97603796443680     
   5.23576155557029        6.61174707418982        6.09872153621648     
   1.31596564983086        6.66303086334933        6.14259473573153     
   5.20393465890158        2.78541977867869        6.08420837682112     
   1.23294363732860        2.64464439013784        6.11343784740009     
   5.03162717935183        6.56520228877249        2.20181160971870     
   1.14731795273897        6.63429090433785        2.30114063003151     
   5.04185809270329        2.68807343199906        2.20508496730485     
   1.19703070035482        2.60354182464843        2.09356225026521     
   4.82742938727039        6.34281374670412        4.13055934823741     
   5.18228358119571        4.69419785162424        6.52167179130980     
   3.21914792011301        6.61943262485558        6.44268989700537     
   1.76013824873129        6.46660968101592        4.18179787535078     
   1.24037292040874        4.64420149607565        6.24727698033268     
   7.15431589526787        6.43687288622660        5.82380171137985     
   5.35831447844730        2.93593132032162        4.12169859431529     
   5.33854727420293       0.844043235350461        5.80019184599070     
   3.23462697116994        3.05669281944098        6.09815111011330     
  0.802977553212020        2.63720110789557        4.15308624573734     
   1.24024750000329       0.684363033159500        5.99518368060796     
   7.02088106728533        2.69875665077149        6.35725984975884     
   5.35102062236863        7.01933026591759       0.134555478697054     
   4.51029760106375        4.44819613682882        2.15842575508900     
   3.12769943487995        6.62593660626623        1.93463386565053     
   1.03792406342119        6.58723287318154       0.220407488337978     
   1.19221354650886        4.58525251976803        1.91649992684306     
   7.04335785942272        6.24883452914634        2.81522739984952     
   4.93020108845947        2.41440615083072       0.180870023861616     
   5.10769376894037       0.656569369273519        2.76150957940855     
   3.11277285380066        2.32365454787471        2.38745414405641     
   1.48643349597445        2.55731771480089       0.115255185533735     
  0.882214280873717       0.811533093793532        2.26039279641240     
   7.02707896210874        2.69863951104769        1.80749917072561     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.042792711494     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20183970281376        1.58888266399008       0.401675645542083     
 -0.334508673077903       -1.13480915483362       0.112656189968967     
  0.256595175680590      -0.585775633517289       0.117458017845419     
  0.537206126802553      -0.319361642963456       0.577035086388937     
 -0.508158385269172        1.00267282594014      -5.452552100423434E-002
 -0.360544186273154       -1.34220392778616       0.598257212026653     
 -0.249496236796163       0.676308454439614      -0.768556880264072     
  0.708510316052555        1.67441320111926       0.560531364985983     
  -1.18376738506697      -0.524731828127649       0.543927440347883     
  0.166551283897483       -2.26399551089924      -1.520179602731070E-003
 -0.885121570921115      -0.433688009389415       0.923843581489403     
 -9.943222201304464E-002  0.535295617102554       0.784916575559724     
  0.681021573796212      -0.898398957911794        1.21767502801305     
   1.29389819301503      -0.795194974188762       -1.08683554215297     
   1.73095238375901       -1.58345224019206       -1.25034621920357     
  -1.18584866839583        1.57441247844397      -0.285617329244814     
 -0.387798743806753      -0.436310260155698       0.715071885015550     
  0.298764543651990       0.336171532492497      -8.699103521193773E-002
  0.773847090485982       0.449784284396157       0.471743653929329     
 -0.923784654503853       2.357967279959906E-002 -2.969034963305072E-002
 -0.676544044959758       0.257551245893609       0.171870129913664     
 -0.275314610537652       0.367372882435309       0.592529333812885     
 -0.148329036194257       0.461182641736168       0.810520366874706     
 -0.934260661368751       -1.17456623614740       0.255000447499673     
 -0.580772252868980       -1.65398213456749      -0.983794421764103     
   1.21952650439096       0.483852750675324      -0.248233863703752     
 -0.125226303982591        2.11299264043422       0.350230340967778     
   1.83228363482717       0.211697454669811       0.424043544389619     
  0.355885210888243      -0.844514402651276       0.769781983976628     
   1.02430573656997        1.67102393130915       -1.77879196474709     
  5.685832918255704E-003  0.664074782640142      -0.400297967449282     
 -0.451834115877163       0.857553343434669      -0.618506725155158     
  0.425188705426124       0.388034710303064       0.717435304485723     
 -0.504318968112126       0.814327680986712       -1.63909554286178     
 -0.238645095769296      -0.449597879012361      -0.285942238860994     
  0.371044541994758       0.548539581175788       -1.37951798880071     
 -0.208559419802244      -0.175917977176395       0.667263998296709     
  0.100223314723358      -0.115354101100495      -0.234341618304903     
  0.408094887920371       -2.14860991873734      -0.279459809672512     
 -0.722589895051697       0.168582370833752      -0.375173575006876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5094840860317       -1.40575251490652       -38.5669871990258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.54197800050433       -11.1174693331520       -4.96010637202127     
**************************************************
     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
--------------------------------------------------
  5.468359669807917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00071465124456      -0.201920856276167       2.599436095448621E-002
  4.961920508490274E-002   8.04678859773422       0.220341598764507     
 -3.936243223406898E-002 -4.287246825188192E-002   7.57646138412026     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.59040974803976        4.52073964536735        4.33982694631619     
   7.46147171955858        4.61438990952000        4.06254280411692     
   3.62362498810891       0.738515512399422        4.08343622509547     
   3.28715513038012        4.92624842201452       0.508877979853756     
   7.64726765611799       0.352600770848772        4.17797155673953     
   7.36379600977640        4.66924480626675       0.359488646355203     
   3.27559347285300       0.896088691658855       0.139266660234117     
   7.24777316220206       0.636395406575459       0.281139029340955     
   5.46716526882798        6.69450164021034        6.23625700538364     
   1.42062127723432        6.65752398310813        6.12638040185152     
   5.52050047438613        2.67437118720834        6.06652537862487     
   1.12237761981323        2.78746480082244        5.98350268397929     
   5.42509170301487        6.69502806288108        2.54481714910163     
   1.47267642939844        6.78425173472496        2.34658290954915     
   5.46582600502270        2.79121794453086        2.36188552076918     
   1.34425827593789        2.64944321743059        2.24195209819109     
   5.12595660266122        6.51685192897210        4.39157915115221     
   5.03918617693313        4.48164505378474        6.50661621628053     
   3.32505516903901        7.00888924378100        6.32289800326502     
   1.70700745693628        6.95310279505856        4.25620558863723     
   1.71049105609430        4.64579711989128        5.90320280555596     
   7.49411230957721        6.18855726175946        5.93426094544709     
   5.78812101769590        2.94584471096475        4.14863191979672     
   5.44553391111671       0.613555229554203        5.82909998108088     
   3.25220562348091        2.45748553635432        5.53972110235859     
  0.782018807263699        2.68139208468337        4.15392106508289     
  0.979249018509637       0.785041548136607        6.23731951061273     
   7.18507916554157        3.00991529633653        6.51307601943907     
   5.77243771035710        6.81944714660028       0.608175997715672     
   5.34117004542702        4.75093882142376        2.31418204440190     
   3.44768873827241        7.00109517727236        2.12686199728899     
   1.33599200366263        6.56221298474400       0.470115362000389     
   1.43287242723926        4.63670789987125        2.22955116552828     
   7.34420113745924        6.61045168882113        2.79212780695904     
   5.07775103457212        2.26395075158617       0.585723265057637     
   5.77780985746429       0.545533199624435        2.53713060773177     
   3.23885923163733        2.66423675257132        2.81004328760817     
   1.75940194211598        3.00168164299390       0.252250445514603     
   1.19977923152394       0.761837095313919        1.94858390912843     
   7.32378536252828        2.54360520874708        1.80456611132299     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.839793821448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.980337675203559       0.226895475877144       6.447705089419624E-002
  0.669683154631300       3.546120735057063E-002 -0.219288298849609     
  4.155528145658420E-002  -1.48125627869446      -0.691924020628700     
 -0.128919047098379      -2.463980928632113E-002  0.245397187746190     
 -0.983620040696352       0.144620185994991       -1.03267393103309     
  0.332015522440501        1.16439460561637        2.18080617979667     
 -0.666817317190340      -0.444403780665176       0.395641385079151     
 -0.323299466960824       0.405965582711578        1.72349331694029     
  -1.20877521135737       -1.06855318799210      -0.111374811528652     
  0.384518846740653       0.340998292598182       0.222006187025372     
  -3.82407278134958       -1.07281627972333       0.492853038590260     
   2.07879683116748       0.108681430477707        1.16602783239167     
  0.218143538854156       0.875237649615551      -0.972729800192103     
 -0.120046709017605       0.344809216595896       0.418681979543680     
 -0.392119296687143       -2.23691375250899       -1.30384882954732     
 -0.794215758389307        1.50431713964843      -0.579455241538769     
  7.961119265553776E-002 -0.493929115159331       0.264771089491300     
  0.508102039549342        1.31861610080592      -0.483959073973988     
   1.08532251261349      -2.748089362443765E-002  0.856395470794485     
 -0.455840806406358       5.252088663709825E-003 -0.240606836550527     
 -0.319242775980657        1.15822128449033      -0.386491708062326     
 -0.911362152055538       0.376162029515046       0.239889578160905     
 -0.530699919636330      -0.159421512057708        1.46348483526075     
   1.08870683033590       0.841052177816408      -2.467692458449556E-002
  0.478605054377296      -0.236771204944619        1.22531403175554     
 -0.210357315288388      -0.369243862344860      -0.504925370496032     
  4.444248750477790E-002 -0.314398423611592      -0.351619012755837     
   2.80981091368196       -1.36837362450197       -1.33753927526605     
  3.266561106255503E-002 -0.132044074736593       -1.07881358010926     
 -0.319139352049449      -0.492448731650511      -0.636062622939365     
 -3.419168795895061E-002 -0.119703395927782      -0.300485572351677     
 -0.621552132102068       0.135776522327213      -0.572259327610130     
 -0.306360319629542        1.02029092419383        1.06477099125698     
   1.75131974656127      -0.964602961856716      -0.246076880619871     
 -8.956237146963797E-002  0.695495913404695       -1.58663893430999     
  -1.11513659932373       0.801011976425180       0.583358616032051     
   1.19621617042484       9.792588791517709E-002 -0.959350329803186     
  0.193894549178871      -0.994403937278446       0.626670364472112     
  0.260602312051732      -0.663750393749307       0.239650622414358     
   1.07069244523231        1.12104281163149       0.126832849755437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.5759347902104       -33.4962421290794        10.0024272521300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0257782705995       -11.1351948982959        4.86662674743057     
**************************************************
     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
--------------------------------------------------
  5.468359669807917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00379005732345      -0.165127496415328       7.789633229829722E-003
  4.941209646642387E-002   8.06058158719968       0.277343269083169     
 -3.932209898398787E-002 -4.282853839578176E-002   7.56869806019967     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.60747462136915        4.50221378934743        4.39939477954590     
   7.53587774760035        4.63842348622578        4.10991329360471     
   3.55786474541841       0.818267075328027        4.08173668471755     
   3.25332962299081        4.95774325285297       0.576870040468631     
   7.63356914621471       0.409910201168173        4.14772961981059     
   7.42142625500845        4.70498281580309       0.385942570320751     
   3.22411327856902       0.887330829621777       0.254435171570625     
   7.19778116743350       0.687106620660381       0.231060553589010     
   5.51913304848947        6.65365795356561        6.29861887808177     
   1.39488549926275        6.72734178216747        6.22502560337898     
   5.46360323764151        2.64074517832585        6.10559595355293     
   1.19498563068177        2.70850322907279        6.02477033788266     
   5.42972797572437        6.73186437834098        2.51585109024418     
   1.53587307365368        6.82657956793277        2.43143020036717     
   5.45700993227764        2.62119848625067        2.44740199691932     
   1.40501002783093        2.61188688642676        2.23489942366443     
   5.17847740622060        6.41697020637621        4.41323226453208     
   5.04296196655984        4.43084863999329        6.39296534638309     
   3.49954299375770        7.10100169022644        6.48566624949392     
   1.61887639129816        6.89869209968503        4.39389076799588     
   1.54333246470368        4.70852866809266        5.89807482940663     
   7.48798233744037        6.20687192692859        5.92969949493964     
   5.76565011434767        2.96633767221291        4.34331184828191     
   5.67249623758402       0.588886506266433        5.81912735789061     
   3.18975115663959        2.48233158989923        5.46728151548945     
  0.831306946969289        2.59212347017736        4.08954021269629     
  0.955191145525298       0.713788284328951        6.29135174176070     
   7.41028250298033        2.99401120818160        6.45209835158272     
   5.67598966896069        6.77642287897816       0.521299990630866     
   5.43071967968754        4.70223311089202        2.39645659476629     
   3.49358336735019        7.19769160318943        2.28210287314696     
   1.19279552665552        6.67209477372614       0.508467134373623     
   1.44975411259222        4.83651210624566        2.35290201342668     
   7.55571813610197        6.65819632165791        2.82051789043620     
   5.11652400597029        2.29263136048763       0.438469096164486     
   5.72984348720182       0.602879242070061        2.70220870145071     
   3.38735395157408        2.53976111609451        2.57844665434076     
   1.75687885593288        2.86637704990497       0.414669285278814     
   1.39784919097461       0.783752638746322        1.94575262020212     
   7.44112059188902        2.72146408864068        1.60848526219285     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.452963614553     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.711533487179295        1.00870554839542      -0.571087511169526     
  0.450134890770231       0.172582888967208      -1.107112343534413E-002
  0.351798027934907       -3.00668128723377      -0.395739765007638     
  0.229780987380995       2.520558647397569E-003 -8.230353589001678E-002
 -0.825047131923702      -0.586046033210536      -0.164353040959471     
 -6.055286488746871E-002  0.377989721695611        1.18192087793609     
 -0.104762441136958      -0.598873203947779       0.247016695562902     
  0.405928466201600       0.394853382071399        1.28478852266718     
  -1.60497420028284      -0.179124829020002       -2.01783203511856     
  0.454636039570565       6.550042668529972E-002 -0.503746462284724     
 -0.172733128375062      -0.542826644934861        1.12644001783469     
  0.997847443263833       0.573955678971239       0.236131369210850     
  0.715721659191073      -0.308784685449950       0.510337092073313     
 -0.737227817499761       0.439358030424368       0.471771771433436     
  0.623356531070579       0.121345358998004       -1.61317965876177     
  -1.09708062701783        1.58035916508542      -9.952574877643375E-002
  0.204686669693389       9.563217982276692E-002 -9.812912548889620E-002
 -0.289935443147154        1.63685331739884       0.783481754183891     
 -0.613913205358161      -0.692597644422013       0.296022637892833     
  0.775321819160377       0.726025132162207      -0.922652596399507     
  0.833214623282890      -5.967958900932993E-002  0.406603355817349     
 -0.892666380242658       0.552354780719727       0.608841556856598     
 -0.491866222571592      -0.826199746841636       -1.83680475147066     
  0.577854882590682       0.618124617088066      -4.813162503111042E-002
  0.247547354372152       6.287161366280493E-002   1.89340777259643     
  0.304479897986363       9.281879215328626E-002  0.186834416225443     
  0.394313627711810       0.274187192367335      -0.541743028868863     
 -0.694150422581507      -0.915354907405256       -1.01991437142930     
  0.576129550804983       0.134570726666762        1.67513921182886     
 -0.624925128836769      -0.117802955949833      -0.800257964840177     
  0.282531500140200      -0.862484390556502      -0.584712094653166     
  0.682055864198070      -0.207208791061956       0.398334391703289     
  0.557897925913508      -0.646030784199945       0.385585260791043     
 -0.814650837744366      -0.317639801101750      -0.816634780339847     
 -1.383374155108480E-002  5.683967934567044E-003 -1.637873452636337E-002
 -0.651070591046752       0.755306799980455      -0.738367680440463     
  0.947819555556424       0.845943125105911       0.185239748569859     
  0.995729442642963       0.614702002632547       -1.50831992058815     
 -0.861087047137147      -0.859567866596883       0.584854688888264     
 -0.337272474717433      -0.450485615355866        1.95295898131971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -54.2288012348117       -31.9653751309214        8.91823223941315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.63030317053927       -24.1977711913981       -2.19552601428372     
**************************************************
     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
--------------------------------------------------
  5.468359669807917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.57983956506225      -0.115700886608654       0.159986059701437     
  4.891187005423507E-002   7.79297894403761       4.715206618323251E-002
 -4.258989830424399E-002 -4.638773468161109E-002   8.19768244841323     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.32855707239463        4.40697101804299        5.45781964267990     
   7.09655765090513        4.02443101766253        5.58511994459435     
   3.46481471893286       0.370114245453326        5.22157779207777     
   3.35946830457252        4.22107322523816        1.00446100004578     
   7.07669612381678       0.223335518765824        5.49646869520794     
   7.12912349623802        3.99951435727249        1.53156387984918     
   3.60019454993432       0.249475090770655        1.24899012602194     
   7.29351734828991       0.355120414877062        1.44554954560113     
   5.26639916500657        6.02481532087358        7.42279497298252     
   1.38001040242664        6.28474745832303        7.48256561886101     
   5.34823673142965        2.10947463809144        7.64566483186708     
   1.63132218229776        2.09742990461020        7.48075997222014     
   5.17027077798219        5.98138876898416        3.27050462170686     
   1.47605087263550        6.13161174178386        3.25325963785725     
   5.23274172944144        2.23277321727762        3.29571989965123     
   1.53370693521380        2.27352076746215        3.21781652255985     
   5.58322586321783        6.34406803475760        5.43211751627166     
   5.28255861950865        4.07944328703797        7.20237225214427     
   3.40944333350562        5.88776960562650        7.12643381303739     
   1.05971860584140        5.82155198497382        5.42985361273488     
   1.40672130251442        4.15589277336881        7.99301697415072     
   7.18708263916640        6.00507556529891        7.64932439174534     
   5.39302133391955        1.65354021612196        5.60109417075889     
   5.19103890632470       0.239680123320852        7.81047274259626     
   3.50611593431004        2.22937320683222        7.20901870687845     
   1.34566336703226        2.42845227741511        5.18451856108270     
   1.53198360542505       0.287651448054902        7.07088388410240     
   7.18176730152614        2.10583268455443        7.77104574746191     
   5.09301069906584        5.71777251460206        1.25175805365201     
   5.22481589174871        4.24022332678367        3.83528211612522     
   3.38532320160477        6.16043793077283        3.70532581464783     
   1.71149160451875        6.65937487914052        1.22265749143904     
   1.60830260905656        4.26680062875550        2.94510942349101     
   7.26336692103790        5.91530349145252        2.95666958518654     
   5.17747867684920        2.53964668453070        1.32436432031599     
   5.18848762530217       0.272072925356289        2.89215674672616     
   3.35769301409330        2.21078131445900        3.52313478334063     
   1.84578412383083        1.80019188992952        1.29128231900414     
   1.39387340086095       0.150190509628283        3.60464962377042     
   7.26074615033646        2.21814330425974        3.22023427689084     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.809448239721     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.545592749276145       -1.68574646635451       -1.14314079885409     
  0.225323757875972       0.232964881732897      -3.112373323067430E-002
  -1.03331723171850       0.106199543514936       0.337832146271227     
 -0.274248332887826      -0.513228922813779       0.937743287609459     
   2.35560711013133      -0.758215289728451       6.016781904011668E-003
  0.474239939052177        1.46092985132504      -0.743505513849901     
  -1.07027350555743      -0.105337045623300      -7.202441971963074E-002
  0.485737420285698       -1.30836436930370       0.114673147391862     
   1.63611229207623       0.381293975922964       0.672875102376273     
  0.760113449410712       -2.09720971838985       0.180346711788025     
 -0.770879845019488       0.774914946554210       -1.95264934270662     
 -0.860264641694804        1.30678896042047      -0.215540735279126     
   2.07053644517099        1.45991840561386       0.964855042983346     
  0.142503418584314      -0.142177590295592       0.309138377270502     
 -4.826788352339841E-002  0.124986630821372       0.894447952803412     
  0.754192133655747      -7.213195588948382E-002   1.11694162448784     
  -1.09738836932826      -0.184204552355356      -0.267442892025772     
  0.374840901098300       7.060205342877805E-002 -0.448093004963964     
  -1.29842205706251        1.34073304073531       0.725689933330651     
   1.12682922728222      -5.835713756676723E-002 -0.561411107633339     
 -0.111915108691714      -0.200210774564143      -0.935272604915809     
  -1.33165962192612       0.416857102641800       0.744253359685543     
  0.103683872763520        1.29411344470567       -1.25419230497251     
  0.467254435282309       -1.52631254129312       0.203194148702100     
  -1.37476081154415       2.650425997791127E-002  0.639296266533728     
 -0.197570025040335       0.634567488163620        1.06234908300007     
  0.185158045759989       0.300496128270785      -0.838052795236669     
   1.03102961450631      -0.404653106460277      -0.121026372838180     
 -0.118706957499453       0.323187879896314       0.145954003913688     
  0.405456753446772       -2.11248342677049      -0.333342649623814     
 -0.244532942699247       0.333324039024982      -0.159777592117684     
  0.149618973365142      -0.362821612804686      -0.203696703423857     
  0.225011187342903       -1.11364200259612      -0.447629978874211     
  -1.91878256752731       0.569398283916473      -9.080610176632503E-002
 -0.194670916260041       0.119119635151559       0.645950137070937     
   1.05370008919449      -0.417201092273225       0.840996636168046     
   1.20348720890162      -0.308359092589374      -0.141341473431137     
 -0.698248861822299       0.766020443780300      -0.468464033619990     
 -0.177475000205665        1.60535716973149       0.146894338991121     
  -1.86288380204859      -0.289114068732103      -0.255395639519199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.7824667960639        13.8053098609915       -46.1827434222989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.4465047339586        3.73670387265225       -3.75974396791065     
**************************************************
     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
--------------------------------------------------
  5.468359669807917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71545769421254      -0.274188989818594      -0.240454205649532     
  5.067640367340367E-002   7.96964407755891      -7.886324257182228E-002
 -4.021408882177056E-002 -4.380006896002869E-002   7.74038782056082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.41024426751410        4.12664829624914        4.80520500301563     
   7.26211360024326        3.94030692736931        4.59653141939874     
   3.48255606197332       8.814296942263608E-002   4.86380503910698     
   3.46906717714044        4.02143845371988        1.10073884068758     
   7.50550895607057        7.61257127809629        4.77248804316269     
   7.34393423976016        3.89237131171687       0.703982083410374     
   3.55680163399358       0.227697052355276       0.824914856904563     
   7.66556246419287        7.67201154657679        1.03123451331838     
   5.42014302673546        6.08925106119012        6.77299367554240     
   1.60383388721389        6.26296441956933        6.76725821475571     
   5.36688366114214        2.07145344202274        6.56951075890229     
   1.33331462121026        2.28435012767850        6.70903112637110     
   5.43743411357212        6.23536669847257        2.90084192760660     
   1.75939303568537        6.11032506212620        2.92817403524380     
   5.50986242074887        2.01991355737177        2.93907625913676     
   1.51615383622577        2.10113999281726        3.01342985535502     
   5.61660313758666        6.07896071241329        4.87451824112581     
   5.55759313910672        4.05088754798736        6.57953750218747     
   3.43185361279467        5.69009292605140        6.77513754408997     
   1.59618223035034        5.77220040490890        4.91932844816907     
   1.25202352155433        4.19617176792629        7.23601981640146     
   7.32280032364962        6.08324101822598        6.78162763367931     
   5.90831471422161        1.73538255029630        4.83659724986404     
   5.03144819649169       0.134644092078221        6.72105776362400     
   3.34401675429368        2.37579704246673        6.35645028477213     
   1.39228799469993        2.66239883573113        4.76447352606833     
   1.75356417951051       0.239631358902652        6.42161907971904     
   7.27009053389343        1.89157848964332        6.74914527858437     
   5.46011132427515        5.97547567782383        1.00098338213095     
   4.99441827567064        3.96196795302053        3.08579798763121     
   3.53664603199165        6.46988959058833        2.96258981640985     
   1.80908916494614        6.56361109595949        1.05715252783695     
   1.82162994126187        4.17380760131169        2.70103135543278     
   7.36734393707074        5.66318835528587        2.82748091851039     
   4.99391502750616        2.32526949779127        1.06573147273563     
   5.58414594702926       0.133302465527167        2.88684785896345     
   3.62147788668050        1.89988971047144        3.35532151685989     
   1.94274005104320        1.84418483333408        1.03151589739283     
   1.46979973160175       4.849837435158186E-002   3.42496968312791     
   7.34353418212891        2.27175528456647        2.41910697818126     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.319753532342     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.377841500479657      -7.100810501157684E-002  0.468710166248804     
 -0.343492566952773       0.370835324272068       0.331299651140046     
  0.785692633910508       0.698726748850123      -0.411470570328632     
  0.416071006434756       0.533831116880033       -1.41005152094423     
 -0.813839131929067        1.05484783270913       0.105256319413971     
  -1.13486522764780       0.622518379819021       0.504039550991320     
  0.945977141414259       6.469902276079818E-002  0.941322840055731     
 -0.826166223009334       0.563953359624044      -3.229339190240223E-002
 -0.964626791788510      -0.993819063549021       3.078978390190816E-002
  6.627791371493170E-002  -2.63854916042316        1.29635505073759     
 -4.355091598144552E-002  0.207525556967239       0.946930846455176     
   2.64749226653142      -0.789569769487905       0.341936799728564     
  0.200491017356150       -2.17959495659752      -0.331770913150295     
  -1.59654559025563      -4.498697997534669E-002   1.17370721175374     
  -1.60920697604852       0.684027284205164      -0.194014203666660     
   1.20257663271320       0.586566200439148      -0.708928441715329     
 -0.606464877638054       0.331990549486571       -1.01972452627748     
  0.601268453503355      -0.174362611303462      -2.168358239774635E-002
  0.507177822328853        1.34975428185838       0.211274003931731     
 -0.550035551148438       0.236873361768493      -0.417647931039783     
  0.590510227699811       0.104739843859882      -0.710763515356681     
   1.57172343869046        1.07422690861058       0.303396296488252     
 -0.171492255921517       0.516494069449459       -1.41891101101012     
  0.222239704247471      -0.744549756833818       0.986382458905658     
  0.572371843441488      -0.485344651445475        1.07486931224321     
  -1.30874540253189      -0.400446880345191        1.10326424629234     
 -0.631264258994638      -9.831991537444329E-002  0.630711525911005     
 -5.721576818371870E-002 -0.475331785872647        1.37127839272625     
 -2.663968649102485E-003  0.458684519650393      -0.483790474674830     
   1.44127114787202        1.19913311398508       4.609472992717155E-002
  0.610719899859045      -0.589094466348042       5.155792567654711E-002
 -0.781449670185285       0.339859610728799       -1.41133301105232     
 -0.295523927796523      -0.141688502126249      -0.347258162357239     
  0.522164003894157       0.713058391198023      -0.512323141838168     
  0.640059557040378      -0.907237435046004       -1.56054542395322     
   1.19683982528270       -1.16881330764519      -0.775698708448515     
  -1.38705106420905      -0.440811329196722      -0.284123070803032     
  -1.29412980959808       0.194100824209082       0.342008115675804     
  -1.26500958775452        1.21026819777704      -0.718667400049971     
  0.558625806452098      -0.770546327870283       0.497975194688295     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7158763442626       -9.56388969406038        32.8995893257411     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.1378508708954        7.91052765446735        19.0910405233516     
**************************************************
     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
--------------------------------------------------
  5.493697270167230E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95617335102223      -0.258877907752659      -0.246972310317186     
  5.139202211777685E-002   8.03819876049042      -0.133750803934355     
 -3.921678139145635E-002 -4.271382939820833E-002   7.54842658228129     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.60949958621655        3.87457129421554        4.72513510005543     
   7.39488014459596        3.90672304649787        4.29508683217598     
   3.73230574265217      -1.259158974056156E-002   4.85629471261996     
   3.74234526930793        4.01671219832082        1.04232959869434     
   7.70492223743509      -0.114152295017730        4.68434859820003     
   7.56033647013720        3.95268968872748       0.506488065506905     
   3.70046109712265       0.175497772662836       0.952307398098589     
   7.64345927677791      -0.233306744552907       0.978130924457619     
   5.74883482155948        5.96915345333701        6.36529409077072     
   1.83497005790060        5.92022760076662        6.66537092815241     
   5.72688890700721        1.78148047538043        6.62581743949649     
   1.72451600075539        1.98714264992447        6.83508936124620     
   5.70246231874548        5.94773615026631        2.58485215993453     
   1.73564589161481        6.05042099815895        2.84367775717203     
   5.60248677041001        1.84421380868258        2.74476835568847     
   1.47685079269471        2.19938027150624        2.94184209673334     
   5.63916993501189        6.16489703639436        4.43302656471928     
   5.98215129151569        3.87971881863401        6.22613396735751     
   3.73787611576735        5.79623245102564        6.62357834743102     
   1.74920484569999        5.85646447199402        4.71675701242899     
   1.56248180297463        3.85992956833141        6.81390687644183     
   7.72253390585620        5.94524802239931        6.40383060149602     
   5.63292131921447        1.89277715195250        4.69095936121724     
   5.58504701243981      -5.688937096031084E-002   6.67229407133415     
   3.72125563811896        2.21610254516343        6.40447306730546     
   1.33832736261394        2.17051168822377        4.83317812520291     
   2.09976946411030      -2.288986768078353E-002   6.52838647398845     
   7.55457329799617        1.54111877486758        7.10698378582554     
   5.73603371573223        5.60699359419386       0.707805792332569     
   5.36459921380875        3.84358253483209        2.81354433810709     
   3.77136442509267        6.26875103057820        2.69517671564429     
   1.87427152271661        6.22087548903540       0.979342125994879     
   2.06226746814215        4.02030617946257        2.90495565383574     
   7.70425749154187        5.61424181087535        2.59415594728300     
   5.35874774680577        2.26501174354176       0.866352008707071     
   5.99250637559536      -7.525093004839152E-002   2.68324646711253     
   3.71947069925689        1.73467008024562        3.00491880676821     
   2.21269779484626        1.90734680182719        1.25057809666969     
   1.31941207901859       7.890837261273718E-002   3.22769177738147     
   7.61448391275561        2.34575473828611        2.44011045853909     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.932038421546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317978402070112       6.485234119376926E-002  0.249536121548771     
  0.799967443188517       0.123031884918195       0.462390207002011     
 -9.094609465556111E-002  7.118787922636864E-002  -1.40164569038652     
 -0.769972469897560       0.185036173021078      -0.588963892686727     
 -2.257328394375205E-003 -0.398389396030753       0.315654612040208     
  0.515218289847800      -0.386318736499812       0.598205302618374     
  0.317401851206952       -1.32841482280589        1.01398970515257     
  0.644732273858569      -0.476798791452116      -9.088310305203488E-002
 -0.588375763340073      -0.966740870174802       0.246956438049797     
 -0.519449903894580       0.768862383570696      -0.852905056398206     
  -1.48094598677399        3.15252789264573       -1.18120241294048     
 -6.656631668148458E-002  0.209285718665356       -1.10901928737341     
 -0.336413005536364      -2.285755947050239E-002  0.327265959588873     
  0.353738451552723      -0.124098441982351       0.420218978539078     
  0.707164922384049        1.53306929076630       0.515561171024448     
   2.10946716471152       -2.18643748779348       0.954979194971879     
  0.723727396400834       8.426801218972325E-002   1.52346317835571     
 -0.165461852552751       0.402991802719763       0.101890957430753     
  0.499484321142977      -0.429194416068140      -0.743484119341425     
 -1.300458838075935E-002  7.335449247201743E-002  0.630319078416099     
 -0.155181287915195        1.19693574281390       0.748327831805456     
  0.119558467433842       0.596110582963578       0.142382483349303     
   1.69204592308978       -1.18409892055749      -0.265424847768327     
 -0.810191449740301       -1.78676505331440       0.483375696738194     
 -0.775174015023141      -0.710922596965392       0.236244473723048     
 -0.565793149889608       0.120260049179248       0.580697429846592     
 -0.868411438443976       0.499992419138533       0.808030594073971     
   2.01614841710461      -0.154794827975774      -0.729444675210668     
  0.475968901082271       0.851684549353606       0.480043728191265     
  0.140430075868062        1.13547773218080       0.819779060374095     
 -0.145331462710310       0.511768293675141      -0.340939376698126     
 -0.943446205566338       0.170951951467750      -0.380964618950578     
 -6.342837731091126E-003  0.943383482891550      -0.749044683271583     
 -0.280504086135695      -9.439645373315297E-002 -0.155178916210372     
  0.163206513460661       -1.49544685140380       0.243287366248251     
  0.236013181205909      -6.474531802786973E-002 -0.690525727310390     
 -0.307695989383847      -0.840996646540338        1.09046827312865     
  -1.86129022335530       0.320688086172977       -3.08366086317704     
 -0.314982241835705       0.193690445966694      -0.572608894268926     
 -0.772872890137934      -0.562412906118501      -6.206765972379144E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6654371384409       -54.7785219039641        21.3292786117856     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2924058816438        14.1993615335630        32.3582333710810     
**************************************************
     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
--------------------------------------------------
  5.493697270167230E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11628592606085      -0.206604392983387       6.518453544926042E-002
  5.063937039093541E-002   7.98410562571710      -5.400673947849600E-002
 -3.951436032170080E-002 -4.303794410643118E-002   7.60570442681279     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.71098397842313        3.66292576509110        5.09106344463553     
   7.70171680094864        3.85867093979884        4.70246810485871     
   4.00282309646021        7.75520700100503        4.97310465914259     
   3.86854330905241        4.05552977250785        1.08950191460702     
   7.94415199452479       4.250900001286818E-002   5.09456043357597     
   7.89771935889584        3.86553268079921       0.964940046933071     
   3.78431694372355      -1.863503182288732E-002   1.43399186359534     
   7.71598979644155      -9.409511513217879E-002   1.05300236380927     
   5.83335416902180        5.63865659355850        6.79473731199918     
   1.69438806884423        5.90642792617876        6.72304524298223     
   5.79517187644850        1.75342106795327        6.80733498264727     
   1.78330102341149        1.85954332565680        6.85687315197725     
   5.87584946838261        5.81226827986616        3.12073126317916     
   1.73146827087736        5.91967234608670        3.03260387971535     
   5.86554594539162        1.81900454048692        3.10976538311228     
   1.92927303605559        1.81392525547537        3.00960237326641     
   5.87081567219334        6.15735633263927        5.01852249928904     
   6.03508429697663        3.85694647012512        6.40414888858128     
   3.82667927639423        5.33782423826901        6.69626724524084     
   1.96200213744547        6.04429680285796        4.89474424341782     
   1.61640168151364        3.81544939634832        6.64878875079911     
   7.82695360308670        6.09756855935209        6.74219140790208     
   6.02685940699611        1.64880614704474        4.85950494136942     
   5.52813918393716        7.79314578497068        7.08274796321996     
   3.87218382752595        1.91956015847065        6.52723206628500     
   1.63371328706588        1.99790445888715        4.96175550751840     
   1.95888782968881      -7.151594242053373E-002   6.93853619835909     
   7.72715056563056        1.69367417151979        6.95533764616910     
   5.78854198189509        5.45774992491718        1.02873800242018     
   5.41572476454296        3.78248479198161        3.38505154446060     
   3.77944036218444        6.33622597729645        2.99598379688077     
   1.71412046191113        5.78947325024613       0.980679777523423     
   2.48645620563443        3.78591835364172        2.99612761552996     
   7.86804640674555        5.16407332248414        2.98631606071887     
   5.51662323025341        2.15866205769357        1.05898678424905     
   6.01651918988520        7.76190384032301        2.71207041513711     
   3.78215735873319        1.47783033832421        3.38042320042766     
   1.93693746722295        1.98237608564031        1.09112922307039     
   1.24914369459237        7.93097396101261        2.81484594491442     
   7.83494961619580        2.24163266471416        2.81539971968105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.157717766138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.442831306690847       0.539241426585778       -1.40839806584696     
  0.716754840446877       -1.66294210723433        1.58898470560033     
 -0.583975757815239      -3.975057697273030E-002   1.31750311363569     
 -0.690590266106150      -0.901362860515079       0.533315036116041     
  0.285772087229149      -0.605296353796313      -0.408241362331319     
  0.241400747113313      -0.762388081025190      -0.381671052948611     
  3.325008225302533E-002  0.438986913341335       -1.71159124150458     
  0.325081221561537      -0.112069860112125       0.416154894956601     
 -0.244983441660767        1.85300557406835      -0.375585803616046     
  0.811908247123094      -6.360670402093371E-002  0.274240697910103     
  -1.24730592943422       0.687157203708282       0.118712166304583     
  0.165911654858985       0.579931475713446      -0.225800024842277     
 -0.726593482509369      -0.562557715806160      -0.644435068795160     
   1.39895889373009      -0.105074936782351      -0.904458507873843     
  -1.01179366378486       0.957584179363792       -2.47613268841171     
  -1.53475451875939        2.44177013586338      -0.285710540173139     
  0.193694865984032      -1.927908976801554E-002  -1.98617041008121     
  0.360423626931174       -1.21382883572011       0.632218506240042     
 -0.168014517357502        1.31844284541007       0.697600726666857     
  -1.22532170708741      -0.154159559293113      -0.757596084274173     
 -0.770826385198807       0.943247190957828       0.554162796766548     
  0.492331616997432       8.415292048780859E-003  0.260248479166095     
  0.713239491789698       -1.00712596946772        1.85505209903809     
  0.403443992471881      -0.255380715053381       0.234714010822115     
 -0.619297392306628      -0.415892229679226       0.570385738755558     
 -0.666195785615551       -1.40411602657741       -1.42327260996144     
 -0.152558714224383      -0.407220776249546      -0.353908655687530     
   1.05959900250093      -0.849411070574263       0.667170364338639     
  0.766578745888111       0.168792256510277        1.82287008161541     
  0.978917734716924       0.788736431259774      -0.593537844285936     
  3.311978303349647E-002 -0.505184736707661      -0.293271822508141     
 -5.475617940830430E-002 -4.752193526793579E-002   1.35167487892923     
  -1.33209564484349       0.619120781745808       0.171182598081633     
 -1.239085256625621E-003   1.80652310495961      -0.601936095792788     
  0.557431893901183      -0.313120009502557       0.888045289576446     
  0.859236725891100       0.513708012971113      -7.611440153114798E-002
  0.768674063843334      -0.914250002748331      -0.503635965950112     
  0.413162325844634      -0.434796670480815       0.737910955473977     
 -4.116341679560869E-002 -0.526452554622641       0.642229729196989     
 -7.871350466512066E-002 -0.378057098627418       7.684339754622135E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -64.1727376355708       -46.6249456801182        3.71217445973195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8651700052139       -3.54812977647086        3.26713414245770     
**************************************************
     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
--------------------------------------------------
  5.493697270167230E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85096504316538       0.372511103181702       0.264352758336746     
  4.839636827741359E-002   7.73254567544382       7.318313423785386E-002
 -4.095062633961587E-002 -4.460228517364225E-002   7.88215619574712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.10550989984472        3.34072048347029        5.15949464499669     
  1.574426512186975E-002   2.76828155016469        5.14969858736394     
   4.25848103064832        7.12578857767472        5.46068912046023     
   3.95301747572158        2.99542931712634        1.30442918228848     
  0.133384623289448        6.75995410632781        5.18962615255341     
   7.84640098952216        3.33888251920612        1.47561190198662     
   4.05523786161640        7.02916072817570        1.62101603189922     
  0.127042126516718        6.63142820124102        1.20250223035071     
   5.91545949954573        5.13962515754928        7.46955652075268     
   2.10519382290434        4.86474272663771        7.32962576627865     
   6.13417544017728        1.24594199551079        7.42889979719301     
   1.99258997451531       0.805441226606758        7.05470968183370     
   6.06512634276342        5.07833409009852        3.40245204750621     
   2.16404408341872        4.82095591331361        3.30760146783736     
   6.09742578434103        1.31777831796826        3.45091882834382     
   2.08699995083478        1.07174098467615        3.28175586443684     
   6.10911063106950        5.30436963457082        5.51110342805352     
   5.48587857849620        3.17669223959935        7.15061234798043     
   3.96915957085954        5.43789231263483        7.15989335552260     
   1.86463527590095        4.46407079506825        5.26978700195331     
   2.59735584502470        3.00840522863562        7.50553834282195     
  5.842065744083711E-002   4.37611025452070        7.34981548526236     
   5.79137240620390        1.28624243580298        5.38203955988611     
   6.32993195582915        7.05680729078796        7.38445743884381     
   4.20102248544201       0.876161876652590        7.54420099543567     
   2.34050545371372        1.20001786652133        5.23845378868841     
   1.40905908270301        6.73225539804503        7.19735436118455     
  0.130369945835005        1.19373327617901        6.94986060966685     
   5.71593857025492        4.96058428270560        1.50943712956766     
   6.27810224797381        3.26644485553765        3.55763648771932     
   4.08262802099961        5.04915505893119        3.39942895076257     
   2.31726518921526        5.35669338790489        1.41231642053833     
   2.03670363609221        2.99494261603267        2.87316768421271     
  0.178084441945434        4.78595905135157        3.01697557215577     
   6.42600018428385        1.35164014221019        1.56990491491324     
   5.91891783060260        7.09656020096328        3.41449225032840     
   4.12484680434004        1.46353332597556        3.20148815151737     
   1.72964800556735       0.743337908426724        1.19837102248529     
   2.24821294969854        6.85438255211930        3.68354399102302     
  0.261608905335753        1.09192729764104        3.56523399476952     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.551413688161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.423952145136545      -0.940611316892030        1.07994390963657     
  0.579652882283597        1.78197240658569       0.557768986787523     
  0.264387106399255       3.015840103258314E-003 -0.366977420201070     
   1.36917593123537       0.557178759198972       0.358178839060327     
  5.194133138753408E-002 -0.802984940666068      -0.208592483090582     
   1.13577963834362       -1.31876954783992       0.740094057723941     
 -0.339057727476668      -0.314310401824371      -0.278854279031881     
 -7.188068840274998E-002  0.675017081896931       0.779908640986974     
 -1.070747869961934E-002 -0.822719384582064      -0.816904535686194     
 -0.195966591513643      -0.181384779512249      -0.792389856642523     
  -2.32933044346039       0.157894978572451      -0.947792164028885     
   1.13951207746993        2.10501870912274        2.08282907266855     
 -0.757230867211362        1.56632691368776       0.791219631611735     
 -0.842453053024960        1.61304216092001      -5.515101586470734E-002
 -0.131651951377450      -7.663376169653646E-002 -0.327875463465090     
  0.549161530853291       4.924948973688970E-002  3.285196403008905E-002
  0.295394530223717      -0.365104461292589      -0.881740608881983     
   1.40677776670771       0.154103925217325       0.690419122976596     
 -2.556486093440541E-002  0.345358595231107      -7.475306647650092E-002
  0.251791004939312       0.284717028730403       0.105936721927783     
  -1.81864427675554      -3.562786794485277E-002  -1.20671588246385     
  0.123962073341834       0.386981633241113       0.355678297372485     
  0.643377218114729      -0.593608605204590      -8.520558794290553E-002
  0.509874515905573       0.123977477442468       0.637515800933134     
  -1.12004965988532      -0.843685020328111       0.475573619188193     
  0.178024172356954       0.175638744099778       0.680865322728755     
  0.979753369273567      -0.713005172916147       -1.62338155407858     
 -0.655514780767767       0.568855304443891      -0.261525931965610     
  0.730402387791811       0.138025069057336       -1.22319153127946     
 -0.765323420264707      -0.876562481652090       0.155876819707073     
  0.267045848002025      -0.435117967292251       0.967382188383053     
 -0.118409410822486      -0.425495332170065      -0.631197183775483     
  4.488192791639266E-002 -0.812570373456877      -8.324901573374394E-003
 -0.107160104529795       0.894840769318758      -8.855372870098864E-002
 -0.137495963982863       0.165157075762260      -0.649234630170761     
  0.384628449748567      -0.406396934102690       1.141026659204114E-002
 -0.400118412376356      -0.775439577300867      -0.245735017419542     
  0.667451550062940       0.110418036079893       0.210383469411665     
 -7.234256443278349E-002  0.316525121668862       8.775300507103712E-002
  -1.26088897832756       -1.42684702480219      -1.939490671563706E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.53415823630387       -5.63586512137024       -23.3244110105302     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -33.0822302667661       -8.38058755751432       -16.2092156726299     
**************************************************
     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
--------------------------------------------------
  5.493697270167230E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88038796296875      -4.567431068378188E-002 -0.122178285737148     
  4.820649811116120E-002   7.79178710170388       0.182403897509818     
 -4.037757109246024E-002 -4.397812930979897E-002   7.77185480671388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39550585638823        2.85922458729404        5.07466924318782     
  0.431176273578293        2.74758302915463        5.04281589312208     
   4.15564280381639        6.69404007065349        4.82400630371218     
   4.43140475403424        2.79818507328561       0.999909798256156     
  0.170649154939023        6.68419238058665        5.16577667752321     
  0.296799177715334        2.86116609264052        1.05929661965915     
   4.52327979672675        6.59555645078600        1.11195412891402     
  0.614108133312909        6.92598761921200        1.16988820104765     
   6.34000042350439        4.81755198623417        6.90060086828357     
   2.39179892748547        4.87294483956050        6.96893693463502     
   6.21040225840930        1.00068184794766        6.85750689487735     
   2.40141893414066       0.965795736584874        6.92460676654839     
   6.39063466880737        4.69164625541695        3.12206180873832     
   2.26990080375184        4.75606475688907        3.14766922511263     
   6.21761108299134       0.884848051147518        2.95746345166254     
   2.38378324597206       0.825413760094941        2.94415339040252     
   6.58099575517801        4.83501796475224        4.93109562846443     
   6.35499837050008        2.80948778450124        6.70496162127959     
   4.33268662525074        4.90403608836647        6.72788025665392     
   2.23302309542354        4.22825538235604        5.07939969270796     
   2.33141296551342        2.85916872811756        7.41255429297785     
  0.476021714299382        4.81937346840796        7.05781497544022     
   5.81013409848219       0.931891337576758        4.82766942681863     
   6.38805422227076        6.84876881920939        6.83483856871403     
   4.21928454399347       0.750954621558258        7.35311451732346     
   2.75682518826041        1.26754707722955        4.99625356460285     
   2.25090951904138        6.68001442170762        6.70568587574942     
  0.491185254217798       0.894385096086082        6.67844683166196     
   6.19257775979610        4.75404215337809        1.08240491140255     
   5.96053204522839        2.73870022528586        3.01877790047173     
   4.19098264833289        4.97764732775011        3.38141450332732     
   2.48861051484203        5.12863267898050        1.24243530385926     
   2.52853556405265        2.85025034505740        2.49572578652487     
  0.452199618287293        4.65925759439264        3.07154337949190     
   6.54800810870454       0.964381326574706       0.974594448120562     
   6.34068677648084        6.74940522231583        3.14659119391909     
   4.30863380428351       0.655469011350477        2.46394808219730     
   1.99550624927880       0.567120358137810        1.02906442550245     
   2.14134746562379        6.80583173310132        3.59030163240591     
  0.325053048509648       0.968973862519380        3.33749551526467     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.884246167421     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.626755718073048       0.665978118321826       -1.11736494153371     
  0.506876302625124      -7.545418807865760E-002 -7.845346526631423E-002
  0.689053538495397        1.19957484481047        1.62905103229453     
  -1.24941646971093       0.124907064459671        1.07162342613211     
   1.15960308857619        1.12231269283333      -7.992619503779189E-002
   1.81609653160090       0.463067477692646       0.489208662678362     
 -0.279073931380505       8.607187722076906E-002 -6.578947915552312E-002
  -2.34977445331970       -2.73364888111541      -8.157671607859449E-002
  9.146860873167874E-002  0.422379415308196      -0.599376181706890     
 -0.437183948201307       -1.66515743838888       0.463855097312892     
 -2.488444988348746E-002  -2.88127925953312      -0.675944891374019     
 -0.493827582789343       -1.26504823513322      -0.327774198182089     
  -1.29955637657730       0.712982261404752       -1.43624907643622     
   1.28615030361252      -0.582849875864425      -0.682412598855878     
 -6.054645524316051E-002 -0.430993887034231      -0.454910613422621     
 -6.986930004794570E-002   1.83018785705557       0.489621605024511     
 -0.336325992895995      -0.917562152948595        1.13614001095180     
  2.389464047466081E-002   1.50022510335560       0.709251579091303     
  0.841007547288001      -0.501397323595776       0.145423614519080     
  0.264387276715690       0.683038470987922      -0.220933698184603     
  0.280749121272127       4.306830851523671E-002 -0.350418017030231     
  -1.68781907438928      -0.333002984673516       0.785391985243710     
  0.206398045544209      -0.402165217080512        1.04639958970310     
 -0.287062540071511      -0.672083833341028       0.811823783378039     
   1.02522028673179       0.820941598977758      -0.855202571959730     
 -0.188892016390382      -0.108119306680457      -0.664157670194911     
  0.215204596973751        1.31146129120906      -0.291127460090465     
  -1.29240278356532       0.758584312273112      -0.230533954169863     
  0.134596100392700      -0.498431575736809       7.664226648177141E-002
  0.675540100865225        1.86140326452463      -4.088116547576318E-003
  0.959791260405977      -0.563337198138706      -0.613230184642237     
  0.460122511241516        1.12969073847956      -0.619708335808617     
 -0.545147396381036      -0.995221739810820       0.909124833737558     
  -1.41767814275036      -0.603158850744260      -0.237476944808640     
  0.510468468592894       0.159042704305620      -0.155030937919551     
  0.276086244491916       -1.17107510998152      -0.549291906991598     
 -0.731013593319777      -0.148650695835142       0.485265577856817     
   1.65154651525849        1.72220046236137       0.551746550567091     
  2.186885034613345E-002 -0.761832850853241      -0.382341853639338     
  0.281113411912171       0.708559503967484      -2.126427363678665E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.95129723686809        4.05284512940146      -0.204414267912066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.4073043865157       -5.99214956261598        20.9852754813464     
**************************************************
     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
--------------------------------------------------
  5.493697270167230E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83430056191488       8.408252005243966E-002  0.187440399340046     
  4.787569868620434E-002   7.66670917287723       9.361040158246051E-002
 -4.134234935318859E-002 -4.502893900335667E-002   7.95755484662560     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.45782924049890        2.89770815223618        5.50919329602171     
  0.515539474230072        2.88074329523504        4.95880669758903     
   4.11174979010716        6.70187644895601        5.26362805670952     
   4.21833460590587        2.98054823613586        1.32240681854525     
  0.344983006665438        6.64750136271512        5.01114630443094     
  0.443535239966322        2.92736273695674        1.01174645107041     
   4.65221146499484        6.96884228662195        1.26066038073586     
  0.585213241502151        6.64546793932377        1.36458380584709     
   6.37867265282307        4.86420396239525        7.21075881570256     
   2.35205313424316        4.86203493936120        7.08302474087392     
   6.29068836510446       0.991898446541982        7.19205174380156     
   2.36820567196574       0.952380571365723        7.12040648093506     
   6.27250333759846        4.79575298421007        3.28562524266202     
   2.44517754273202        4.91801021737346        3.10103467923502     
   6.31265763353688       0.922051175587660        3.42654322075593     
   2.49970160362840        1.00314576224486        2.96190436348604     
   6.14820516301029        5.32051645152219        5.17263948322818     
   6.30240667746194        2.94326914268897        6.85130513587617     
   4.29515779228684        4.96477426725215        7.31605779170771     
   2.51527416637522        4.58804138028041        5.03858429682191     
   2.67867683866367        2.79422283750837        7.43171332210781     
  0.399940637656244        4.43445041776522        6.68775395329939     
   6.00786447260666       0.610089840700514        5.19325679286221     
   6.61680213157585        6.64007546380815        7.85223403929889     
   4.24430751204403       0.705598235185550        7.26917204713348     
   2.61838689920560        1.33936486115410        4.97034483264484     
   2.04106465625084        6.75426909793597        6.87733396162039     
  0.468616125316232        1.21111087677403        6.73947385595395     
   6.28625084071085        4.31538013538288        1.21710843125098     
   6.29204122556529        2.85544742469700        3.88800085600313     
   4.34568738550895        5.17130922144104        3.16633417231682     
   1.97976888441344        4.97957154760717        1.04861953064642     
   2.15473557248792        2.89897011922886        2.64699029892243     
  0.333014610614955        4.87823297800930        3.22845105156134     
   6.23669551369949        1.66254092452997        1.18029975465584     
   6.40606356129058        6.76501271976885        2.93180073050867     
   4.36757838366080        1.04648593391233        2.90223369948036     
   2.17285631367761       0.764637706257805        1.07914621110362     
   2.13047505826002        6.74589544849284        3.41775125752976     
  0.449441743863743        1.05525573959741        3.22832259814524     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.227562679647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.702484358857258      -3.895392579924789E-002  -1.08616778263697     
  0.580166385742744      -0.525929763794693      -0.421135421856487     
  0.153652998449081       0.154760121565041      -0.275354032654511     
   1.05086351987798       0.756823575291289      -0.667431524939858     
 -0.307836834031588       0.256276162543266       0.798230612468138     
 -0.387974913178381      -0.845256112990872      -0.513327701218069     
 -0.381631892479061       -1.15824881947577       0.499814707949929     
 -0.790027668304268        1.61077191678248      -0.443145134706765     
  -1.38698217361257       -1.20688044155766       0.113306605038632     
 -0.880300023601875      -0.652836827979436       0.103006357895854     
  0.995013297648815       0.750591592143367       0.145113999240241     
  -1.13317119763743       0.109114063002221       -1.13137827463855     
 -0.192963084456851       0.202347070732148      -0.191733606822597     
  -1.13316594669850       -1.41774787240936       0.434511466410733     
  2.791673676873155E-002   2.45532638227971       -2.26040810897330     
  -2.50049803782621       7.478590760605680E-002   1.59571021020637     
 -0.101183197124412      -0.126999566969698        1.27146093622942     
 -0.741824633952324      -0.464847529977921      -0.234236822671627     
  0.512775596064030       0.461275487881911      -0.252689136513126     
  0.432037498915136       9.624799164607352E-002  0.280998429768492     
 -0.321353260024086        1.27793137410671      -0.428889364886085     
  0.989576852288822        1.17796193814375       0.990579149006365     
 -0.114476717129296      -0.634288420154565        1.75832661964453     
 -0.290890453686556        1.73060570193674      -0.776983122992940     
   1.46990924157711       3.751357682759659E-003 -0.142520953538076     
  0.431494046391517      -0.296179890967203       0.636783392177202     
  0.374719771610822      -0.914583234185130      -0.312971437247711     
 -0.652350599072371      -0.354218454896969       0.667334397626722     
  0.305311568124411        1.30790797212373       0.811448883002514     
 -0.591346241739242       0.824732580017514      -0.890599153808803     
 -0.305761513608419      -0.570168711572604      -0.829103246006519     
   1.59003708598145      -0.389779581821039       0.280353338167618     
   1.64167572646600       0.825802687888658       0.722381534863174     
  0.828478484603064      -0.601419883300622       0.125310722247175     
  0.395632853866299       -2.21453750607432      -8.787560436292159E-002
  5.417672803008561E-002  0.104230374412824      -0.363230187673683     
  5.692142948927546E-002 -0.584852223943105       0.131244004859111     
  0.321836962537370      -0.341309271547280       1.669390188149923E-002
   1.44008640483460       0.200181394433315      -1.631052251515312E-002
 -0.740675265532799       -1.03813253267180      -6.343351518112715E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.08748809425463        25.1455217035601       -14.5565626425313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.97773698862980       -3.19722171001659       -13.2682252575864     
**************************************************
     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
--------------------------------------------------
  5.477908938913920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86351805651038      -7.358250888513794E-002  0.188662856280131     
  5.018760480425896E-002   7.81742783320669      -0.170210929040710     
 -4.049176869563850E-002 -4.410251016839872E-002   7.79383550458580     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33203320865466        2.84815090660284        4.96348455668858     
  0.938050435611800        3.33568703121968        4.52782864050697     
   4.52550146763383        6.84805976399003        4.89218704849066     
   4.27077389239189        2.73692636137300        1.08905308099147     
  0.447118622998564        7.17798384786110        4.56062054640027     
  0.601076992443761        3.30887851725942       0.618444023944081     
   4.77769167191227        6.69392369998720        1.10934263993110     
  0.606517996153631        7.16154197049812       0.610480876071781     
   6.40840663072388        4.80304997854425        6.82770705691690     
   2.40073827261504        5.25529427355246        6.78981232251542     
   6.34327327834547        1.04094406090877        7.01744397682013     
   2.50601605557364        1.03307003022169        6.80288304218644     
   6.50877082822002        4.90752100111254        3.14783103337188     
   2.55613071133958        5.08031723949378        2.73721797574511     
   6.43149034202986       0.968467228212614        2.94688310919277     
   2.54413834240962        1.13802512781828        2.91292280667362     
   6.16110354472297        4.78624304332932        4.96838581768226     
   6.02213492805980        2.84853737877761        7.28320342332780     
   4.33391463696836        5.48334509721663        6.94698924324350     
   2.93353192403184        4.67262184025735        4.58517719701415     
   2.61172515780728        3.26466733521463        7.02750197516309     
  0.454902914993921        4.80264634880828        6.48887037022972     
   6.77773651239974        1.27291078171209        5.05726438662026     
   6.52241630864262        6.88784537422154        6.64686912812864     
   4.43266125774592       0.984665304680827        6.54214677578018     
   2.38706151025447        1.25053796771737        4.91730836372588     
   2.08907144377724        6.97037723354437        6.26535976570608     
  0.554659894405651        1.38648672322930        7.10406248970365     
   6.88155155041712        5.24483364947575       0.998645238712014     
   6.79552631999073        2.72457012788626        2.77044665820721     
   4.51646468881768        4.79225099156560        2.52809509833438     
   2.06412836887839        5.54346281042041       0.845773687587802     
   2.48936491226697        3.07433561896262        2.60282361499155     
  0.572390514073195        5.09024747510606        3.25540482478674     
   6.11857759803859       0.712262070836203        1.06980078508664     
   6.41082546402871        6.94247166290173        3.10403139754077     
   4.52167711104465        1.07528479161098        3.20974998904818     
   2.88003709886338       0.741728954099962       0.916819372646555     
   2.79986373022916        6.90158958452768        3.05587393471947     
  0.707337278399313       0.852774786573517        2.56276163557325     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.631686092624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.79831926825811      -3.665186513166050E-003  0.283655002756098     
  -1.98180002870729       -2.16419071788653        1.53203352365945     
 -0.295891619914285      -0.188887277829228       8.425368435036773E-002
   1.89882697103895       0.475712736732651      -0.667141475532139     
  8.409906986230006E-002  0.712852641782188       0.111583364529687     
 -0.842696287044591       1.907726027491222E-002   1.04931876210351     
  -1.16318491335656       0.427126856005706      -0.136905823855680     
  -1.16008977641978       0.984149547822589      -0.192958169558010     
 -0.781295242968306        1.53587670382848       0.968178350493569     
  0.714880877800143       -2.13901442885263       -1.40370579648725     
   1.16964073004808      -0.833913816222902       -1.75671841322028     
 -0.993907245572068       0.618487317029684       0.309327772060105     
 -0.567040236262195      -0.467226535205560       -2.24702029401753     
  0.567927840820667       0.167268647491620       0.269842178549368     
   1.23986703208431       0.971000462925731        1.77008747047941     
  0.226789181749899       -2.64913595248484      -0.466509113139775     
 -0.320682071863401      -0.412122988831167      -0.509455769147287     
  0.630776624324962        2.36061980124883      -0.280092434804193     
  0.227733089428850      -0.836704871915687      -0.213992304325846     
 -0.405106506252563       0.778597875068372        1.47121543789123     
  0.641511799300335      -0.721148829563417       0.144938893362454     
  0.588077998689541      -0.473042025022587      -0.637578784301609     
 -0.129160955677911      -0.329668901839671      -0.303629852359201     
  0.721645032802971      -1.453702551370407E-002 -0.549389875564072     
 -0.505752459221245      -0.293296751273562       0.103018854318855     
 -0.545847749720762       0.851304862312366      -0.841977733059509     
  0.678503153045431       0.648892400970519       0.392206977503767     
  0.185808530501755      -0.691581742113621      -0.217401638755752     
 -0.592732546803015      -0.793285384797812       0.317169853646122     
 -0.358672996237629        2.72817952865809      -0.164648570939753     
  0.736033196468178      -0.346274272241746      -8.738641718965334E-002
   1.30668309201537       -1.86740051097992       0.695634756403630     
 -0.838341795918816      -6.502023311251420E-002 -0.355673237413317     
 -3.678431291119186E-002   1.07720962929844       -1.03869475723835     
  4.296887741255036E-002  0.548361631697782       0.131677536659476     
 -0.178956347373715       -1.56393582114535       0.548791843940194     
 -0.883210213392249        1.13990060547004       0.131241644911616     
 -5.445564303007872E-003  0.144198428380948       0.385500778319799     
 -0.280214910523109       0.548576085788032       0.444338645076800     
 -0.585358052840263       0.118028534717547       0.928352325056263     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0047423046949        31.8812346782519        25.9227159819281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.21637348186002        6.53776822826755       -17.1694328358450     
**************************************************
     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
--------------------------------------------------
  5.477908938913920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.61942651149582      -0.102571501725667       1.736606445832053E-002
  5.044243858268429E-002   8.00929546155126       1.495504227481784E-002
 -4.104591818720521E-002 -4.470607440817109E-002   7.90049792319070     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.24131214520891        3.11265502307383        5.01068086104489     
  0.501334849618364        3.30240272672323        4.66249356599736     
   4.43258141147799        7.01721672209459        4.95503476672459     
   4.44388251621611        3.13873151458526       0.916522905636278     
  0.647231228879382        7.16499167070989        4.63256829905731     
  0.671749377417930        3.11417698755817       0.779371473807910     
   4.26622016572935        7.16031751848937       0.958055135023561     
  0.718342220093681        7.33996038841591       0.846830019364854     
   6.27882373150750        4.93922236844057        6.82320654661100     
   2.42783207022107        5.19730108747024        6.90548525836146     
   6.30603321652081        1.06404389546178        6.83611497329735     
   2.33464540778896        1.12872381916488        6.59728060516832     
   6.18765635227388        5.16721327223468        2.89442461792103     
   2.44774413403354        5.18730170046951        2.89008046318283     
   6.35949809753657        1.06927409512283        2.82996170321940     
   2.53602247886693        1.44682582658795        2.90292795360690     
   5.91134591044876        5.13963754659431        4.76226350530860     
   6.09356577031174        3.07705205736279        6.96157628452960     
   4.33543676052673        5.35683009523654        7.25770208021197     
   2.82142954880913        4.99689010252246        4.89950347736507     
   2.69418412924983        3.26346333014178        7.01819864916434     
  0.570350528197323        4.95653980858496        6.31881528702677     
   6.67992110349921        1.08336306700461        4.90591666113182     
   6.46505481706783        6.79075229872868        6.76738658184819     
   4.30250611652361        1.00449954929927        6.23656194218765     
   2.28658949187289        1.75453578877957        4.69061366272941     
   2.12516182089915        7.22785074194798        6.75901009837013     
  0.461841492422005        1.17554079536386        6.66494952109452     
   6.67302105442937        4.81426437016297       0.932213358170098     
   6.59726430011940        3.06835196015372        2.78281796109206     
   4.27908863928319        4.95465852284926        2.49400168638815     
   2.12486599512898        5.52482403075038       0.909775334562279     
   2.10207077077653        3.34388739353438        2.61779546818905     
  0.562887345325855        5.23397523577227        3.20082266841116     
   6.10629191148497        1.03721964003088       0.879914671708427     
   5.98528617867369        7.18796581626795        3.13705932012945     
   4.38724713790408        1.54279431339005        2.83743117951835     
   2.73833043864173        1.10763652455349       0.805547841937909     
   2.73802801628808        7.33971478661079        2.89367192090361     
  0.601042720316424       0.778771443932472        2.62325896606788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.737640028194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.10977746295799       6.808705741731652E-002 -0.580509666985850     
 -0.801949848915523      -0.291786197781065       0.186342976913125     
  0.343154114588611      -0.120269202650229      -0.135231275283882     
  0.661943502650503       7.751448229009891E-002 -1.628773020916258E-002
 -0.990036462057554       0.260547201947284        1.14296890817586     
 -0.836899284428323        1.02134827257938      -6.313728386563427E-002
  0.605165778772929       0.159156022871987       0.653776000203166     
 -0.987407487606933      -0.734813142133329      -0.875328242051089     
  0.390986773591003        1.33947580100553       0.623136624252953     
 -0.237190059806560       2.641343650631138E-002  -1.11123360943349     
  -1.35100706120261      -0.545410094745604       -1.40666070783423     
  0.618447988733894        1.41043001838092       0.998599571044091     
   1.12934721540873       -1.59114537926883       -1.26525537106607     
 -0.181658516826426        1.02280259105262      -0.483716775592195     
  -1.45426062356229        1.11624093534257       0.604948117908571     
 -0.341090175429315       -2.84150880604524       -2.44099100599450     
 -0.256612602640095      -0.859734497399970       0.803910975266402     
 -0.319750536718863       -1.24944015227137      -0.448518851559928     
  1.565914222304420E-002 -0.159109113842804      -0.302721864296459     
 -7.143344366979260E-002  0.549970756143589      -0.403746404870428     
 -0.362653998785125      -0.918037091438739       0.215016973915017     
 -1.928277684935634E-003 -0.137961996548199       0.519079033585746     
 -0.939158091243594       2.130287005484333E-002  -1.71705550141764     
  5.276237704072623E-002   2.25497342929697       0.143854428988341     
  0.235831322270365      -0.294442116222244        1.15393710664636     
 -0.416489183306023      -0.832081666348539        1.50686026433781     
  0.919416857781754      -0.867757205751488      -0.703876597387898     
   2.34344246576564       0.829921163448091        2.10541819589770     
 -0.269176778920578        1.26204747786779      -0.106103618265075     
 -3.381149846048860E-002 -0.411324887206571       0.275837843234917     
  0.857692119566594       0.260714043790312       0.171419172794771     
  0.221759071403370      -0.558381536228882       7.326859335897988E-002
  0.811353279524405       -1.16868774143296      -0.262090936092430     
 -0.488986895030044        1.72346728519934       0.110251297314867     
  0.231125800597797      -0.412959830122499      -0.472307457876555     
  0.141732287360598      -0.379075663795132      -0.934081519513743     
  0.131105723965937       0.633091993320127        1.22083687199088     
 -0.660246213117737       3.981248118226938E-002 -0.480058806773335     
  2.672016938814146E-002 -0.950754154832785        1.17839427898972     
  0.160191518766063        1.25319201476328       0.515880367539393     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.4282435688566       -24.6619731257876       -27.8812389043490     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.86285457037204        9.58752243600519       0.687230360813595     
**************************************************
     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
--------------------------------------------------
  5.477908938913920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72444093360847      -0.137980925968851      -0.183947433050612     
  4.903429420348725E-002   7.92623922427427       0.186333795688542     
 -4.055540562288155E-002 -4.417182174259843E-002   7.80608430869222     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.20199532481027        3.12812353589325        4.43644987025078     
  0.630125737328232        3.11245849217414        4.82665279837122     
   4.64071123884896        6.97619378026189        4.78682818134036     
   4.36844800667426        3.23602486781249       0.750831502303150     
  0.575547851786608        7.21310263017582        4.88201143047406     
  0.588437966089929        3.36549414438855       0.858948408815774     
   4.69328040995694        7.10048679579478       0.994612804386970     
  0.476726177174414        7.32832662511787       0.865835139326977     
   6.22711456809315        4.94917093388447        6.74334951910986     
   2.46158294962289        5.12233128666183        6.67756346510763     
   6.23673570777881        1.17566983275677        6.61887929499459     
   2.46806138066238       0.994437818744636        6.78984697440605     
   6.40021133684880        5.00701101981524        2.62104877377751     
   2.52234245407506        5.16171768888581        2.83524237377719     
   6.31843134845881        1.12265931689355        2.59309697138151     
   2.40830825585058       0.979641317589413        2.80163683670624     
   5.98988856257146        5.00423465255621        4.48325011900737     
   6.09081021294177        3.09955501884275        6.64472239181456     
   4.42663758503818        5.29693495743313        7.13348318362102     
   2.76298155794835        4.67044564245605        4.79405751159909     
   2.76073304073953        3.00539159353677        6.74499906946740     
  0.553094101851298        4.74790553043498        6.38789524879426     
   6.46065126887120        1.02641578926681        4.49225838020481     
   6.61946286353369        6.93115495496500        6.54008772544354     
   4.44565969681967       0.755211114284272        6.62606316809509     
   2.13203763057568        1.19553110942340        4.78997202535375     
   2.06055916574711        7.13762358052982        6.55045633002155     
  0.447991654603365        1.30226685442816        6.85003404777637     
   6.50546737464314        5.25320156934988       0.759354224085848     
   6.66114301191629        3.00596479726249        2.46344475325360     
   4.50488768773632        4.91096758627135        2.46152556555878     
   2.09159336813440        5.44409916384624       0.863003005413826     
   2.42616406979820        3.10885648943146        2.55866843803236     
  0.656107517361535        5.10245271464272        3.07916586344552     
   5.88847341433097        1.46886206425068       0.681179239503934     
   6.32961390576984        7.05081999777194        2.81855305202839     
   4.36188671946801        1.00046560395947        2.76647599112254     
   2.69971985626911       0.614024420409270       0.893406768960666     
   2.83811064068718        6.82122998517283        3.20743422652002     
  0.590365544994138       0.855823256847511        2.60126752675759     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.705249969724     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.78976053617380       -1.49846107336950       0.403458035329971     
 -0.863917240847935      -0.268048723799651      -0.857643510347794     
  4.117095571456070E-002  0.591965079271240       0.109870567314492     
  2.951249669992033E-002 -0.584820886793516      -0.172142447195006     
  -1.03104735454907      -0.479630993603915      -0.639081927691891     
 -2.203014559029940E-002  8.709597607292299E-002  0.269790151532732     
  -1.71512028811774       0.505512117583852       0.116003091328330     
   1.41836378727786      -0.912309436763640      -0.130457467612603     
   1.97311712737923       0.496650449477199       -2.99818221377279     
 -0.172618311489385      -0.119729841320870        1.08386527691943     
 -4.706581811815330E-002 -0.374012355244741       -1.44541363371957     
  0.267329750250689       0.778553199558759      -0.592168122189205     
  0.935974785122110       7.600202494888995E-002   1.11498913715245     
 -0.592249511791185       -2.75377877046808      -0.646866857150993     
  0.217227456490665      -0.135802974950348       0.283040813396384     
   1.99439928301285       3.683990928437430E-002 -0.802780918502646     
 -4.679846925385171E-002 -0.444861082393508        1.84200042958107     
 -0.112708657578964      -0.114845119872240      -0.373789791318109     
  -1.67142745527460       0.381693667016441      -0.679250932327494     
 -0.711474511807023        1.53405656480189       0.197371209636451     
 -0.376723763774294       0.253952062507797       0.719601849048709     
 -0.247630888005008       0.476786530154978       0.850771325873705     
  0.107188954669527       0.465009485587563        1.22444534018938     
 -0.411091468174897       4.385734990982498E-002  0.410518876004956     
  -1.37500273463810      -0.481905846712876       -1.18543378485961     
  0.781587498452388       0.650114993511018      -0.807130327809406     
  0.975632854044831       -1.75544483143874       0.780350630274498     
  0.364038046346713       0.706830187589143        1.08955281082132     
   1.12644729155172      -0.312058083704895       0.375569939821795     
 -1.310558012838956E-002  0.382411918937084       0.733597455994514     
  -1.06461846691848      -0.219435185250508      -0.294547178590609     
  1.339613284408652E-002 -0.498680232058419      -0.676742271185945     
  5.517698474494690E-002 -0.484044942329188      -0.221060216644114     
 -0.738531288900485       0.602256959896586       0.172236888428819     
   1.37359600206508       -1.76968544792327       0.620817437963318     
 -0.125578306685090      -0.204924801805320      -0.643144020056352     
 -2.794373651871860E-002   1.03506715658560        1.14070059747013     
 -0.772643001892151       0.511003012127346      -0.918330986189034     
 -0.439763292485407        3.42986361180429       0.892877485879964     
 -0.878488214223815       0.353873736253442      -0.339834473156350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.2961545002073       -10.0771729449440        16.5654333615410     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.34020214394143       0.232237902184525        29.3025820580732     
**************************************************
     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
--------------------------------------------------
  5.477908938913920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89560504960513       7.635999967127181E-002  8.560840514524910E-002
  4.764031358069910E-002   7.77714434914417       0.274236122466945     
 -4.040012057485512E-002 -4.400268957978201E-002   7.77619511985724     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.48570424456842        3.01444451430403        5.01844200806459     
  0.439109673335189        3.34251342656020        4.73068192368411     
   4.30026728734454        7.01883269335319        4.82766299315965     
   4.49603715167517        3.10483936309862       0.962447455472113     
  0.504689759999749        7.08495558642013        4.72387323023380     
  0.527680000447412        3.05127227830418       0.905154367246199     
   4.42420773748604        7.07171940713556        1.00094110015316     
  0.769431735931385        7.17692980843155        1.05899460621008     
   6.55266542295499        5.18791486015857        6.82034942465071     
   2.54615419687674        4.99796715388247        6.56736375979785     
   6.44176661663123        1.19925981026075        6.66196831916760     
   2.37181447402962        1.26224275112678        6.49461222349180     
   6.49225226335861        5.15516288054892        2.89205681691563     
   2.55084394577765        5.13861645903129        2.78565225059830     
   6.43151672400332        1.33434513862382        2.82268372466010     
   2.49383066074853        1.19752553344708        2.70288571557639     
   6.22808740202492        4.96611663918220        4.77159970866179     
   6.17118640393966        3.22627398351133        6.94917890208908     
   4.48544947324158        5.25283913331054        6.77887627569634     
   2.70792688449128        5.25309450909880        4.72864755077350     
   2.48954817758968        3.12773897447633        6.53154693946090     
  0.608280798039985        4.99838343878937        6.43352547539342     
   6.85149937762852        1.58414849309716        4.69581694891278     
   6.58568272951796        7.13793482338011        6.44095177356091     
   4.42410484073758        1.08349547012890        6.28210325288266     
   2.13111806024317        1.53917519265980        4.57317780929016     
   2.24272032851968        7.09811365381149        6.84682210693206     
  0.359710864467201        1.26285757693744        7.22473273465035     
   7.12649929504006        5.32282075068019       0.707253144672512     
   6.61196769019113        3.21092500957089        2.72169181774806     
   4.53912242564152        4.94878833684433        2.24364242920587     
   2.29096126323637        5.25686195446724       0.736723748377858     
   2.07330546529044        3.17814183016588        2.65610247812065     
  0.538387476643527        5.26137068454675        3.13367713729163     
   5.88029830122584        1.16438703507224       0.965549673847365     
   6.05339212287060        7.18577927632330        3.14502700105216     
   4.23903735885199        1.52217480027842        3.09794006102091     
   2.71511083736287       0.959693389369716       0.819210616865981     
   2.73698494936961        6.99787933744067        2.93551698301296     
  0.545498920601987        1.11730650874111        2.43860770106789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.102797589112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.408716425720036       0.930162597900112      -0.979609247642975     
  0.573487955396759      -0.346003278232103      -0.650536550326949     
   1.37558343696318       8.223425875784557E-002  0.925010659301402     
 -0.384967533851708      -5.203320723207271E-002 -0.470699124420269     
 -0.308471195750059      -1.016808661730971E-002  0.933242330937174     
  6.450632717582051E-002   1.93849643979386      -0.140769533353236     
  0.297936755131537      -0.576021128417769      -0.675186291915745     
 -0.271665981350328       -1.61367485889355       -1.15436901914267     
 -0.982191001185123       4.961286960065063E-002  -2.30681290718197     
 -0.743405284030499        2.29346802598765        2.23706167319720     
 -0.710654490208884       0.384561233045268       0.282974860584171     
 -0.160766579123467       -1.36315269981376        1.22613893471942     
 -0.338937861711910      -7.279519214428322E-002 -0.871261527474173     
 -0.792965537332224       -1.45154178307898      -0.941322528548362     
  -1.24675210900293      -0.907732823925306      -0.140975219897183     
  -1.37798824889794        1.58513173980218       0.556567442468321     
 -0.367360556247182      -0.276816727878930       0.196731581751141     
  0.431883497508471      -0.849598527339875      -8.173188001107418E-002
 -0.113578450143731       0.328274512641432       0.610142870294945     
  0.313153968744554       -1.09652329503886      -0.736062886004858     
  0.560099885664064      -0.229740498226398       0.828543445454939     
 -0.431558280293813      -0.151448184194629       -1.27094831380829     
 -0.283744164168423      -0.719648281864496       0.927293845042673     
  5.602238243669940E-002 -1.977571271672027E-002  0.553329360240239     
 -0.101883697215883      -0.216434459912461      -0.121549997533132     
 -0.423190456307055       -1.51107961769240       0.780785908460912     
  0.460896651488501       0.683241379176444       -1.41731509668459     
  0.461197798973156       6.408392882310324E-002  -1.59315633598244     
 -0.982169209529851       0.310217923207334        3.52276959548069     
 -5.301610337221117E-002  0.574966634389854      -0.646474489701978     
  0.469292047012313       0.676700495537808        1.24901082873796     
  0.280082762334693      -0.733507870607636        1.31197881171311     
   1.18855125591605       0.840990849463628      -9.433073027804224E-002
 -0.521504545107548       0.990183373034013      -0.180044151193913     
  0.726981118276897       4.966131163796482E-003  -1.09932254660063     
  0.841912678525966      -0.469898979368369       0.179712715915572     
   2.34530089998672       0.332585970333022      -2.610220662974986E-003
  0.312838596164948        1.34621979076787      -0.835687836420853     
  4.297323591266466E-002  0.436952428787603       4.645826115306859E-002
 -0.609670694762708       -1.19557502023970       4.427724581750753E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.31364215176640        17.2560470795379        20.5006943079859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4297058482443       -16.4065019079966       -5.31401557418380     
**************************************************
     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
--------------------------------------------------
  5.477908938913920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81199157313290       0.159892015268516      -8.370634317913481E-002
  4.976396474630652E-002   7.85540787139757      -4.167474624800850E-002
 -4.120440543205729E-002 -4.487869431450392E-002   7.93100346925503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.36972909515692        3.40808421423680        4.82187821214851     
  0.483477268889390        3.24288923369320        4.39423574696436     
   4.35127058356392        7.04953709333305        4.54379999819799     
   4.48485244346352        3.09025776019844       0.886149971148325     
  0.296860953886189        7.26821762406154        4.71967105801091     
  0.586202427266157        3.27224862627201       0.462053770397271     
   4.45954125015806        7.09952503765311       0.602010362124192     
  0.331507316029180        7.06869640399803       0.540999879147444     
   6.20275957051993        5.18867936574218        6.76125825570761     
   2.29538094849076        5.14648412216200        6.68332974470665     
   6.31283455717589        1.46028268025106        6.50955006291331     
   2.55382011863203        1.35313819292989        6.66316006580674     
   6.37387513386706        5.25787265694184        2.59097547258171     
   2.43483590049958        5.31596103770009        2.68386262627254     
   6.29823474240665        1.37867073748644        2.56763101905481     
   2.50484669294838        1.17732894004233        2.69732728901851     
   5.88128804672401        5.09328519645144        4.78862132998721     
   6.02185530186397        3.25648751255273        7.09408742212189     
   4.21917405240851        5.24418193038244        6.84159047650283     
   2.60874020083438        5.54532596463654        4.62330024677905     
   2.58166535228854        3.26100229613357        6.71332806566147     
  0.329238560482002        4.68976449828843        6.54335547139018     
   6.61990311253007        1.88599792399590        4.60941995064220     
   6.45774268510488        7.07414650808480        6.08668419429701     
   4.35160244684789        1.35643903783927        6.58397592576164     
   2.26094781754955        1.37578509433728        4.68034816832504     
   1.94669322236048        6.92756421307223        6.81031559306061     
  0.456066180278075        1.21347649947135        6.82057713618756     
   6.51639486888997        5.63623571017335       0.625252972257615     
   6.44922484662023        3.35478342085690        2.12602927517332     
   4.34871139969113        4.97399722007288        2.26641150854406     
   2.06307324468459        5.27002706941518       0.674222432162058     
   2.05999065731951        3.15853848240380        2.52192164993265     
  0.401597527938371        5.44510482467513        2.88312880912450     
   6.10868110347129        1.13349919485022       0.663469554033594     
   6.00958201409260        7.18987583224578        2.83855647554712     
   4.35710120643206        1.54303883399521        2.92791763242895     
   2.54596445746393        1.18035580496419       0.637860592571361     
   3.09367686203959        7.17408617118041        2.61496927272380     
  0.443222041836347       0.739695922403873        2.55662721813010     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.805521555849     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.495975920558933      -0.804748214053916       6.430653011123098E-002
  0.732690860891474       0.183207911859942       0.292770378082758     
  0.782370132358459        1.20956062069971       0.872795479574494     
  -1.48498641657628       0.123420315287418      -0.926905436937188     
   1.29540688838589      -7.592165836571423E-002 -0.612461255070892     
  4.840255200743241E-002  -1.06935732412471       0.868935108131274     
 -0.992354549309344       0.136012757173093       0.482241534915264     
   1.41760919939109        1.38288996331387       0.594332129131849     
  0.140099529653795      -0.643235283312791       -2.74847001863733     
  0.172691357092294       0.192191899180666      -4.048395877772692E-002
  1.419224283340583E-003 -0.794251453187811        1.24810415503015     
  -2.42082390382872       -1.03218873126790       0.181922537046987     
  -1.22045278009916       0.746965677863389      -8.577817946060490E-002
 -0.176393917576234      -0.563431609215959       -1.46313841980574     
  0.509644411757635      -0.645368121097512       0.820298848627906     
  -1.58949518983257       0.762871833981823      -0.319748855457529     
  0.489469573768352       -1.10959204091297       -1.54638775678744     
  0.660393164673518       0.712595663152594      -0.575085547523566     
  0.758411886378210       0.996780103585378       0.240297836888758     
 -0.523041667517524       -1.73760438683340      -0.159542008530779     
 -3.732206288290873E-002 -0.504073628682359      -0.335076510091879     
 -0.135132049447514       0.292538061937524      -0.822428409233114     
 -0.948995554589029      -0.760336949510243      -0.366499455971104     
 -0.482813152546461        1.77878710533228        1.46960761275583     
   1.56306559706116       -1.03324966345265      -0.994349696248809     
 -0.394887763185000      -0.245012321532339      -0.137680255120448     
  0.696662895361835        1.51357831798207       -1.26402264966285     
 -0.879402420039531       0.749691251638108      -0.246049339188131     
 -0.245880803800942      -0.305611301153927       0.857551700479060     
   1.50043195866966      -0.205892294473911        1.01442288255302     
  0.168751765362794       0.338200875837502       0.941272734469785     
 -9.610899994957160E-002 -0.426916337835880        1.08949576718197     
  9.712326243504142E-002  0.491701997062126       0.655935995809764     
  0.435417480923931      -0.230215972432372       0.556517269782045     
 -0.100147186244351       -1.10727526380946      -0.136196692527383     
  0.263562289790315       0.273432326405114       0.220791172425726     
  0.967752639853677       0.952409562872036      -0.184866305713667     
  0.790701987543620       0.232128937064798       0.716613205624770     
  -1.31016988020814      -0.329956342083403      -0.517030487287523     
  4.376216659604443E-002  0.548854272309683       0.289242821661489     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8701105911143       -2.11024939504845       -28.5159129789428     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.60994983825984        4.05317204843781        2.89608014057350     
**************************************************
     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
--------------------------------------------------
  5.495439964812055E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72686665563670      -0.100445175227698       0.243507745527214     
  5.059531337905697E-002   7.93710743591367      -0.102922652653957     
 -4.077606959071198E-002 -4.441216280927174E-002   7.84855759949666     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.21576199219850        3.01707908180511        4.83838903613486     
  0.194903617709674        3.46925298964820        4.54761322134541     
   4.40096920317098        6.88622668325581        4.77377335700674     
   4.20521077106457        3.12085683994226       0.680899945767692     
  0.469833624809004        7.34341265541194        4.36016857244301     
  0.319646053254721        3.51964547566374       0.694547198925008     
   4.09750565732744        7.21680224781794        1.10241787693789     
  0.259274178870997        7.34659968699445       0.541977184554524     
   6.20505789880086        5.12287144748972        6.61743029429504     
   2.16544809367205        5.21269618083786        6.61239936887597     
   6.12761416076754        1.16566391439881        6.70036855853858     
   2.13442457917037        1.17193508588710        6.64939943659633     
   6.13911267904267        5.15822128830768        2.73991055203491     
   2.05875986615291        5.05876738139764        2.74200568902321     
   6.17900077298897        1.28468820149876        2.81147636199310     
   2.20558629206660        1.42810030266528        2.82062151185225     
   5.85100672744234        4.78817909072055        4.81213262647137     
   6.23636318363957        3.12780713136746        7.02554904897964     
   4.18208351960731        5.36094284922701        6.83952327763501     
   2.62048482152298        4.88723649692159        4.66098829265163     
   2.30902361474668        3.30790052708874        7.00860446946452     
  0.275211484824557        5.26852298862282        6.13596687656440     
   6.25291394709517        1.72410085434466        4.83366934707626     
   6.30915658284492        7.25080646081845        6.18623605403032     
   4.19978373582747        1.17526152345057        6.48397573820431     
   1.71020220469064        1.53922219840390        4.81029608367631     
   2.09725666016705        7.16454495714723        6.19206617802364     
  0.275339149206606        1.48122444248922        7.06183155293742     
   6.22394632406202        5.58513075482577       0.775220845553848     
   6.03473089059581        3.26452955960151        2.43308558363950     
   4.12634164515349        5.27663041468227        2.51076933654041     
   1.76705403198289        5.43003323430968       0.981080752813024     
   2.31014771795760        3.09832869638930        2.42481282067459     
  0.267470182662364        4.91190473716102        3.02002773851988     
   5.94607922440772       0.628491730137718       0.657554455697361     
   5.91751936831612        7.05952791344211        3.09247387058885     
   4.23067627337089        1.28641007147277        2.94856801612674     
   2.18636647131369       0.949120943993270       0.787997319952374     
   2.21788852390344        7.47853470170949        2.91882678719079     
  0.324591573320801        1.27922618012854        2.48797446064176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.888124464320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.794150186388297       7.721794023965560E-002 -0.456722624360636     
  0.538110310414109       -3.03158683297495        2.64499816271816     
  -1.80514289963415       0.283618138953400       0.675642296573623     
  0.242870289855125       0.415646423263375       0.559574425366198     
 -0.569725454662531       0.292906466751557       0.972200628606294     
 -0.220046517255247       -1.70106772566198      -0.800988208577119     
 -9.039417148714948E-002 -0.573046237951461      -0.602037957546053     
  0.447758529545981        1.26199580726693      -0.858956381421248     
  -1.90202217210516        1.21024642713180        1.96255627181448     
   1.36630618291200       0.327893071591482      -0.739321950826792     
  0.351983217196130       0.411452246959373       0.571099230640382     
  1.466970348110674E-002  0.676678557837569       0.411379395758981     
  -1.85833888009465      -0.125237585690579       0.107078291907344     
   4.61584546888208       0.261386855996795        1.03111245121909     
  -1.15311342305544      -0.426971152535677       0.608527324035215     
 -0.201766459945133       -3.55870835837331      -0.304229463804876     
 -0.304449619479772       0.189963276590493       -1.30811698457446     
  -1.10417964759933       0.907047899526340       0.519700318447325     
 -0.311297404767861      -0.286353819279238       0.537223581793750     
 -0.744530620267832       0.156716914493637       4.278174720184136E-002
  2.705564811415934E-002 -0.236201777207335      -0.198640707740481     
   1.17875019154757      -0.395707133523412        1.00964374701233     
  9.307911733488439E-002 -0.792589608563850       -1.56752343127267     
  0.341988519012209       -1.26745592291191      -0.426775488267767     
  -1.03713041669604       0.348742980721076      -2.537572094045540E-002
  0.951584664956464       0.245043385351763      -0.661835927422133     
 -6.727717444170317E-002  6.066230247732676E-002  0.388237794408532     
  6.141756523426615E-002 -0.810553154097220      -0.694535347436544     
  0.981301981981631      -0.587644072871740       0.221283918875739     
  0.105018325807452      -0.582681803617644      -0.418682823830491     
 -0.251682695945603      -0.235938337932991      -0.370945608649822     
  7.710090728766278E-002  0.521187848105544       -2.29087696807351     
 -0.407364825345677        4.20144855485862      -0.552864176301656     
 -0.904322941459783        2.41040893706250       -1.96096058698901     
 -0.677983782939527        1.07170827503724        2.41086497822189     
   1.91336962277502       0.804455698878699      -0.654422664600054     
 -0.117289824511556       0.319101786125168       3.634404978989414E-002
   1.92253443781291      -0.204767733060601      -0.195244714749033     
  0.479186192993432       -1.98656083657777       0.128397660110486     
  -1.18562032894274       0.341981339172164       0.246866751098236     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.4662300890362        8.46432849843908        4.26820141634101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.68219571530290       -10.1741320676319       -21.4102357477685     
**************************************************
     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
--------------------------------------------------
  5.495439964812055E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81290804215041      -0.170009779965294       0.214703530679080     
  4.985729826512338E-002   7.88520228523800      -2.334054405344899E-002
 -4.065564803942423E-002 -4.428100299922461E-002   7.82537891918312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.18117587354144        2.91715786217513        4.83823383875773     
  0.121154741615710        3.40102592638833        4.72940341120263     
   4.30630716073568        6.71346992880001        4.82935592592623     
   4.22920754550041        3.05570817068084       0.693905623424675     
  0.339477418972730        7.25291026360302        4.46450493633733     
  0.303150208646995        3.35289089888426       0.750260420433568     
   4.16778567757551        7.08944172390613        1.03006124987067     
  0.273559993236998        7.37736360556260       0.495594529918030     
   6.08407299910762        5.22144927376037        6.85509041752510     
   2.24596146498545        5.29139585722193        6.66481140181637     
   6.05099058170101        1.01568594063482        6.76943877728421     
   2.14835939607997        1.32767979462716        6.58877557490995     
   6.04956732708403        5.07407648274066        2.81430962894290     
   2.34932568593135        5.25642753209176        2.86675422866000     
   6.24642684823017        1.18379606062539        2.92685077359167     
   2.31599238193330        1.38783502125603        2.66581365404221     
   5.85321574614552        4.70861258661274        4.67223073954946     
   5.90406950798696        3.27382900994108        7.02690031090326     
   4.18459711633528        5.35769713177823        7.08167121004963     
   2.53516337125152        4.95492728484642        4.81109109517794     
   2.27814163963933        3.21208354820856        6.76695149914581     
  0.184053180861732        5.29655275863836        6.29005264804780     
   6.41550823678403        1.29301457274291        4.79363262500543     
   6.14936608072280        6.96546318892925        6.16914484282296     
   4.22442534199751        1.02173016814668        6.57243123666698     
   2.05016546703432        1.66389118195438        4.59232544123469     
   2.18617549721947        7.29958954601678        6.42013487765340     
  0.218477302182631        1.14881128230208        6.66839244115401     
   6.38446129240865        5.59962642413058       0.886043617168556     
   6.14634577461728        3.13833310725180        2.34303828878349     
   4.24145535815135        5.26215190927018        2.45978777416281     
   1.74544320658337        5.52530401844862       0.497410389698762     
   2.19775822346040        3.29410459650871        2.44017814446654     
  0.128124958232162        5.40282484222053        2.92210128817471     
   5.81272210074946       0.828135728215692        1.03197657431238     
   6.54225811349890        7.16884813684347        3.12157326722194     
   4.24125728610289        1.35746910543463        3.08797891949355     
   2.68103534571138        1.30541569041683       0.810430790052539     
   2.43958747187635        7.00445789283600        2.81227152767576     
  0.404434599839431        1.56512975898785        2.23999025678990     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.312963676821     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.524783787178412       5.296258960815328E-002 -3.313273476511298E-002
  0.793222322615416       0.270967483203750      -0.479489903220855     
 -0.634348410686821        1.33497878488509      -8.225411236744946E-002
  7.645159198167177E-002  0.533876945603800        1.30777873957851     
  0.526522649659970       0.108311760220843       0.913794627996042     
  0.165537683030145       0.832956454695177       7.342987584328874E-002
  2.373170024679107E-002  0.712101098183313       -1.20931847925666     
  0.117409167412589      -0.527257921248798        1.10740825395097     
  0.804879585098858       -1.38513046537925      -0.781592073938060     
 -0.447570491552062      -0.704656669606298       -1.29427037138136     
  0.407468434872118       0.293739955427779      -0.274010184846633     
   1.12977761405653       -1.14534469369059      -3.506574302510230E-003
   2.38682649085105       0.543529875024038      -0.559623837555391     
  -1.47287781670492       -3.08778192737968      -0.848947263100649     
 -0.778666575199554       4.407867352666155E-002  -1.69264151984199     
 -0.324743828685273       0.130887421867713       0.905262152804980     
 -0.754952615644883      -0.158288619853753       0.884152028036956     
   1.00910497574423       -1.22487013031610      -0.480010930604549     
 -0.681276713828327       0.124980625942222      -0.330182434422512     
  0.322171291265466       0.318824084773465       -1.59994437766178     
 -4.504385836025577E-002  0.572060115007467       0.325494743074468     
  0.447574801659540      -0.554413009854672      -0.611216009045521     
  8.837273701457998E-002   1.57978195215632       0.999486020330746     
  0.521840029852863        1.18579176080835        1.04494572174926     
 -0.620302118248789       0.737201392755989      -0.866533158560993     
 -0.960853711387583      -0.384360616848393       0.431001119396941     
  0.146731922981792      -0.584212767836893      -0.175461519199264     
 -0.711533093518817        1.12468837292740       0.437733927425654     
  1.058637249645009E-002 -6.750699812644907E-002  0.133303395506016     
 -8.478202654733402E-002  0.342671774735855       0.592243729795231     
 -0.765433989457810      -0.746548228332325       0.443251557767122     
  0.379478739556300      -0.136372562656798        2.99721182918826     
  0.518261803161662        1.45659890341351       5.092493251727034E-004
   1.94414641046860       -1.68203523442233       0.352734129544437     
  0.948501289987315       0.253544114713921       -1.73319019819345     
  -2.03330739037550       2.236321898787192E-002 -0.469400737955991     
 -5.543416278375469E-003 -0.666616666951854       0.183268000728467     
 -0.830130296779007       -1.36694452504865      -0.654392010794873     
 -0.548595792973483        3.24392897356709       0.599045073753336     
 -0.545227387654070       -1.39292519897794       0.452408528758367     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6077395340677       -3.99415125143672        13.9664625536875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.53504764719284      -0.880138187698189       -8.92282952379234     
**************************************************
     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
--------------------------------------------------
  5.495439964812055E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98553840203526      -0.158886967318427      -6.370952712845224E-002
  4.895964851624182E-002   7.80331434083487       5.052695619288833E-002
 -4.094865633624995E-002 -4.460013950043384E-002   7.88177701046410     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.12999532642388        3.16187965716333        4.52416467943083     
  0.255421287205988        3.25290819816184        4.94800443194791     
   4.09560201589513        7.06222802259652        4.70324915430529     
   4.22716354805256        3.17837672082548       0.871472236132039     
  0.139495363126442        7.16603717825863        4.73765150978292     
  0.209459300757973        3.22025336969068       0.874841312596304     
   4.43606434013124        7.05024336201997       0.587258962722037     
  0.432928846045445        7.26913085102685       0.589658092212316     
   6.38794543887855        5.08913438176769        6.69506613433846     
   2.22349704716524        4.99671527378002        6.73311237214624     
   6.18152910087546        1.18366486276369        6.66494972254207     
   2.16976803788357        1.28365227484627        6.65609061296883     
   6.14661806546178        4.92355467055444        2.80947540284523     
   2.14895384242399        5.07489045417415        2.77263408211518     
   6.26883836534176        1.12073253856536        2.76293034494246     
   2.02481986075883        1.04656281241253        2.73568899048518     
   5.86514572894985        5.05144653955748        4.70897328701380     
   6.36045202980194        3.10362730281013        6.51339894936599     
   4.21500504114221        5.13353282808543        6.86810862292401     
   2.36758621724275        4.42776330798007        4.85258364955034     
   2.33540233334782        3.06339805939093        7.13029363076551     
  0.354141817721166        5.17200714603617        6.33075869379810     
   6.66428021144833        1.06653137169065        4.60182404873011     
   6.35200063800546        6.92150644718843        6.65652010979679     
   4.05534018319886       0.972391836669575        6.39588540445982     
   1.95877783887217        1.60029504594297        4.63668510326066     
   2.15394489987818        7.07235492423367        6.34611785689606     
  0.191980449643394        1.33888203762344        6.88865967081314     
   6.66775948425071        5.02661317106295       0.792861629195543     
   6.43254661328492        3.05891388447059        2.77099106736254     
   4.12641326032952        5.08856394493341        2.24616339294488     
   1.99316034106419        5.54851787642573       0.712709271290671     
   1.89382834459400        3.42414783237327        2.32312307538483     
  0.297862319781408        5.23851049004141        3.20760917761831     
   5.95318490745307        1.26125101533453       0.769092966388983     
   5.95284520639831        7.04538833542543        2.81424128847018     
   4.09213657768795        1.51196158125192        2.83993743938229     
   2.41017025654690       0.505402568532829       0.912658731049792     
   2.37916394319042        7.05181227400165        3.31430614963318     
  0.221586126123192        1.13890597970482        2.48774373277533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.674774157713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.394951872214363      -0.818180424770000        1.38981116824602     
 -0.446735731880011      -5.981604254810684E-002  -1.56146491793688     
  0.846369825628212      -0.361767994366405       0.674063348275723     
 -4.578567729618242E-002 -6.972439785256521E-002 -0.663783594279201     
  0.733690494407962      -0.899168134775126      -0.149806783437669     
 -0.678706344830483       0.684708539290919      -0.340335008579205     
 -0.765026173667544      -0.763340238988159       0.858146659365556     
 -0.265119306882481       -1.25664566525428       0.404379512241198     
  -1.43199089620927       -1.88621170785394      -0.551382422262134     
  0.869639779598129        1.19662759156936       0.177167747427432     
  0.261175106086602      -0.105391276169734      -0.856159639437545     
  0.204449849534341       -2.25111538165753      -0.147962013494745     
   1.26147154830581        2.10258257677799      -0.671276822399067     
  0.274309704112089        2.98552972926556       1.279749848794720E-002
  -1.24291047902737       2.196959753306600E-002  -1.12302058135922     
   2.36392690247085        1.79004643975571       0.928922248090821     
 -0.187314004264850       8.477825347202224E-002 -0.543691246974535     
 -0.766276761618419      -6.755894489185997E-002  0.636487552414284     
  0.249605242666738      -6.261271125662531E-002  0.573154510158257     
  0.377872620872501        1.34807045477246      -0.716494239933213     
 -0.394199954419157       0.369309084517330       0.649606660919999     
  -1.13425100177127       0.152277323368134       0.774454455810791     
 -0.929258872742337       0.462680273306510        1.27201515669167     
 -7.543943452855065E-002   1.61825765838856       0.414616191166336     
   1.77126921191986       0.753497034810312      -5.753318473192124E-004
 -5.965189853773675E-002 -0.218022562508463       0.227452821145388     
 -0.412614638513423       0.193303412356336      -0.241720067779978     
  0.193015565496796       7.079407467357456E-002  0.418958783335228     
 -0.183821330389358      -0.166025022493885      -0.242542482259640     
 -0.274844917946249       0.174718365939827       0.139309924147505     
  0.536093993048645      -0.909894135356659       0.959113991194351     
 -0.125285743427336      -0.480781288455311       0.162183435243654     
   1.17054064192377       -3.61501751873770      -0.392400124639384     
 -0.822135225600825       0.535124916183999       0.346987959455923     
 -0.126832651292066      -1.278410675222209E-002 -0.817043187266070     
  2.304646646821655E-002 -0.409857916805350      -0.312143279968760     
  0.216918379833387      -0.134628395091416       0.161355910680926     
  0.109972593102209        1.71534186161996      -0.914136212987687     
 -0.987070355337221      -0.948477300840223      -0.298464099047108     
 -0.495001368823894      -0.756075267913709      -0.639252857968959     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.4044450457316       -9.87160287725317       -34.4980646972939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3561493463878        9.16651960653639        11.5471802377409     
**************************************************
     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
--------------------------------------------------
  5.495439964812055E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94860477274612      -8.495657526225006E-002 -0.139803754006114     
  4.812383018186394E-002   7.65585358315667       3.224897746383264E-002
 -4.126514206663932E-002 -4.494484697042432E-002   7.94269402648146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30860400863499        3.31169939856735        4.55033244873466     
  0.270431812263215        3.18497665326858        4.72686096753205     
   4.16211121036108        7.20836574339862        4.65720094040557     
   4.15666108173158        3.19155210285437       0.808553852500932     
  0.202973618585913        7.03412401046692        4.73360376041537     
  6.035715429191470E-002   3.19808504679872       0.959666963851025     
   4.52314354221240        6.94799382651885       0.534447102120338     
  0.337942387125940        6.80557993224208       0.768795687258253     
   5.99909743835250        4.91743600114610        6.55578636894337     
   2.16301674029333        4.96878007987457        6.79447453505294     
   6.23146568216497        1.28256960362494        6.64974123145747     
   2.27083735546051        1.14359040182903        6.89183769078585     
   6.11375162382858        5.19206463907247        2.73293100781012     
   2.12890184662234        5.01476280537879        2.86612210640987     
   6.03762632799929        1.19483937907650        2.62676160977821     
   2.26519878822120        1.16456544781105        2.72959130916045     
   5.92632129568289        5.38621777007770        4.63654293243051     
   5.76721002729549        2.91104485350548        6.41930580988238     
   4.07135529220520        4.95538558786766        7.03896646639733     
   2.33853887470781        4.81841977594540        4.96884422873228     
   2.27174145186650        3.05117534440817        6.91741991144397     
  4.104802611551183E-002   4.73916349140226        6.64232484530823     
   6.07455631439072       0.838682815516519        4.56494599950315     
   6.28152700347251        6.70802024223444        7.01946209477618     
   4.12653875775780       0.790515291246166        6.70395729901148     
   1.95251033448579        1.30848871436754        4.79638552550571     
   2.04156835972708        6.89206247878487        6.52700201412339     
  2.045142262259701E-002   1.27286577526900        7.00931917361126     
   6.19249400879359        4.63321271518532       0.845303144126707     
   6.46289188881690        3.15789489735823        3.01477973315574     
   4.04726436558032        4.77441596112283        2.50658274100294     
   1.76481622966612        5.14356227186892       0.786698734716911     
   1.66749250463786        3.27454582875216        2.83535648002962     
  0.112348198740544        5.35171577336409        2.92329298466794     
   5.91980440991578        1.48554348733670       0.754990212199810     
   5.71843052881363        6.97837844459667        2.51463409290046     
   4.07252795099711        1.46546245974659        3.11994669744185     
   2.63486355427743        1.01008881694136       0.951697518316901     
   2.41846408685517        7.04986766050602        3.06018848575975     
  0.143866340793174       0.717870554071853        2.75879283864132     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.459874515051     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.06891897544608      -0.227316199357268       0.761805016993328     
  0.441051209113524      -0.472830536602400        1.11422881914861     
 -0.422240424710511      -0.658894251237502       0.604370041029538     
 -5.943308438640653E-002 -0.295986219588535      -0.994027172473345     
  0.350201243524599       0.307611411724766       0.237106149512207     
  3.915159812784885E-002 -0.341815812799635      -0.343310628790104     
  -1.65574316947386      -0.373149892487365       0.688235638262503     
 -0.650573414363943        1.52331431561589       0.190583055444833     
  0.739228474701596      -0.145428403232867        1.03483406752795     
 -0.953663370299522      -0.749567110679749       7.114028827305088E-002
  -2.29461091318848       -4.14000241018180      -0.306819021113335     
  -1.24266699583165       0.269253476733280      -0.877868101843679     
  0.300472432757351       -1.98850575927151      -0.317249876100055     
 -0.103767805063172        2.81479534773221      -8.473601211638282E-002
   1.44867150643567      -0.290960621549148        1.48895548235475     
  -2.54853707146104       0.672069752070426        1.95550228966005     
 -0.528649592448446      -0.714097424461223       0.720616104985833     
 -9.542337519495211E-002   3.46179115933843      -0.679671691194819     
   1.24397380532790       0.532384492614426      -0.184445081788832     
  0.222052819784483      -2.114532148711168E-002  -2.72338024143612     
  1.249267705607109E-002 -0.592199114115256       0.851648290355157     
 -0.271103768421675       2.009523962483189E-002 -2.195279241606762E-002
   1.27332371977323       0.701683124480248        1.07874273731921     
  0.655624905638799        1.30457853319714      -0.186107935500022     
  0.773089870779987       0.706393489262465      -0.668667472861629     
 -7.075024209725508E-002  0.432899514789947       0.152934730665762     
 -0.579861679722900       8.175635806554778E-002   1.07348217620101     
   2.36372183227418       0.322505094655847       0.436194799577335     
  0.377667612336417       0.608044211828666      -0.788111530278752     
 -0.567022676595626      -0.386351809644200      -1.496348276386208E-002
  0.185397125534557      -0.163167270626422       0.761406993874309     
   1.12887906539619      -0.735717083404111       0.792858054913832     
  0.683754984391055       -2.65680737183687       -1.14501008852199     
  0.338190090858735       0.557002368771556       0.376794756491354     
  0.271682020291324       0.188910883237579      -4.574305312182583E-002
  6.818695256649283E-003  0.420518969283810      -0.549820950396643     
   1.06473341751334        1.11482219890772       -1.00443542436528     
 -0.276904990211594       0.366751832116744       -2.02785026493642     
 -0.213755942363528       -2.53772141686860      -0.204869040673681     
 -0.310811186106100        1.07163782385701       -1.20660022476207     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.23705297987432        38.6563847324073      -0.421665346780540     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.79301615173843       0.613857313126931        21.4210314937205     
**************************************************
     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
--------------------------------------------------
  5.495439964812055E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86417472057432      -5.103731900475975E-003 -3.354852300216794E-002
  4.877329096389543E-002   7.80243305510146       8.556774014421745E-002
 -4.140778394987329E-002 -4.510020854903273E-002   7.97014966524135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.05570423479925        3.48410695413504        4.94920333422758     
  0.298111123889517        3.13127799102601        4.96116568039459     
   4.23293573536841        7.27449157259219        4.73580617272495     
   3.92218926729987        3.22043642818302       0.624656125741117     
  0.227548992461726        6.94687173125403        4.98030407155734     
   7.78143306174513        3.09982352345515       0.777507442764378     
   4.04285806086965        7.26607812866396       0.967778400218268     
  0.162030513634080        7.06158642440336        1.07216326548718     
   6.14992084327082        5.34883122106393        6.76727721220614     
   2.35101420806008        5.33981119404818        6.73622866304106     
   6.01666437566260        1.39380393839284        6.76290239738138     
   2.07209817093065        1.27311823816548        6.61224043543596     
   6.11746395042537        5.23302375571982        2.84810650420535     
   2.08967943039525        5.04447813032717        2.77316456253279     
   6.10363273875835        1.30706753017336        2.80279005966724     
   2.33778169253847        1.32027881036145        2.66044497737952     
   6.05626811623022        5.31857744050836        4.80240245378977     
   5.51422907848091        3.51481965507157        6.90448031070646     
   4.14649395893019        5.55172912471428        6.90681913528382     
   2.41984833271415        5.53364854598624        4.81047960518986     
   2.28539493115330        3.26222994752250        6.62054174286065     
  0.357600690291419        4.83533061669226        6.64439299179591     
   6.41473229558061       0.953360389359405        4.76829204945231     
   6.25111015363943        7.28047531044666        6.94845748749385     
   4.14146810939103        1.13490525483491        6.40670126499510     
   1.79886811902868        1.05420494976469        4.52981717539411     
   1.76016115811973        7.26007378864864        6.92601377971365     
  0.181972136027718        1.44322962330068        7.02084153894886     
   6.37533632371314        4.93816074443293       0.815404344578100     
   6.43886567955828        3.25864623161830        3.09318039853935     
   4.12469340363897        4.95378481778521        2.54977886955928     
   2.01946882326171        5.13546208461944       0.763250948838113     
   1.95128559390913        3.29562317464711        3.14274486156408     
  0.295296540643199        5.39283378399473        2.92726559211796     
   5.59713170639840        1.46859101225808       0.822475622292590     
   5.86798212357212        7.15971760983839        2.69075011368020     
   4.03421877060022        1.44998666125336        3.31854549083077     
   2.49722436127460        1.41502301379668       0.751634754025348     
   2.36848714399253        7.06997167415052        2.47282866572728     
  0.142142631285772        1.12624260374241        2.32196002339652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.706601191705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.438852806094723      -0.161040433703454       -1.23650912287313     
 -0.573644275478703      -0.209281615747702       -1.14227423291747     
 -5.276607442742113E-002 -0.207210088037040       0.282328719309490     
  0.458622510322359        1.90020558227559       0.814150356434859     
  0.260892628633879       0.562936636582820      -0.197614783982482     
  0.734611221379309       0.863768876777135       0.504237669775868     
  0.582347894690406       -1.05615509251162       -1.11606591212889     
  0.801312213275423      -0.585020702260466       -1.29496723177267     
 -0.681770778003633      -0.682849176028024       0.743317739092364     
  -3.17436652879661      -0.590221322347507       0.938328321270478     
 -0.137325641910751       -1.52533706097358      -7.094590413307165E-002
  0.576414369424428      -0.152939514038685       0.290925759508225     
 -0.101858378795426       -2.00688737118397      -0.650018340286033     
   2.27951839601589        2.39263875246354       -1.08162396483970     
 -0.427386637871671       0.423160880123532       0.455525603480224     
  -2.71639903720436      -0.202006031158445        1.63500418551462     
 -0.520269292235616       0.279589020281541       0.632223615597322     
   1.18208623006616       -2.20864263038471       -1.41769178569881     
  0.905465881031121        1.01381981241738       0.118998176470163     
  0.153807840450273      -0.468357646922161      -9.178276506931188E-002
   1.22021582870587      -0.386856421189778      -0.539069212845525     
  -1.45103392241182       0.982249953456724      -0.637599955460656     
  8.604213795902203E-002  0.820042071455078      -0.206920142054295     
  0.667443119969314      -0.870311959484303       0.546419330215576     
 -0.718940519435978       0.491506540510194      -7.132362887398043E-002
 -0.184527651438289      -1.316111423208054E-002   1.85332063873671     
  0.764181007456787       -1.28647587451419       0.318064324126999     
  -1.16035699118924        1.41560156251387      -0.120425152516868     
  4.058657657977831E-002   1.41844959905156       0.208099880474317     
 -0.288486944960490      -0.426342096842647      -8.768082863699275E-002
  0.598658256332000      -0.159718588162920       0.595109826634893     
 -7.698121946074205E-002 -0.631069112284191       0.270816890159312     
 -1.443840108856668E-002  -1.84190170842770       0.152254823722356     
  -1.86789430190729       0.619612152034239       0.705879300536735     
  0.622686358625829       0.315665852646943       0.230439363458622     
 -5.731200620373202E-002  0.287500364729612      -0.361167524787829     
   1.65147049779780       0.504753977989553      -0.927162724920007     
 -0.164166406021035       0.238838591787268      -0.603149291317060     
  0.126746223589239       0.979164133824997       0.524351126229187     
  0.224220969516451       0.182888909222330       1.828175095558036E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.8177513954866       -22.8364023164116       -40.1446809456919     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1638767834915       -1.80162348725885       0.793048090601013     
**************************************************
     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
--------------------------------------------------
  5.519181650101409E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91543453416712      -0.103326543680245       9.870317063669082E-002
  4.815058234857404E-002   7.75395871978812       0.146996305894556     
 -4.074599668951683E-002 -4.437940824001006E-002   7.84276918239104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.94420550250978        3.41476314944015        4.86060703181152     
   7.82348170558944        2.93256055598511        5.29543063755769     
   3.96319361657908        7.27983950064135        5.01648691641113     
   3.89325203443146        3.39461234390889        1.09274417013990     
  3.641788735658270E-002   7.20332846219722        5.05121304622134     
  2.664146477003347E-002   3.05686955240930        1.19825441018072     
   3.89833335510334        7.40938773014654        1.14781637383109     
  4.214441823300622E-002   7.21385779707289        1.05994592627341     
   5.85064738949793        5.13071915599824        7.20069692353966     
   1.82674609154600        5.12163121292106        7.02691239834456     
   5.75192313714915        1.29882169328113        6.95547513740879     
   1.96266263503073        1.30027260317563        6.92255923436668     
   6.05918672939440        5.12421485315403        3.29687892801851     
   1.82981638513966        5.09610081059480        3.04507104525569     
   5.71693157423152        1.16438352654040        3.13169788616653     
   1.66149946109554        1.33232927233971        2.99613997409928     
   5.59918592149179        5.55684384295346        5.23720913105220     
   5.44390632565110        3.22552600621378        6.88403479412782     
   4.04924639708108        5.52525444445455        7.56277269630570     
   2.39097647482109        5.42609019119529        4.96511931625705     
   2.06564203580465        3.31838691036042        6.74522788037844     
   7.83083272022548        4.93979697739344        6.74754619711405     
   6.25973900692515       0.952230306791318        5.14755895745773     
   6.08874706975774        7.13105674311360        7.45138102889463     
   3.83691983375369        1.19221207384002        6.64616759651916     
   1.59713555481246       0.951589113868064        4.94241943306334     
   1.67405035041307        7.17371009981989        7.02443233109770     
   7.75458478143132        1.59199881661141        7.29564328316203     
   6.25082436327887        4.75783159616252        1.43642405227239     
   6.16596290442301        3.01121565687553        3.69907210744791     
   3.80025570129715        4.59698445423669        2.93814499243301     
   1.60010053126498        5.17951782565061        1.07673792583951     
   1.68731388048349        3.15081800815168        3.43029604635624     
   7.86866724773723        5.23798990008444        3.76209000809337     
   5.62129452410992        1.60866669005151        1.12736909005670     
   5.51710495052618        7.03333930736138        2.98205459600415     
   3.66658460152533        1.35885425421557        3.34198446862338     
   2.27384216407014        1.61857593150337       0.937047413221069     
   1.89145809891165        7.19115121597714        2.62765403611670     
   7.65092319448561       0.948736658017032        2.97787961446562     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.272234901357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.860128592534283      -0.513543312432584        1.48114736065352     
  0.331860118333281        1.22844390190331      -0.119718322546737     
 -0.671629858532138      -0.829603822359861       0.682931846625448     
  0.747622858509482      -0.139214152292105       -1.27001669073927     
 -0.802387531637070       -2.40269999618932       0.973899117057050     
  -1.26960363631351        1.31887728991007       0.199398395226165     
  0.324379636939884      -0.333061915305185       7.484141479271422E-002
 -0.520002118352005      -0.871147059686250      -1.097557243820539E-002
  0.869902707077386       0.554542646311965      -0.648127342528444     
  0.464462941779927        1.50456070140229      -0.714170924284540     
  4.997892370362134E-002  1.983239575385680E-002   1.16750271496905     
 -0.802561100764200       0.939586815043553       -1.32313191744026     
  -1.22036019061990       0.129431747541075      -0.134241727914764     
  0.356344530452311       0.499766262797453        1.14232685441471     
   1.15868309111037       0.747716190082089      -6.525220046956086E-002
   2.03885089036380       -1.02226189927599       0.282674806171888     
 -0.321708762113029      -0.953840979189487      -0.520282077434087     
  0.695226250169109       0.342906182397788      -0.407088631239917     
  -1.44925012708176      -0.709192388035507      -0.125553000662724     
 -0.342602212723128      -8.083222578020843E-002 -2.004203904526627E-002
  0.419048200999762      -0.802071766911502       0.141569606886067     
 -0.195739195489194      -0.197607299394961       0.569040698551780     
  -1.34778298585526       0.162454939810336      -0.600851093838929     
  0.203408039908343      -8.475899337529892E-002  0.349275275249434     
  0.218821801003515      -0.611208584168576      -2.647104763244120E-002
  0.573582902593956        1.49566038897396      -0.103582201867281     
  3.053754922153264E-002 -0.601357159510884        1.35297809043243     
  0.672108722004798      -0.843160414436230       0.193725511852426     
  0.591286256062556      -8.314292205134233E-002 -0.610335169788355     
  -1.10870368793219        1.09121716261895       -1.10900143131518     
  0.728343767951022        1.49398858611615      -0.326573794500578     
 -0.352893130199598       -1.01996216895439       0.717303832921114     
 -0.738828577163171       0.667741811248784      -0.837944868642096     
  0.584889621704730      -0.198910543150829       -1.22036384826895     
 -0.317797370391809      -0.259270446401369       0.844646687518563     
  3.324903505373692E-003 -6.300895974838945E-002 -0.321090218447586     
   1.01467191888725       0.367432540993319      -0.293678864237372     
  -1.03981011974874      -0.183256916290553        1.21881858595465     
  0.441141987645036      -2.736805243736808E-002  0.611422976673808     
  0.866256314686138       0.183857952466553       -1.18830278183817     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.69575081915450        12.8592550471067        4.23015588123809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.53305469862108       -8.54422183025309       -4.91046244060509     
**************************************************
     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
--------------------------------------------------
  5.519181650101409E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86991242376660      -0.210082177374511      -2.381807477056336E-002
  4.893956951651030E-002   7.99932278148893       0.294036134847077     
 -4.010957389396833E-002 -4.368623420141703E-002   7.72027083908825     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.24404293207047        3.41595631244638        5.83724959026249     
   7.02924471663236        3.22193239483331        5.89096242263766     
   3.02210330128815        7.40919427424920        5.73562839232189     
   3.23958548597994        3.24132469356176        1.94378130837700     
   7.05547026140929        7.13201025486890        6.07500498749447     
   7.07154666863224        3.09272783958459        1.99054415228286     
   2.97576584590287        6.90187596250320        2.12027051402551     
   6.95488957759745        7.17833606131205        2.15251027538513     
   5.16284535535956        5.42663937449423       0.221533163428087     
   1.11017579167409        5.40836747441199        7.79824502113012     
   4.89111234514702        1.20479194794208        7.60632613277486     
   1.18104880164181        1.48449604350801       0.155272307713647     
   5.18936453494799        5.23135185709493        4.01166718580960     
   1.04851425076947        5.32576266919149        4.03602280330183     
   5.13426839184236        1.27174953608365        3.79086052823679     
   1.07691610501869        1.25950859228613        3.80850300838353     
   4.99387364316714        5.31063195997187        5.85295784539956     
   4.97375865349040        3.28551404121505        7.53930691332164     
   3.22064751439572        5.50166600893313       0.361597409525974     
   1.25320574588554        5.90701164797825        5.84280331874815     
   1.10862066247640        3.47222001727799        7.46258327887763     
   7.10269538858893        5.46566118064620        7.46722532097233     
   4.97874847971293       0.943331021055231        5.65342006930848     
   4.94686846113058        7.18964599861676       0.590658659333906     
   3.05167281647145        1.47271702399773        7.59447062520183     
  0.922274721212698       0.863513604587313        5.92295192977952     
  0.982719188870771        7.39096000514357       0.735764945924662     
   6.92085608358291        1.43775874096285        7.68120215420972     
   5.38389470055745        5.00301105385099        2.07430244954748     
   5.11877065576008        3.18540102920734        4.19292887397841     
   3.21615459831350        5.21797563702996        3.79839207302672     
   1.46999720205888        4.90716034695866        1.85892715129230     
  0.980035637217557        3.43754413748580        4.46515503828281     
   7.06418039949183        5.19482009315060        4.04342615398448     
   5.30258887335934        1.54697909778170        1.96368794064344     
   5.11840497278011        7.15667561470176        3.86247250925620     
   3.09476622616327        1.43611187783345        3.88263562288789     
   1.10653828758752        1.86369007573921        2.04310023118137     
   1.19243881203470        7.28299392363078        3.72661098462912     
   7.13436305184433       0.818355407614839        3.73113466453594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.095788044295     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.591477767051772       1.255308179251692E-002 -0.418155628270425     
 -0.171568224500532      -0.309900091118184       0.451652442089093     
  0.667348066245168       0.294854350004688       0.220725834311696     
  0.112106998346223       0.574536993981340       0.304097465144101     
 -0.276689074007945        1.66418882441493       -1.38491324117925     
  5.084531427859908E-002  0.443390032912238      -0.177696187681992     
  0.356668396333996        1.13455641351868       0.301630347408281     
 -2.747243024535508E-002  0.227633966225943       0.404975568301645     
 -0.975431934627795       -1.72795051402060       -1.86536277862947     
   1.52912274705017      -0.344724531256368       9.486849358683619E-002
   1.55097439543748       0.688348051979677        1.00952715640692     
 -0.833573248531965      -0.694199903672353       -2.09043677703483     
 -0.493114291053038      -0.537964540807138      -0.557599553782767     
  0.985615418575810       0.174761761595313       -1.22947554001668     
 -0.391185114148589       -1.30580734230785       0.913614747278607     
  0.800228548846942       0.646313788817611        1.78142964767885     
 -0.470238748792244       0.498747386755082        1.50848772884219     
 -3.668720071064684E-002 -0.422510478610227       0.429940296961173     
 -0.166111913817597       -1.20937045786052       -1.64735597819546     
  4.172879291647844E-002 -0.717217694324668        1.18527165198537     
  6.681372994038749E-002 -0.150744578900838      -0.240211992332651     
 -0.927621431495315       -2.02467902754719        1.45342779468038     
  0.132148017939936      -0.351866141626628        1.44023288491674     
   1.14563668124657        2.59879753258748      -0.439037669560074     
 -0.760021220594559      -0.555128990286772       0.756631264885643     
   1.11505124014706       0.525268992646876      -0.970612694564431     
  0.577127115585794       0.296228851346186      -0.307258109732651     
  0.447979770381233      -0.745769002114372       0.369916190489185     
  0.223437863850169      -0.271800095921918      -0.638802726327781     
  0.555480404284927       0.220346436153051      -0.286941184407674     
 -0.634183494290846      -0.537420649125705       0.725166770983956     
  -2.00899670571774      -3.564132592451302E-002   2.47638393764507     
  0.251412806634013      -0.938971841164979      -0.516775573541844     
  0.423820339795151       0.257247103225367      -5.488912309341019E-002
 -0.922149675529683      -3.427961040795620E-002  -1.14209546840498     
 -0.491457624013149        1.16821559642255      -0.275532796616948     
 -0.419048168314098       5.270586370237912E-002 -0.157210580011357     
  0.471926724857959       0.125710971006691       -1.14472185942498     
  0.450771015932925       0.295835136731133      -0.301226690492166     
  -1.35908938008925        1.02066092501763       3.539029382706468E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3089640568584       -33.1303761172816        13.0390087760381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.2615124584603       -28.8631075313644        1.64493527220631     
**************************************************
     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
--------------------------------------------------
  5.519181650101409E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83823661302508      -0.186658262566233      -3.155241855069907E-002
  4.927699635308241E-002   7.99205161779912       0.219750203374015     
 -4.027789106538712E-002 -4.386956059100461E-002   7.75266844453855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16778308163148        3.48608154081982        5.81357536984619     
   7.02619513348878        3.21929727206318        5.92532843925949     
   3.06084519332919        7.41210016887117        5.72801713282042     
   3.26216691598826        3.23353758802781        1.92273967482813     
   7.00837129186546        7.16792819784161        6.04513221160884     
   7.03818616083243        3.14598713672444        1.99091732332170     
   2.90708577050404        6.90421993529187        2.06036142277204     
   6.93916444928045        7.19591147129139        2.11778814388957     
   5.11692861066804        5.34503589984826        7.80841041563638     
   1.20635309839329        5.26902255622059        7.80508202784503     
   4.93804197262755        1.28734494556374        7.62010219327444     
   1.07162549070078        1.46650107962470       8.163663936868930E-002
   5.15608303828441        5.22012234612650        3.92850800556928     
   1.08908778914117        5.49955277945756        4.06707971429429     
   5.14921502863033        1.22059478509432        3.84318501143175     
   1.13802644596633        1.34498623057957        3.94456876399419     
   4.89726465373248        5.53119650133314        6.05050173065020     
   4.87613980320322        3.18742353154453        7.54184143478423     
   3.15966575470276        5.24000794413851       0.180839909688926     
   1.26303444620866        5.74653778103236        5.99746874901403     
   1.18515679848153        3.42699597786437        7.41130596825742     
   7.06446944999759        5.30630406060889        7.54516816143604     
   5.01058465146272       0.785301071114891        5.91110309848954     
   5.17155008943878        7.36049172646615       0.565895313293547     
   2.91802426386996        1.29027254813175        7.62745338932013     
  0.964840886127235       0.945223414302418        5.67665308566418     
   1.07468766576128        7.49819161438293       0.899476608859278     
   6.94889731477406        1.64666442366139        7.69667476803663     
   5.29994707621126        4.89391554010436        1.97664628372776     
   5.09866709933686        3.30008757327783        4.20087934254275     
   3.12984569709295        5.22506197099263        3.91847027610438     
   1.25920537032808        5.03831009765089        1.98320831319430     
   1.03929274561561        3.51618001906784        4.26433812349617     
   7.04311326212606        5.23111277254555        4.12849795722356     
   5.01104094297868        1.55150428888653        1.93272304408481     
   5.14691132361304        7.24961903698946        3.77246876444275     
   3.07783397879080        1.60995445361627        4.07526707456699     
   1.26644008867024        1.91268286331148        2.00964102033428     
   1.24815860266617        7.35457713062972        3.65019665652354     
   6.95217020578670       0.988816987179955        3.89781762898946     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.111087687328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.851309899624398      -8.889867834242408E-002 -1.754515616401693E-002
  0.361849784086243       0.284081361142679      -0.551009445917704     
  0.560854899978806       0.344438981430789       0.512757423343529     
 -0.542057295262256       7.881397752717491E-002  0.105177956266077     
 -0.475039805495028       6.288192179071106E-002 -0.304707809412623     
  0.499441839139943       0.265821515410465       0.408879887761609     
   1.55605058994185       0.860843920582964      -0.705993881763749     
 -1.791377897980275E-002 -0.162129209183865       0.209921393612246     
 -0.832987626907944      -0.837193203368408        1.72228063559598     
 -0.914043541103148       0.693574364502863        1.27654436020585     
 -0.516972622070537      -0.234090349135177        2.87015039822772     
   1.39511216404873       0.160980471061321      -0.209652175094837     
 -0.420941826861684       0.786804266515749       0.921923323977322     
  0.540553461104440       -2.57865609047053      -0.698458527867458     
  -1.91487024014848       0.338372827430085       0.386523257073899     
 -0.112891271758694        1.61480035561023       -1.93725977105202     
  5.454700582840761E-002  0.394614216211581       -2.62230160136242     
  0.148405133472711       0.863414111954798      -0.233870741846423     
  0.551565416062249       0.662242742058960       0.312146286669157     
  0.199187180298619       0.893194182952905       -1.05260050045676     
 -0.245471303263624      -0.704698326167352      -0.227321752421312     
  4.951369977845264E-002 -0.615030665762558       0.501230966077692     
  0.391006373344971      -0.146476498807833       -2.54293888983867     
  0.117115041488859      -0.688797809447293      -0.382406341865401     
  0.535735282923576      -0.261884036933755      -0.250799596577315     
  0.123737785990992      -0.535429417929701        2.59050423374472     
 -0.772781980171611       0.130113193855409       -2.05780999705080     
  0.305171074639144       -1.37605505137727       0.559697231213049     
  0.132600668130457       0.279356592278123       0.104953227339930     
  0.730238687903957      -0.584234174711288       7.674010348389615E-002
  0.374197775720917       0.451402564774712      -6.908908462140595E-002
 -0.797241581713457      -0.195540852831932       0.455403982234515     
 -0.514243544772102       -1.09073544296964       0.692348343858438     
 -0.120454291393805       0.853102743933442      -0.132987729051983     
  0.625949537700860       0.358510458218263       0.196624019072118     
 -0.949003490691150      -0.547864118347982       0.170335681129680     
  0.382538937114689      -0.884740202708090      -0.116850070588596     
  -1.02481900050550      -0.387818589039312      -0.188842710892474     
  9.210176528227811E-002  0.909589045375327       0.954935204448416     
   1.28528368734373       0.634729557457326      -0.703120821850799     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.7421131603169       -34.1813927384479        18.8516861804705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1518718515476       -23.2450806932703        2.52085703005452     
**************************************************
     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
--------------------------------------------------
  5.519181650101409E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76989630415873      -0.114032433753252      -3.419855069474884E-002
  5.012785303047439E-002   7.94504219483619      -2.623559913823084E-003
 -4.076727800617203E-002 -4.440258725857602E-002   7.84686539956108     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.96807509619759        3.61888984266067        5.77977418912369     
   7.02231816935739        3.23578666380310        5.93382205712698     
   3.17126644775219        7.44344335332763        5.75363675171971     
   3.24618130631085        3.19825869464575        1.87882111237027     
   6.92056409082232        7.26289448458117        5.95744737628652     
   7.04178890850452        3.27713668655309        2.00573409961055     
   2.88168787806625        7.01709750486617        1.86383932698459     
   6.92648121251517        7.19540733951467        2.08152481508905     
   5.06067104554903        5.11949469006281        7.72969470726069     
   1.12430281559578        5.15739306251353       0.100421170070661     
   5.05191768620320        1.35819590787527       0.113274065038633     
   1.13071557051631        1.29021489221123        7.82093252256926     
   5.01759618407959        5.34468643335100        3.91353552145194     
   1.14327024194516        5.39632812625005        4.08159271588477     
   4.93110463486087        1.29528652217594        3.99987599175514     
   1.20847079575177        1.65387861329346        3.91611328925470     
   4.94401116677100        5.67111844839684        5.83314938576607     
   4.83584095335510        3.26740561327406        7.22171993651041     
   3.09478288006936        5.26729649114372       0.263300478288650     
   1.31485020327086        5.62294161511053        5.98607743321664     
   1.32934015036960        3.27731767439420        7.39369381089107     
   7.03109198921497        4.71090385193730      -2.225219486150125E-002
   5.30908268085367       0.979373770367269        5.87342943569261     
   5.53442154526945        7.05472883662982       0.140269094638707     
   3.28673569261506       0.836615019991562        7.73796666821341     
  0.846750275881336        1.04552825799923        5.97850541819947     
  0.818930499556173        7.13389546827809       0.263576442215043     
   6.86172515967666        1.57091063186746       0.279015853495782     
   5.03082810851825        4.97625755038929        1.98910671594148     
   5.24214034635335        3.39139903728913        4.26673394617773     
   3.05020652822681        5.30654290024347        3.69739892249046     
  0.771740178174760        5.39671053534294        2.01739730428322     
   1.04850435469907        3.58737177919749        4.36754073444497     
   6.97567190410737        5.73116884723654        4.22748126209543     
   4.90239257015470        1.71476285667504        2.10046453524401     
   4.65752279662551        7.29523066974107        3.36120479009599     
   3.07759693947890        1.56328873138888        4.29857483720281     
   1.24775280523550        1.92557170982724        1.94637056217532     
   1.50881677816452        7.52499284388884        3.79447541602845     
   7.05187119581555        1.43737043292895        3.66122354486343     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.720456741590     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42871936109480       0.328329393276794       3.832788901027426E-003
 -0.919198400868359      -0.937299850748345      -0.342647712771891     
 -0.574208815840439      -0.487573319768877      -0.606924992395978     
 -0.115638073890774        1.47000980500475      -0.186379787050579     
  0.974363091913402      -0.523573835722147        1.27691333132654     
 -0.865165043332882       5.268438591529413E-002  0.731500488410863     
  0.175300095955972       0.162620524298559       6.987694666892526E-002
  9.821459784479410E-002  4.211062736695118E-002 -0.349316593030090     
 -0.284153048243720       0.272584184928721        1.57465525289125     
 -1.548540736385096E-002   2.07655516706226       -1.27574456731900     
   1.03545565975213      -0.662550513516857       -1.78481066598419     
 -0.585216338470072      -0.166291634218995       0.716421105163251     
 -0.134997855379521      -2.952878144479110E-003 -0.115623979015502     
  9.204254657821749E-002   2.70671177003087       -1.40285576213235     
   1.10202937402783        1.45505409797580      -0.795602963064186     
 -0.993356911232166       -2.07144381513557       0.991703023970179     
 -0.952491626932385       1.230051157766427E-002  1.408474029192915E-002
 -0.327227597708861      -0.537796715192158        1.71066066793476     
 -8.675361951274033E-002  0.105338548087609      -0.318456409761753     
  0.418519344509387       4.124920188901877E-002 -0.131986717568888     
  0.283966618434143       -1.20057549706761       0.739028394602713     
 -0.407007558954780       0.449430285905869      -0.615804860283327     
 -0.594603849390264      -5.320698727237282E-002  8.313047262911957E-002
 -0.251004695971312       0.962072563031339       0.769308793259567     
  -2.90091484002188       0.466247157613631       0.395777802926869     
  0.694477701895089       0.843372395472140      -4.201507504592979E-002
  0.437802075887419        1.91396417705985       8.801639663100219E-002
   1.75391836473877       7.621271669382154E-002 -0.228642773182491     
  0.937413638974362      -0.409282309880280      -0.704274833887916     
 -0.368048843240651      -0.269375153492700      -0.208946648540763     
 -0.277067241046716       -1.25930776379664       0.518912153801372     
  0.471058221312117       -1.01574527001364        1.39166280456214     
 -0.571252127614351       -2.17481432772196      -0.821160177310221     
  6.987272000471433E-002  -1.07047743588989       -1.16887424657399     
 -7.287121828669260E-002 -7.071171929695189E-002 -0.879483785313481     
   1.34416340102492       0.562093896329184        1.56544622941715     
 -8.037702901436607E-003  0.792252878690184      -0.225353980075656     
  0.771540282208116      -0.557412965036499      -0.285855128757963     
 -0.581397510877806      -0.223944683497660      -0.464741624290599     
 -0.202023030826807       -1.09661438010783       0.313581281770388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.69308231309582       -17.2183087582759       -7.91328529319989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.35977443860257        8.46956074137237        1.33211914109329     
**************************************************
     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
--------------------------------------------------
  5.519181650101409E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64616881829239       0.147089848164528       0.213584759654125     
  5.145868419056402E-002   7.90509650510274      -0.309386340511705     
 -4.155301810563003E-002 -4.525839355809742E-002   7.99810426321260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.94593272352891        3.75366476289919        6.02199949384493     
   6.73694895001917        3.18639322563248        6.15281909621560     
   3.08496560901876        7.61568854681210        5.78336277721837     
   2.89531263321297        3.47351126028277        2.01738862884479     
   7.01395886656965        7.30547340021023        6.33698088970064     
   6.95132809661688        3.57801245645276        2.24687430484784     
   3.24320950521249        7.63670345703053        1.99333587312558     
   6.87454508085469        7.40083131702519        2.09988677710948     
   5.02086514330786        5.70218947053083      -6.148720974528090E-002
   1.16862391098779        5.50495423183520      -9.138985630047536E-002
   4.81977875597945        1.71241193496127       0.362874976487849     
   1.12908176624681        1.56903272584559       0.101336659351271     
   5.01093895026716        5.49803346185948        4.13652650106851     
   1.09712566636723        5.27601890161831        3.96617258729712     
   4.82484372960519        1.38116228878858        4.37484958569059     
   1.13675086019326        1.41069157740178        4.17801561235202     
   4.64447878546160        5.52305654690637        5.96570205725281     
   4.59298419997894        3.62515670724101        7.82515537484080     
   3.06573222485727        5.78696652301274       0.301972762384941     
   1.57650205559148        5.54712628276211        6.00880991408045     
   1.45867655923014        3.56537596433321        7.87636200020861     
   6.89858961245183        5.24768910653204        7.67658468121941     
   4.98255412218907        1.36548470253333        6.25186283705249     
   5.34527363575737        7.61986375556230       0.137857226998693     
   2.99600779670533        1.51545123480097       3.617773630642686E-002
   1.00417749293257        1.28597864265276        6.13095809581615     
  0.850774189735077        7.54524851615819      -0.108519038317381     
   6.71124432353396        2.07644502109210       0.457543112901863     
   5.18468995377234        5.53965191622268        2.08620319294395     
   5.21797162916831        3.32257362844586        4.15436300290193     
   3.10891574773337        5.04944498181081        3.61106860985802     
  0.709188644866762        5.32835077788156        1.97269411841834     
   1.05597090871924        3.38815591558988        4.18066495003139     
   6.84083461715332        5.86004407205975        4.34392305077806     
   4.62664308738119        1.51608522067645        2.18456980352823     
   4.56423641517933        7.47556240131114        3.87954613618064     
   3.06593549771945        1.73043690379246        4.30617297975256     
  0.925636568873415        2.01619566074701        2.24326030583837     
   1.46236630376125        7.34328662508354        3.93191774405804     
   6.79125397205791        1.15757645261092        4.20457605477147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.482179044549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.00073000179072       -1.41961183303004      -3.844249307233928E-002
 -0.452487705006305       0.181975229166927       0.265324463932021     
 -0.399780881064238      -0.424163022693025       0.900360961734476     
   1.14781504703934       0.626920943046826      -0.565032449115791     
 -0.567891805940878       0.997098257928559       -1.78566614760740     
  -2.68746338848371        1.06390252893451       0.433350222600096     
  -1.28906430156938       -1.81141430486290      -0.559365343216587     
  0.118057467713075       0.122531886294583       0.638237891116271     
  -1.10870557060616       -2.36117508382372        1.17298460219983     
  0.659049219102409      -0.226012954723568        1.13340136475232     
   1.23301084967045      -0.201226906437666       -2.43948278878295     
 -0.822089415603832       0.744934130393532      -3.924073373507474E-002
 -0.648054325588980      -0.684270420422941       -1.96256749487970     
   1.00462925966203        1.59422785044522       1.245205452295441E-002
   2.33493120598872        2.45860619032319       -1.59996189800494     
 -0.911775819741267       0.620477329970626      -0.744072822134637     
  2.562848866089897E-002  0.676552928603189       0.780891042829880     
  0.365937896019528      -8.319241477324402E-002  0.650160202246936     
 -5.372635649022611E-002  0.930669214939753       5.971146393385104E-002
 -0.876185758168446       0.967294247302508      -0.931924740120827     
 -0.724881510038341      -0.810013562198752       0.438142453062753     
 -1.702294809337287E-002  0.491153613882240       3.246062387637512E-002
  0.432380260485829      -0.146943154909238       0.854509041670437     
 -0.250771558181361      -0.255993459369164       0.113168688942209     
 -0.485759279042943       -1.14767704759543       0.707524671843693     
 -0.540151330741335      -0.107507113881165       0.363204654333116     
  0.191983988157795      -0.366415673006529        1.09185888824226     
   1.23706110446433      -0.362193599472557      -0.987459727267298     
  0.712177406438746       0.467967287192946      -0.605060542703490     
  0.713170776064041        1.08823943929070       0.700634935181240     
 -0.584863282826363       0.854219106443529        1.25852497364900     
  0.525203289054843       7.519805079704368E-002 -0.411479822365003     
  -1.23970421315829       0.867156593002802       0.861741017583950     
  0.356371106000211      -0.290952455381502       0.495383126605737     
 -9.235445521027787E-002  0.561421977742244        1.11204440336210     
  0.584944814836954       -1.53232915488961       0.177420425471918     
  -2.40062352558588      -0.203113079943662       0.259326885571886     
   2.58600176250813       -2.81152672318774       -1.44810126864973     
  0.346126974101833      -0.118063747380366      -0.764241594291579     
  0.576361453821993      -2.547463516705582E-002  0.377533244205025     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.9291945595165       -10.7747022403291       -20.2298282088897     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.7290554525537        26.9624383491655       -11.6421168613636     
**************************************************
     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
--------------------------------------------------
  5.609548710930585E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01392989965240       8.594193513118201E-003  0.349984415564187     
  4.846045106036852E-002   7.79415769326713       0.136083038014154     
 -4.120679165357279E-002 -4.488129331979530E-002   7.93146276782192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.26382255683096        3.90469572681037        7.19284766128472     
   7.12445373693126        3.83289925143581        7.08861433952950     
   3.11147844287141       5.150642852234426E-002   7.23492715518376     
   3.20416787663451        4.01409476434119        3.12544744675904     
   7.06106906495637       3.864240644050419E-002   6.80627102766128     
   7.17017653326635        3.71575210048878        2.77166768381849     
   3.25242648210845       0.300778164985867        3.17397329824424     
   7.43799175611927        7.62376580713039        3.12492177323622     
   5.27558591047664        5.91653530815917        1.13809000962960     
   1.29218286128911        5.86332330378678       0.834693058231137     
   5.22798252957974        1.87970252777243        1.17721465039828     
   1.30868412368347        1.92650959557946       0.815191009131461     
   5.03554345451665        5.82334270765618        5.11467493655130     
   1.08423345461999        5.91860242417036        5.03521283584867     
   5.26552614766105        2.09566194495839        5.00921473169185     
   1.18502962199673        1.97266504911992        4.89076840482131     
   4.65482844528471        6.17612219997491        7.15739785365424     
   5.40471641108175        4.02365051349367       0.818364034716217     
   3.15943746335156        5.62188132608601        1.36694319568072     
   1.49017068175137        6.06952370080266        6.85867322336980     
  0.918659871752659        3.92113273031640       0.654808330620602     
   7.05328493499501        5.92342775767611       0.779660870305890     
   5.40266740465915        1.79777151200148        7.11891117999281     
   4.79008562816411       0.130346044328081        1.22899012325175     
   3.31554301008263        2.25088624028005       0.923265057010132     
   1.00472377274482        1.71647388071118        6.90037441596215     
   1.50070624305404        7.72934025202690        1.27663782451505     
   7.25322176835800        1.53224490848056        1.24376431268599     
   5.49224299050836        5.42411862814690        3.17129379026167     
   4.83967627932084        3.91944946832595        5.24938969121915     
   2.98126294782252        5.99534558806768        4.62238066389065     
  0.735097633350064        5.65039069121332        3.19746490697055     
   1.75572331393309        3.70085575120542        5.37601272242348     
   7.07483583382026        5.61064963140157        5.66723393732911     
   4.79580285891332        2.29412942412591        3.16001630237211     
   5.57590776131774       0.203699959030233        4.80623150694358     
   3.19485101462951        1.48553987135601        5.15782578825360     
   1.47217210261291        2.26536820357426        2.77937118699136     
  0.821785035331606       0.135434842630802        4.70792673457189     
   7.15122483611003        2.42540182918563        4.99658558881190     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.711282795331     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.084088787634404E-002  0.363493263549202      -0.275231278967047     
  0.518092806639638      -0.387632422773854      -0.169949643228733     
  0.450454825285638       0.829214247744241      -0.987473537298868     
 -0.547524156416618       0.607067356042347       0.419147776278339     
 -0.267804602400896      -7.839144016843402E-002  0.799912580929012     
  3.285124450774286E-002  0.489993843481298       0.996662738069011     
 -0.630116627195965      -0.622523272584487      -0.196604885133644     
 -0.404759133313051      -0.253097116475073       0.265516617895123     
  -1.94993569178978      -0.494777918377205       0.358466645846803     
 -0.562862222463316      -0.562688492043515       0.372125520306920     
 -9.533311366805991E-002   2.18315450749396      -0.962547655928481     
  -1.05608063428344       0.397461122884972        1.13844315122471     
  0.597349440158696       0.358037872656039       0.139608212703449     
  0.797622453465703       -1.02954305978229      -0.225033306400930     
  -1.20914811537464       -1.13937773975654       0.826159500726049     
  0.600801512100298       0.861589410912245       0.761144151267277     
  0.792367183969452      -0.570469123150505      -0.944898523355605     
  0.233074125502198       -1.27849623425613       0.361804395797846     
 -2.431810796400234E-002 -5.100537858648242E-002 -0.475371938229687     
 -0.227733665801003       0.181104179398246        1.38427854582253     
  0.218319396070288       0.162314204228621      -1.298551382969083E-002
   2.01393906119936        1.30324139802256       0.445057217561966     
  0.135435572066731       0.176437148761078      -0.384398008163630     
  0.316295867840372       -1.86182755109811       0.670061717439985     
 -0.805348268764870      -0.186634942262727      -0.440517557002571     
 -0.352415920543869      -0.587892872929508      -0.407065063594983     
  7.433644325393945E-002  0.388229903527091       9.256547993619778E-002
 -0.310766051553538       0.430156525864029       0.950488822612473     
  0.133719941677133       0.906214559037177      -0.271148846061817     
 -8.651685742586858E-002  0.355983262521781       0.808299451266572     
   2.00969389968491       0.761800058720909      -5.004918211095394E-002
 -0.259325243032927      -0.389370235083646       -1.59785696679004     
  -1.13005606235764        1.19161085344558       -1.00563399447197     
 -5.436803529911519E-002  0.861974565584410      -0.177703606281962     
   1.29264536116624      -0.551477668215823       -1.35996792804590     
 -6.037713521198469E-002  -1.24313742303060      -0.453558647150896     
 -0.205035367601220       0.301481117880703       0.279715175327807     
 -0.596250796561587      -0.530124074114077       0.728930040891115     
 -0.673988642347081       -1.35700780345848       -1.04708806506120     
   1.37549479236686       4.259909326550572E-002 -0.356577440609998     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.1229183795550       -11.3688124083901       -44.8300574151820     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.35680274252032       -6.22406791699236       -38.5833328664327     
**************************************************
     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
--------------------------------------------------
  5.609548710930585E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04927655733778      -5.797480942509372E-002  0.154603804948527     
  4.773298961250125E-002   7.75943128200886       0.234620504919753     
 -4.072754766440926E-002 -4.435931407346276E-002   7.83921812310770     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.77822626783129        6.41159786311692        7.04088632491505     
   7.91672758828307        6.28179201421421        6.92791021682401     
   3.68216170561152        2.68332588578424        6.85291879842588     
   3.89621399976259        6.65312895839312        2.99598217407519     
   7.73042417335802        2.48545891665481        6.98556481524271     
   8.01707410529977        6.28782278617658        2.92220967329618     
   3.87682686659099        2.82623009282023        2.94652115746846     
   7.86871569412695        2.40572308880520        3.00710553549978     
   5.79816159469650       0.707428848165528       0.789234132217968     
   1.70174067144293       0.839730354243900       0.879802828289946     
   5.77972856376537        4.52809510676526       0.924524722071719     
   1.70316125111884        4.60128205764905       0.980832808501127     
   5.67356064225431       0.805746287089073        4.99352556357072     
   1.66472114051267       0.745124019494656        4.63873764346180     
   5.88475001362074        4.50876766527643        4.85125394457903     
   1.78868103100189        4.68665691803052        4.89910175186414     
   6.18813595290101       0.420783978121812        6.66443525226559     
   5.82225085681506        6.44928197815900        1.31347616511704     
   3.80273273655913       0.642638587461876       0.390421913468017     
   1.17154285810573       0.776265005314903        6.65181339231319     
   1.63736655844642        6.63341166819073       0.741585792404954     
   7.69578080017107       0.700155599107054        1.23819821301540     
   5.72314610706215        4.88481995577291        6.87532631746236     
   5.64386967783190        2.72936672012873       0.452129021117877     
   3.71916699125478        4.69220811449338        1.14629003578083     
   2.05437720108111        4.76263583703330        6.83575242162377     
   1.57486552335530        2.70417475845026       0.790699416209528     
   7.76257262346769        4.51492787639204       0.827566091209496     
   5.26265386143906        1.06571480201151        2.73218761325460     
   5.87561664005253        6.41994292660993        4.38896965917629     
   3.61050123577871       0.240496537873761        5.04246930281094     
   2.18445672728162       0.815177410322908        2.71975070558790     
   1.39891650374598        6.56911032118876        4.84907165998497     
   7.72547623721872       0.832037253384282        4.51377475803899     
   5.98111640503741        4.25042349068951        2.99267274487225     
   5.46512353019493        2.57659139976590        5.10907542180593     
   3.74214359755892        4.69484158909199        4.47232120027183     
   1.40210832240323        4.48134653795099        2.90997031325241     
   2.15613531692481        2.64577885588129        4.89148082475038     
   7.76539945474959        4.23045041155620        5.36737853076589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.590114867082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.472325626201881       0.672297931636655      -0.211690508732971     
 -0.607614317812116       0.843997892314741      -0.125069177230906     
 -0.775449793639979      -0.158484626531395      -0.492911865203380     
   1.07182802975354       0.385087503007339       0.409668344209173     
 -3.554717197744034E-003 -9.664499985313997E-002 -0.412407252265049     
  -2.12412680741542       0.611289970066441       0.177727884621659     
 -0.718538622491561      -3.702456709761665E-002  0.207595554632634     
 -0.664055216421498        1.16067543406004      -0.577889354604779     
  -1.07749174151062      -0.543498414173854       0.885043400938662     
 -0.286814054104439       -1.12804779353274       -2.26077067445361     
  0.344062227026538        1.35946444071962       0.754049419486397     
  0.799301635778950       0.480748035424215      -0.994142291398579     
 -0.334874346929688       -2.76013582929807       -3.03219449624624     
  0.809160621543187      -0.272073662498500        1.82442611552563     
 -0.732451971152078       0.793361318849985       0.987103479906273     
 -0.201771563227498       -1.43567182712343      -0.693827389801909     
  3.789689382421765E-002 -0.373245079681784        1.62736572992629     
  0.129689261309616       0.620652229375210      -4.100714090745713E-002
 -0.185291300014784       0.449046300761484       8.815622926421267E-002
  0.584747984506112      -0.184453393087246      -0.163498055495879     
  0.178051755612513      -0.382405302406725        1.71172155960638     
  0.467091432094165       0.311879226949610       0.505614076962104     
 -0.928161991669072       0.347126589518241      -0.776655831032349     
  0.338650397434760       -1.38357809021396       0.685914061332411     
 -0.364603459342208      -0.393217803780066       0.266994149282172     
 -0.247830055183713      -0.826453536974593      -0.340447108461217     
  0.782072437786632      -6.618055657012920E-002  0.197527948589205     
  0.516665790568260       0.103089005414939      -5.463768314480542E-002
  0.749208900109177      -0.497568427858590       9.134137674006299E-002
  0.778087922980459       0.679883670315686       0.867443056648498     
  0.560108451541669       0.715743403807539       8.504595536860189E-002
 -0.546515461280590      -0.246340976885037       0.388101254900017     
  9.485381857912641E-002 -0.474665300175461      -0.533582501852302     
  0.208206459362316       0.197908852730022       6.994617702543657E-002
  0.668634463988987       -1.07344711263058       -1.11860895717659     
 -0.278846221526313        1.14745476371971       0.258574767250096     
  0.110783190850956       0.743624159930651       0.618013144407116     
  0.174923510616221       0.108987604251939       0.151712539686673     
 -0.563342545828679       0.183761303795761      -0.203707867287925     
  0.771039119473919       0.410205947393748      -0.828789016417867     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.5036282814575       -17.7948741423965       -22.3300314132688     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.31121339993546       -22.4363292901561       -8.10237006233227     
**************************************************
     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
--------------------------------------------------
  5.609548710930585E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94665910902620      -0.124762363186694       2.992925353135787E-002
  4.781587492606064E-002   7.67585691739782       0.116387897521575     
 -4.126215459588698E-002 -4.494159309909881E-002   7.94211899943659     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.64071475773674        6.72911046197348        6.81089661214370     
   6.83133647243070        6.44169724544742        6.93320339315386     
   2.65214905084126        2.86867060498455        6.56348625072656     
   2.85524773881857        6.39459128217942        2.68330046750168     
   6.70949217363695        2.44097053188948        6.69164680959890     
   6.71063746392631        6.45368045824223        2.82072492840222     
   2.90996759658068        2.66985589589502        2.86471223562708     
   6.84457019859500        2.62035613690460        2.72999716253216     
   4.67879490947571       0.775145011827147       0.616102766738622     
  0.742193754375160        1.04215369401434       0.828340086274861     
   4.62830622752938        4.65776766467716       0.802190224242789     
  0.788750332166015        4.71170707160130       0.705160373129450     
   4.71675544571457       0.588132794897293        4.65131565686864     
  0.748319773246500       0.830738943851262        4.73040694909165     
   4.69851967367092        4.55462551877221        4.82728782943087     
  0.612545449476437        4.84618999489256        4.91740473633975     
   4.74605639779343        1.17368595337258        6.70228008603760     
   4.23853238829837        6.50044287465752       0.622645679469514     
   2.75592927294089        1.31473011323236       0.735935526028065     
  0.701257530757601        1.11819394647494        6.72178820754182     
   1.19409591425340        6.65002839225730       0.674469533906048     
   6.78866431155812       0.409016060122551       0.677483835704688     
   4.71281312644736        4.30033732910438        6.71239135538588     
   5.33668839875377        3.02934559518000       0.976001832147689     
   2.72523890440507        4.28283922078991       0.862734556125751     
  0.864924060407839        4.63324352402976        6.74236208222360     
  0.408086242811455        2.94172572550487        1.04350111815817     
   6.90990824067911        5.21241741622924       0.890674958772762     
   4.72329755077137       0.730756658834663        2.72422570130067     
   5.04603048440305        6.44375970601866        5.21576848646699     
   2.76381851633511       0.448785321637606        4.71785249490519     
  0.620723274785829       0.767818390286659        2.67740896880867     
  0.289742125587823        6.65315249945967        4.90078135245266     
   6.67481304138165       0.983843341352959        4.55914425300868     
   4.87981274782459        4.86958612000084        2.81935868941162     
   4.47578407592215        2.61458112121739        4.42827896009939     
   2.63938042486296        4.94045874149070        4.88493297694031     
  0.762246495482467        5.06277491126532        2.85937210424008     
   1.09525883329340        2.82451686176920        4.59897713336304     
   6.72460298082208        4.30198047045879        5.12097889900502     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.957064080336     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.312813768364464      -0.644237239175422      -0.754883791864305     
 -0.652710550568282      -0.171567640755444      -0.669101553651394     
  0.679720816373329       0.176176000290940       0.291237055391626     
  -1.40312122710263       0.460112388419663       0.691301267300278     
 -0.637223553276416        1.45020919576919       5.680039505894106E-002
   1.02127019555212       0.695553856778460       0.547932385424654     
  -1.07923355003054      -5.852353803588895E-002  -1.04886381246569     
 -0.720686718718869       0.242153304172489        1.47979369158262     
  0.700675145560201        1.07384620608608        1.25507652692565     
   1.07175657520678       -1.67939968451000      -0.915612789884218     
   1.12442565722150      -0.128607724627559      -0.134034808345559     
  0.165157898403150        1.45692526703391        2.18468558836261     
  0.520037232123541        1.22216518248081        1.08736926546900     
 -0.538058394438598       0.395679885219772       -1.08695605512314     
  0.520715422012719       0.672935459333251       0.416316232251611     
   1.82196139775588       -1.96281389065696       -2.12243937331125     
 -0.458328672028436       -1.22645874517613       0.273468034181275     
  0.648220733345426        1.19943278451873      -0.240342783611831     
 -8.030429994550359E-002 -0.119848434788521       1.565735361520694E-002
  0.301592153212515      -0.516376711979674      -1.018251707424099E-002
  0.469538680767184       0.454127011676471      -0.237124832353664     
  -1.49431375002766       0.688333565943653       5.424850008673628E-002
 -0.731378567236962      -0.187802596459434       0.473299305705092     
 -0.321953856396921       -2.58543705097951      -0.214736536476952     
  0.705092565625937       7.565854111278952E-002  0.205732410023022     
 -0.142053308648922       4.170206547366973E-003  0.867645693954587     
  8.022662062670430E-002 -0.970760516166205      -0.932494990726549     
  -1.18793141853392      -0.838471740535853      -0.659483332995142     
 -0.111128464255024      -0.942043793137123       -1.81977205355617     
 -5.141113925377624E-002  0.633496238949654      -0.530217920299196     
 -0.678126056313801       0.145189620057219      -0.196933304202248     
  0.720933161317455       0.161098046501686       0.573784393276101     
  0.325354985326834        1.19289857085176       0.709719339757511     
  5.720063761982384E-002  0.213877984987973       0.791706992648686     
 -0.872893632795510       0.217094545915274       0.318880991861964     
  0.147087242476098       0.498503094453418       0.804027237161658     
  0.921754964134072       0.343982446115691      -0.472547523812213     
 -0.255817036738549      -0.305838874774663      -6.323591211677251E-002
 -0.214767174826743      -0.816550085032755       5.316129512964158E-003
 -0.688774996130917      -0.507275970530176       -1.00420718046038     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.5797957448026        6.74960590412546       -22.6398890442901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.65492171892030       -9.59530427181006       -2.16417148519949     
**************************************************
     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
--------------------------------------------------
  5.609548710930585E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15226200849578       6.881928007022982E-003 -6.578535223908497E-002
  4.776042098914927E-002   7.71860573047106       0.179395321983377     
 -4.042327575979050E-002 -4.402790956324151E-002   7.78065201818309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49190074711525        6.94163539508525        6.98456001611211     
   6.37517930984226        6.88102259727351        6.70445864458749     
   2.15281161562198        3.09384311855115        6.96089975047518     
   2.01869832233618        7.04865263485911        3.00640463532293     
   6.33440016820176        3.05044885549948        6.77790565434503     
   6.32529276464290        6.98782540640126        2.93181195718100     
   2.08410885874654        2.96771192872386        3.06117348306711     
   6.26663338426382        3.17992834628570        2.85927685927491     
   4.10958510695731        1.13015889652325       0.908182178716672     
  4.192859508759960E-002   1.12157168832409        1.06647441298121     
   4.33697289791576        5.01803385165409        1.11900589839952     
  4.059726457401228E-002   4.92401178903450       0.977867260989486     
   4.13109438868266        1.17755890586773        4.93387497444924     
  0.192685740411665        1.11537741520659        4.85119553801891     
   4.14004097223702        4.80836514023821        4.80172172540748     
  0.234354384850521        4.87877548047678        4.93672318150020     
   4.33184098279806        1.44749050969227        6.71564285699844     
   4.76106049125043        7.01917665281115       0.879342796894276     
   2.20734730327505       0.771290192636504       0.888975634753210     
   8.03165277938960        1.05876400227393        6.78473791129831     
   8.15456238831018        6.90406673561115        1.22143617046223     
   6.20721405879383        1.45917163627659       0.956085812218948     
   4.01943392898135        4.61076636093728        6.79463234208156     
   3.83532803622737        2.96523049831293        1.24630326756255     
   2.51972873349756        5.45088278123372        1.23183999329630     
  0.520420938024799        5.05316534743825        6.86817174612237     
  0.534381706716534        3.01701316980461        1.00672176145959     
   6.24881386888722        4.87494639579800       0.694500671852493     
   4.05338157373401       0.858442142313504        2.98855130362756     
   4.64285221135615        6.92390641461768        5.26204380336769     
   2.11351927084516       0.713510308385354        5.10395634722990     
  0.269987910902867        1.28590543402398        2.97652194342899     
   8.05715749301176        6.91932805848280        4.55136557367885     
   6.38244683372774        1.30404041341255        4.78999623617103     
   4.73567537043009        5.18180850463336        3.04115625976832     
   4.11072636241200        3.03624052203798        4.52637275264013     
   2.23848248922887        5.18806099525227        4.37129077733907     
   7.95856200262168        4.71912372906472        2.95168991175523     
  0.563837123990603        3.00876360300875        4.98975138031567     
   6.42783247787024        4.82697064596437        5.31190511549358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.519443225123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.621713995656078E-002  -1.03358708518904       0.348311690119207     
  0.453463592467128       0.371547664311394       0.395464764783222     
  0.359568355719990      -0.138491265799556       0.238062235244516     
  0.613455192161607      -0.490630404454043       7.408767359305518E-002
 -0.578843801761063       -1.22999821105358      -0.260935225699464     
 -0.970846081181266       0.423720599119351       0.416785840334444     
  0.561179321388055       0.754589154723554      -0.733930729268700     
 -0.877355826218564       -1.20738146529718       0.282482884933563     
   1.72932180636629      -1.292361442214832E-002  0.896733801776021     
  0.771382685952341       0.134423599749140       -1.48159558470417     
 -0.343654343351816       0.431605278699726      -0.725627976722420     
  0.818010889840653       0.840113582014825       0.804483206279838     
   1.36954324160983       -1.45011714388958       -1.92199189884044     
  -1.06359175849814      -0.774448357532983        1.49009967935807     
   1.44832628160951        2.49736113055420        1.71128529253363     
 -0.206386559097990        1.44205539618800      -0.515455485443480     
 -0.313016005811522       0.173961390822952        1.34934412426765     
 -0.668644269976639      -0.582603005245532      -0.751557317926497     
 -0.459256934441967       0.490981185572254      -0.720895379670346     
  0.645414594984208      -0.106573560009474       0.160496960352533     
 -0.558080352782103      -0.558856744270342       0.146068294951640     
  0.472830362292201       0.567825570984669        1.12549431832141     
 -0.808629787771779       0.172769381354670       0.102020197319569     
 -7.671395110746343E-002   1.12741712863361       0.258587247248789     
 -0.885207693413681      -0.701647527246373       0.143001060915646     
  0.360473478127640       0.140055940943967       0.454589874707853     
 -0.285503021563062        1.01247099446807      -0.599080817318746     
  0.863544417871467      -0.838469927603149       0.247753432543754     
 -0.495158869293281      -0.249641037736805      -0.372514939129863     
  -1.63100507194588      -0.240052467416531      -0.124295570925476     
  0.412770125393973       0.855548720591225      -0.608643323408216     
 -2.159847294220479E-002 -3.718410685882637E-002 -0.851394243781667     
  0.529725872224906      -0.719010755450709       0.823172068568155     
 -0.687586036424965       0.884851826150806      -0.640522686744828     
  8.860994093006566E-002 -0.353568017685532       -1.15577031171682     
 -0.667347211672580      -0.779046018011096      -0.201643239182570     
 -0.118984391516529      -0.839175481199772       0.813472272922115     
  0.270600342760969       0.165717428990880      -0.631169978087497     
  0.213471428380640       0.302398270989560       0.617363839699180     
 -0.232552375339544      -0.442729261972657      -0.614529126923087     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -64.9654476164665       -6.96645223015144       -18.9559638233463     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.583432250253828       -19.8866295331350        12.3310794705363     
**************************************************
     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
--------------------------------------------------
  5.609548710930585E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18675834374241      -4.807211109869821E-002 -6.605935616185427E-002
  4.770112216117608E-002   7.67352285264460       0.135774883410040     
 -4.057440374777077E-002 -4.419251397152553E-002   7.80974105816329     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.51169407121086        6.90218542210220        6.96611517284750     
   6.44396548717208        6.75133681754448        6.65717303394816     
   2.19899054536295        3.05633494412968        6.96119392812519     
   2.03168852980810        7.03509434230810        2.97897994821257     
   6.36375607917513        2.94058306849794        6.80542566875054     
   6.27324952835822        6.91538699889333        2.93665158052499     
   2.07718812652465        2.86795570598953        3.09070294041671     
   6.21904614110480        3.10741681258196        2.84521952826205     
   4.10864223883413        1.16529205506751        1.05200460615628     
  2.522861356538512E-003   1.11392069813485       0.990295792410258     
   4.28350653368862        4.93707663893966        1.16385993845223     
   8.10785945829151        4.80826000310644       0.951585953803177     
   4.23304928431410        1.11859976065766        4.85894145933023     
  0.129610754366676        1.15393623458851        4.90954555611934     
   4.18329572980089        4.77839163276145        4.86324630732575     
  0.134651148151861        4.97490004760424        4.97882694960418     
   4.20119415933996        1.59854246352218        6.81057687945146     
   4.68412209882807        6.95141323372748       0.843581632159119     
   2.19657680907732       0.752757174425795       0.837008319607671     
   7.98636023021261       0.892661217413597        6.75756423986040     
   8.12066807568411        6.88658739284310        1.13510800343186     
   6.27196830331478        1.61306144383505        1.13626677618569     
   4.01228066972570        4.65967132415729        6.88350056725127     
   3.97091179435747        3.12590928625918        1.25122130188165     
   2.47749320463931        5.49602749095647        1.08011862725580     
  0.644707903865495        5.08175192669066        6.97951241347157     
  0.608045624412613        3.02841969411266       0.957152075960708     
   6.36305063903453        4.78765133595856       0.725990219204213     
   3.97474705610445       0.836027726874425        2.92490983355482     
   4.46656565986244        6.94160146150130        5.22345158180656     
   2.13724277681621       0.771220257585428        5.05345996864456     
  0.170972256036894        1.31426421671694        2.92926970378519     
   8.17280103264542        6.84717930085292        4.56825337795174     
   6.29489390943649        1.42510310076839        4.58649237484882     
   4.57575060379212        5.25442346962114        2.91299073270299     
   4.09085472180154        2.95306353166474        4.54232503152314     
   2.22330726156651        5.08544828298862        4.54760838173240     
   8.02552297790732        4.70713902008807        3.02416160781440     
  0.532726432414812        3.05645259879463        5.10619037136551     
   6.34246269407899        4.86003847378479        5.28581740451997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.355325460929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.918672828255730E-002  -1.22870314256521       4.840620314292403E-002
 -0.347602466385275      -3.423492312051368E-002   1.06792134803485     
  0.425911077126605       0.495621695827038      -0.117530069430295     
  0.140070061607982       -1.70382585904857       4.098892736125239E-002
  -1.01398705241178      -0.401162166650193      -0.267660901853440     
 -0.132182212372679       0.425458878923774      -0.203541417154218     
 -0.328553413520179        1.29381984534471      -0.203541028396622     
 -0.208662298813623      -0.190538385407826       0.921781602650855     
   1.71269167659089       0.293968634028997       -1.58326525667085     
   1.39020730441616       0.921176369796299       7.001736150675476E-003
 -0.512454049987231        2.05420046113636       -2.86574705850562     
   3.85422219149273        1.89054982223721       0.437195328222301     
 -0.199247065824563       3.459427090348511E-002  5.351421329320540E-002
 -0.330921645654354      -0.652555055256181      -0.121967138442609     
  0.228836331800140        1.41994404073563       0.665274524303416     
   1.59105679178456      -0.118430611384247      -1.797082861476227E-002
  0.582593115716351      -0.713089716617083       0.196555193781974     
  0.486935542549097       0.265035390803829      -0.511632411583428     
 -0.455640204053038        1.00163140141149       0.107030868007376     
  4.100974903276484E-002  0.624830309791205      -0.118460568938098     
 -0.981491817852134       -1.05794030763214       0.647856512587523     
 -0.321970476117300      -0.642568511240452      -0.406093899646089     
 -0.160414325708722       4.873278375094942E-002 -0.836798146687823     
 -0.564225005004146       -1.39636347826038       0.744388476376509     
 -0.709948719922101      -0.898348447278027        1.39591387572684     
  -1.37669924929172       1.586041819805693E-002 -0.779130728301236     
 -0.868496743745352       0.198704645527175      -0.308358373726352     
  -1.55467586203233      -0.969544330679327      -0.197449330397757     
 -0.119652957506546      -0.116888376837787       0.362382228158954     
  0.373170807844652      -0.780632061718733       0.263343827290199     
 -0.243107421329586        1.04190747007330      -0.683804102559254     
  0.695573016550511      -2.775168156145680E-002  8.445068957063205E-002
 -0.546560928526220      -1.913751814874107E-002  0.767432059469481     
 -9.367718434113126E-003 -0.445386431849594       0.504790246405985     
  0.571702634191919      -0.332891525406503        2.32864963446023     
 -0.156957539381350       0.845456776581822      -6.697136983330736E-002
  0.169005931861785      -4.112131107161663E-002 -0.193490605933736     
 -0.420494368080136      -0.252797277236021       -1.20766542155132     
 -0.441334311195221      -0.154995245630797       0.300117360256299     
 -0.271788885018654      -0.709802966679265      -0.249186828829884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -66.2631379434518       -12.0371822321684       -23.7729287352143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.38225793956799       -12.5092847264365        8.70930786680595     
**************************************************
     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
--------------------------------------------------
  5.780301343540765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97266173089750      -8.786536864366168E-002  2.830714061539030E-002
  4.852243127117812E-002   7.81612982957461       0.150931228645667     
 -4.032436241544689E-002 -4.392017589515606E-002   7.76161322686107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.95212948043510        7.28379624642545        7.32383002396281     
   6.01393663999003        7.08550177977462        6.94756214991838     
   1.72427567019682        3.31788018781011        7.02844411588049     
   2.06163190935151        6.69090318861719        3.49426314349354     
   5.80650825865602        3.13442017813637        6.99820610346088     
   6.04664378209693        7.24426301682169        3.09281613151627     
   2.04645917561017        2.89010190493715        3.36114927851684     
   5.84273573034725        3.28563718149174        2.95707415232846     
   3.88903756044723        1.20575077245808        1.14511251642081     
   7.82095158799194        1.19247825498491        1.25050074348259     
   3.86006121106600        5.09399863662942        1.16503119914589     
   7.88320538589681        5.13460635256542        1.35896766244974     
   3.81212975883347        1.11052442967934        5.06802314023454     
   7.84557805977321        1.11370047174843        5.07103294416871     
   3.90443755025821        5.04393002755463        5.20357893847779     
   7.90727841585618        5.15469195601183        5.25183159256892     
   4.25257133657959        1.45650650216136        6.98025912579446     
   4.38699392196288        7.05783573230139       0.942273835709744     
   1.77812218347321       0.936058909032780        1.05872906953323     
   7.58232989962640        1.39448363021634        6.95120397436059     
   7.43579078657918        7.03116671650612       0.985894064292858     
   5.77188390210931        1.41565919641409        1.47162943380549     
   3.64940321616170        4.61607635919181        7.06436962576212     
   3.41929351040534        3.03642664980732        1.28394123039287     
   2.04052737712812        5.53000195562801        1.53204442282757     
  4.457630389782807E-002   4.85363767254348        7.18813395309361     
  0.278540850462735        3.21651319629540        1.52093122466890     
   5.79057133978749        4.70729687210607        1.03383497556380     
   3.66854434473002       0.865952722876349        2.99718544509471     
   3.81766668540699        7.07493161399257        5.61232197745044     
   1.90364058324137        1.46356808592306        5.48792808293805     
  0.236174192507394        1.12051207517272        3.05827553794087     
  4.215135951426738E-002   7.10026797397903        5.58624151107442     
   5.86521000183557        1.03847608066108        4.80627499434267     
   3.92074081083382        5.59668851689784        3.30905579017164     
   4.12211722196451        3.16105277666526        4.73885069629946     
   2.05957586612904        4.82443777989824        5.02055390859314     
   7.63860968446661        5.66318283989907        3.33751163549694     
   7.45970755900430        3.18886337333069        4.94384668084844     
   5.91293542254146        5.41468702668511        5.32945221714074     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.149407003912     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.176140718311259      -0.694201983531005      -0.272773127913209     
  -1.64772724385800       0.827663317680423       4.122850193905578E-002
  0.164701474608587       -1.51072749962377        1.29711752120969     
  -1.17374468849231        2.61181105208558      -0.414904472906008     
  0.433615758874222      -0.172935247590952       -1.35188717739173     
  -2.13556947698952      -3.126589136498042E-002  0.563948053008633     
 -0.724132986484380      -0.275374923054398       -1.52459476084644     
  0.459891868947171      -0.461711312615581        1.56724804135930     
 -0.724559675462219      -0.862831737241145      -0.439610862435539     
  0.544494717361229       0.453726474560330       -1.40389889473366     
  0.237147044223076       0.287389491520210       0.811956818248111     
  0.212189194881164      -0.347977609736844      -0.270408507596001     
   2.13355676724141       0.713465046347009       6.832263484113116E-002
 -0.248923135013596        1.37169179940224      -0.202179649491281     
   1.49583234228542        1.12064458226662       0.266938242210801     
  -1.57213675078121       -1.32684018393666      -0.299230015696670     
 -0.863374807423693      -0.497112323743908      -3.081024183334988E-002
 -0.931008869631293      -0.105054131402783       0.229425214786200     
  0.560015738529208       0.125674716455203      -0.608059759592045     
  5.998125271137911E-002  9.430741592982801E-002   1.17511302330619     
   1.42195419083804       4.812678885002832E-002   1.39244554015548     
   1.84911662073301        1.02421306571857       0.298024179512993     
  0.778373826828547       0.770174166409520      -0.139783685435364     
  0.285444599672892        1.37355296462412        1.18284917886384     
  -1.44441342154406      -0.353159630931370       -1.09276773226821     
 -0.123479314460319       0.794194021549852      -0.431700355872257     
 -0.508289051268215       0.969637597492152       4.223472197267636E-002
  0.751548548790770       0.333487676831043       0.858014209382129     
 -0.570925887080473       0.121512265866856        1.62321446446283     
  -1.35025085966280      -0.400122100813108      -0.182943977119019     
 -0.291752959708743      -0.215539844202046      -0.699213004888943     
 -0.803594704230811      -0.854784636501278        1.68212512498473     
   1.51181129382272       0.456619943277119      -0.481150559188225     
  2.384775381696475E-002 -0.565109710581110      -0.459761551888447     
   2.29929022537713       -1.74513258167214       -1.12910308942234     
 -2.492845982129449E-002 -0.525548463414924      -0.381654525088981     
  -2.44988561685467      -0.120795534200673      -8.676153887426111E-002
   1.17676260253540       -1.63361059981684      -0.862770096463372     
   1.04237459484616       0.187066720827022      -0.380060496985242     
 -3.012182514567731E-002 -0.970374212455419       4.738578301170134E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.78110980147364       -7.04231600179901       -3.25609105843238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.32496314148334       -3.68500058780464       -8.59379053485415     
**************************************************
     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
--------------------------------------------------
  5.780301343540765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74154738826004       0.337781267091338       1.155870538957037E-002
  4.879388970737689E-002   7.79688837618928       7.479718285061571E-002
 -4.117608245906752E-002 -4.484784571778110E-002   7.92555187734831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69989883814360        6.81717353947461        7.31230585879897     
   5.73864098138916        7.37475146688597        7.40895157572703     
   1.84863949851554        2.83092293869631        7.27557470693994     
   1.76351995486755        7.14660483659214        3.44110352630698     
   6.12550145337016        3.38018313826087        7.16306919776877     
   5.59990795978869        7.25559250667220        3.39522175201568     
   1.73509466990084        3.41335540729172        3.70890951429165     
   5.47191433853891        3.16146138925213        3.20462214138901     
   3.70660687168583        1.34504570539163        1.34028471891345     
   7.66322015240654        1.34135344453551        1.47830032394447     
   3.68132297552307        5.15688029997613        1.32252716345790     
   7.55118933034014        5.27336455943346        1.57461218122334     
   3.66443552344888        1.33157566604781        5.31740678218322     
   7.49850800833663        1.38855571905024        5.27913198094705     
   3.68551271815169        5.24972723906422        5.31840050940928     
   7.54660867863950        5.39714919668288        5.41223437510543     
   3.85300712384298       0.942354955921888        7.21219241281109     
   3.84800817775885        7.22970947983056        1.76403221618878     
   1.75427299688270        1.08297122890653       0.998513363840344     
   7.34539683975506        1.56917911034447        7.17515156935233     
   7.42743108049971        7.23620602545665        1.04927532582536     
   5.70417016957597        1.42669330740184        1.38661957064274     
   3.50076046875417        5.41902474715614        7.30742761301607     
   3.49722681193351        3.21615446401977        1.19371456796579     
   1.71333056808721        5.29173775904436        1.82139523431086     
  5.558478096752918E-002   4.66408794680610        7.42251108303664     
  0.102340798367627        3.00787115063030        1.53891396203307     
   5.76406747189595        4.92130843135303        1.06937054754603     
   3.60730863394223        1.41922157104417        3.33575965350419     
   3.94602453032246        7.14332347358737        4.92884506184655     
   1.60404799502530       0.841102826223413        5.44448207424801     
   7.63076633744647        1.10424863437944        3.42647866211054     
   7.09671549455581        7.23276691814234        5.45738366361729     
   5.62849788899425        1.61787091211945        5.02755885290557     
   3.89798390817279        5.01236659123628        3.26146829007175     
   3.51342192615629        3.32704208470201        5.41469691224169     
   1.71935109247902        5.35517890855489        5.04418633850615     
   7.39637176653291        5.49105728422441        3.40887788224685     
  7.132976020440583E-003   2.94740605853170        5.16104045778147     
   5.77775844892152        5.06326152451862        5.53153571105733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.627550272708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208775468825189       0.625304307702797       0.780668659689184     
 -0.778619095026927       -1.10923887144901      -0.346276254398022     
 -0.273203718270677       0.485703236537693       0.740847215657803     
   1.41146594671311      -0.472660640872133      -0.824928434224522     
  -2.95294308590334       0.935491353383486       0.911309056377991     
  0.610307105050022      -0.413315727463185      -0.152128104070537     
  0.229054301865104      -0.738288127838999       -2.78670318798929     
  0.715961600354664       0.899689112196040      -8.838728270313054E-002
 -0.303851227266065       -1.06859641417622       5.052796427500694E-002
 -0.895197148293000        1.15167310144573       -1.23376395158655     
  0.457745108899389      -4.216297249649804E-002  0.828838313397976     
   1.03735402087817      -8.443385827806750E-002  -2.18064680200230     
  0.801479861563308       -1.03062330015590      -0.844618277008901     
 -0.483450253074377      -0.867048262356104      -0.518767989563833     
   1.40943549857508      -2.448063716699381E-003 -0.122785764360601     
  1.834290964343561E-002 -0.856868733299458      -0.771953785292010     
 -0.925192842728222        1.06280295056852      -3.382309078817842E-002
 -0.140719139492963      -0.854510230038637       -1.15163249781102     
  0.673626766776365      -0.886144693313539       6.466448026414963E-003
   1.13849419692061       -1.22515966802970       0.876186222197300     
  0.772621048554949       0.358916833483441        1.20312726396970     
 -0.562071875472122       0.432354606151141       0.692826054332278     
 -0.281464787864408       3.377175402849352E-002 -0.363346012210109     
  0.261584758475122       0.376742915934547      -0.376923470999981     
  0.564065916111033       0.245360173101953      -0.652888925937605     
   1.48451764884308       0.630594268705654       -1.14065250330683     
 -5.553061254635371E-002 -0.582263490424890       0.850289688799420     
  -1.74506101035417       0.756089327076530       0.754895248063187     
 -0.605061243284938       0.974230349057540       0.308076283680788     
  -1.05279824883677      -6.593352111870454E-002   1.27837184672245     
   2.04875755562590      -4.589697899875053E-002  0.557995673721715     
  6.107693943232946E-003  0.291095887344323       -1.56644326715393     
  0.983084383080593       0.487158464682426       0.869640327502749     
  -1.10426512306053       0.328501980809648       0.548925236729053     
  0.387225151345138      -0.418837857797360       0.996068301576193     
 -0.431794107986442      -0.957840987030773       0.688725608292046     
  0.247037857248616       0.513752739489514        1.08898750853039     
 -0.418182808334228       5.411064824311541E-002  0.773754871992529     
  0.473750205390125        1.37610503162375       0.411593350478103     
  -2.50217351082444      -0.306555832996371      -5.712824108143472E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.7451405570449        15.7404548356724       -1.41279437378180     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -53.1711653628983       -5.19965652824258       -1.30014813307051     
**************************************************
     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
--------------------------------------------------
  5.780301343540765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71835752830147       0.105059630376834       7.659155688772003E-002
  4.915163401292755E-002   7.78980065387038      -3.202243009553421E-003
 -4.082266155509001E-002 -4.446290948242081E-002   7.85752559750241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.55137533132894        6.44266059279245        7.62418216595791     
   5.40330928887342        6.28730536619721        7.59415356650805     
   1.29536622743677        2.69312742853978        7.27246424884930     
   1.51538850117231        6.54491551194593        3.65670716116570     
   5.15047285435961        2.53574904063315        7.35959930210548     
   5.36317703702629        6.63031166488755        3.56661612149217     
   1.24470771547215        2.65595498060977        3.61941236052434     
   5.21576487982121        2.58436848983849        3.50658598595236     
   3.42607067609226       0.624625251069248        1.67689056389590     
   7.24630978197472       0.529452280188004        1.71742874830273     
   3.42984640701649        4.55505483785036        1.69792820956441     
   7.36805308028932        4.54962533281697        1.65278884448068     
   3.23978362251383       0.739726001196709        5.50023189743803     
   7.14994077589088       0.764080679683664        5.64192178678340     
   3.46366594256345        4.63655404100525        5.49802535536090     
   7.07508187963582        4.60066415100647        5.61476319065248     
   3.45754792295790       0.538226397249018        7.54817030231699     
   2.88691705880255        6.54579382267719        1.74572513920606     
   1.70760907500505        1.10217290348482        1.80822723036903     
   7.41523550054144       0.693645863750345        7.72082186096286     
  0.284808417551417        6.32327337877381        1.55940911050996     
   5.29730255860070       0.201414153174616        1.35430312337303     
   3.85210744509745        4.57817738457214        7.55259685322286     
   4.00897819467058        2.65765582153906        1.61255236435306     
   1.54125273149138        4.29056609070870        1.22176067708504     
   7.08220607784305        4.34187547036788        7.52381725651944     
   7.23365699774904        2.61419813145064        1.71296630378786     
   5.26800522266281        4.90619690373146        1.91859563327379     
   3.57000375176003       0.793076475936551        3.64739362591007     
   3.46329794075746        6.44236799515525        5.36238812626253     
   1.26486551750837       0.518298137161970        5.30086266910862     
   7.11226563932150       0.492429077369934        3.56310327865975     
   6.67683751727129        6.61070287589597        5.80306421248439     
   5.24651748309964        1.17103697059941        5.48471843981132     
   2.88266434202259        4.63346792138315        3.64017785430568     
   3.08445856553602        2.57275158440951        5.73310749552900     
   1.40520118138408        4.71780033481330        5.82787876788789     
   7.37324266675563        4.90093850614076        3.67895019621397     
   7.37369455749607        2.60616306989845        5.52912831686155     
   5.31449572521499        4.35051564333801        5.37700738357346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.446939691705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.629916333971028       0.533185665883504      -0.939910240740914     
  -1.06712224603227       0.906400857035930       0.112241904182641     
  7.371471201055596E-002  -1.10344595151847        1.69463299690764     
 -0.582629957164364      -0.369907986619789      -4.624977423329057E-002
  0.236864780438621      -0.104242759916248        1.20936684493736     
 -0.233911508185624      -0.886445284390839        1.05190931429498     
  0.917339158426361      -0.129597789442896      -0.625808361850200     
  0.958262414124659       0.517931239927244       6.863536038318427E-002
  0.230221544756469        1.38601065944203      -0.794196214871270     
   1.31784907402013        1.58164960060497       -1.43735859247610     
 -0.789817902491137       0.149202236829687      -0.786174854280529     
 -0.683574215212851       0.154268973466079       0.213124067102614     
   1.70664991948392       -1.74540561936623        1.28589901465259     
 -0.935429597386096       -1.86056154047458      -0.204375990142430     
  -1.33373263613143       -1.34604604812737       0.678849707376568     
   2.07594545441175       0.446582188128192      -0.290443848342604     
  -1.21035554143183      -0.232393956200939       -1.08283551341161     
   1.80430709775091      -0.793325641789443      -0.136229494722374     
  -2.00580200325222      -6.845362410571056E-003  0.214509057854571     
  0.278267802869406      -3.936895997203577E-002  -1.73258071857210     
  -2.75822466294075        1.08845695493994       5.571486087204498E-002
   1.06839581360508       6.794246118088186E-002   1.99488407099771     
  -1.03396307482805       4.139970462830465E-002 -7.431821865745189E-002
  -1.04503294558136      -0.199058965364794      -0.150837653914622     
  0.435279890650899       -1.08457579773088       0.223875165137113     
 -0.713473235298972       0.680007340402215       0.647629648452037     
  -1.03437859166560       0.272430350034955        1.25115813254604     
   1.48333243009746       0.641817679670360       0.645259627733917     
 -0.318658215096204      -0.277832588272085      -0.906181972476124     
  0.649819348495990        1.83713291752760       0.153244277774645     
   1.46745193902706      -0.170183292465845       0.477108109818171     
 -0.367342538862413       0.325266973156960       0.829197127155626     
   1.12320681495829       3.668674119782444E-002  -1.12919661253598     
 -0.172063772285987      -0.777532959508516       0.328263019410478     
  0.850698406289583       -1.68517908532001      -0.841064018993541     
  0.101662601025967        1.52791473755126      -0.612890850702798     
  4.830296532585375E-002  9.894519038609430E-002  1.533091611335422E-002
  0.391810596741401      -0.656412817457800      -0.260184505487652     
 -2.239569836182071E-002   1.48333212055448      -0.456966664878242     
  -1.53975064696136      -0.322875157462112      -0.632105976184380     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   54.4656427372189        26.7653959083066        28.4268027696473     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.51531681725952        10.1199983818211       -1.93339341977928     
**************************************************
     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
--------------------------------------------------
  5.780301343540765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76231020634871       5.572944465276836E-002  7.433624267888184E-002
  4.924498963868932E-002   7.82351106131080       1.991492342725305E-002
 -4.085528300403746E-002 -4.449843985885219E-002   7.86380455777556     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.58475656540509        6.47577516902146        7.67979572681710     
   5.41464336509417        6.26143894777267        7.62751234045174     
   1.26181701382393        2.68657247095972        7.30157015719842     
   1.42427579871350        6.51564856812724        3.69154449256880     
   5.18735918163997        2.54758708323652        7.35158064373425     
   5.37714129739159        6.62298446712868        3.54529807145490     
   1.20115493994718        2.68132752547592        3.59090308006658     
   5.33572563662855        2.55787737929186        3.49276557479943     
   3.31818001382304       0.652878362011288        1.61327884384122     
   7.18655914505661       0.434739245110637        1.67248542942440     
   3.37519692168787        4.58492270190543        1.74756109389294     
   7.41474516743890        4.50896669646419        1.68276351198336     
   3.32995565380715       0.646410069182945        5.56538882040968     
   7.18858478917294       0.757236808580874        5.73941218294277     
   3.41951041476580        4.50121533619830        5.51962827786723     
   7.17077750373862        4.64584940864215        5.66466353403426     
   3.24508442600893       0.641488296270023        7.43548053075567     
   3.06801855691370        6.45547718153885        1.87094297840949     
   1.60910653231766        1.27414289732399        1.95332319477594     
   7.33644820733221       0.713171632210691        7.56888478856290     
  4.655481811113664E-002   6.46632777376271        1.65602569837778     
   5.30697995619979        7.83397565158577        1.58194910009042     
   3.63181801049407        4.68021597545248        7.54683459290741     
   3.98479068658588        2.61467123156101        1.51022330324382     
   1.62725007352863        4.16692248974523        1.34342509899109     
   7.19378921646277        4.43799722933208        7.68568451454504     
   7.12906333495119        2.60186354467233        1.74919783989391     
   5.42992577436837        4.89272945856929        2.03782579962835     
   3.69764188600976       0.691614494000721        3.56303040388442     
   3.43636011086358        6.62169193120537        5.42391331528400     
   1.41509626418784       0.393423365457381        5.45352758371150     
   7.29012970101035       0.471238737512052        3.55095628035111     
   6.84489247458597        6.53121791786653        5.69805379039212     
   5.38702693683972       0.908029462249473        5.62693751110279     
   2.89004737252173        4.52040596587029        3.66400650652603     
   3.01989076689121        2.69231870754857        5.66577207653705     
   1.31290679214962        4.73906648443006        5.84078905349649     
   7.51686495318106        4.89941509055295        3.77192838184121     
   7.51684614829276        2.75490139092547        5.40324065870843     
   5.25821374383985        4.41110719737474        5.38389371429933     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.979857752442     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.365765642276523      -0.245881799933670       -1.25578898369970     
 -0.571278363516295       0.482133330935741      -0.601752019232682     
  0.659529948482389      -0.722231276797348        1.01891443390203     
  0.600041685387942       0.212629392345300        1.06108999415015     
 -0.314553946778830       0.496943083030693        1.13057137786217     
 -0.458066165653095      -0.781126691186199        2.18241060112948     
   1.86543401524675       0.285580369637693       0.207707182572541     
 -0.372745683341620       0.438158147297452      -0.457822906162809     
   1.13504543040431        1.05322302095364       0.333105696816038     
   1.20885145573626        3.10070856760037      -0.188861051849291     
   1.28034367122990      -0.759232694126699      -0.134629193527597     
 -0.618019442617207        1.10179864200873        1.33266363679603     
 -0.131905633831451      -4.043279006277176E-002  -1.07507880334869     
   1.78249156407551       -1.72352752148952       -1.54733863070908     
  -1.44189324426655        2.35855785662230       0.465825275176199     
  0.550405986964916       0.138810565646456      -0.242018564101788     
 -0.156530009605493      -0.242790763954902        1.63621684583235     
 -0.176901219438583       0.760821303077041      -0.828430910910486     
 -0.378097046770874       -2.40182810248759       -2.06707157551896     
 -2.503777783642562E-002  3.118969967026473E-002  0.923026388692950     
 -0.101541208685415      -0.924441637918606       -1.24483762023569     
  0.646176979083465       0.853286027231620       -1.00777342220570     
  0.253924447577971       3.297755659300473E-002  0.129108553726088     
 -2.683659861542293E-002 -1.210465852803917E-002  0.123668341000371     
  -1.76986167139466      -2.680725877145554E-002 -2.297595130216980E-002
  -1.22995789045561       0.290030836543661      -0.854655631801092     
 -0.958312759412241      -0.372071868866487       0.526912484748544     
 -0.255096070697410      -0.482500732391772      -0.698409349727717     
 -0.100432240057345       0.812387455195534       0.211795437404799     
  0.797964709606144       -1.62184169590404       0.241524469311054     
 -0.950537511440501       0.320207459788243       0.298913532584597     
  -1.13097201784256       0.688523740178466       0.622888046702138     
  0.216646060904841       0.556643091395063       0.786674665808516     
  -1.42690555852393       0.904396044928824      -5.834502802797717E-003
  0.741199835505187      -0.802105438965123      -0.737641322832162     
  0.711706358731735       -1.33805664807462      -9.843776130975147E-002
  0.947689151984350       0.639354228398450       0.536342139003675     
 -0.142948909946887      -0.975878780573160       -1.50258427270816     
  -1.45217464603872       -1.20833863538804        1.04049949460074     
  0.479677186471379      -0.903825696101479      -0.264604084984223     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.3608695834749        12.8183180726419        1.08349143765381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.94084446258148        7.89745396693750       -5.67623855509835     
**************************************************
     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
--------------------------------------------------
  5.780301343540765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80890457355551       4.791847380793463E-002 -9.881843589664289E-002
  4.872599885457152E-002   7.87771851504477       0.186768920275427     
 -4.130842057442219E-002 -4.499198471849669E-002   7.95102425196751     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07064715962277        6.42342767766844        7.78166834606232     
   5.03774205809885        6.57752405641114        7.82876270034918     
   1.09724227740408        2.44913166315752        7.97382719410904     
   1.26785927092103        6.35822321941852        3.82625164487064     
   5.08598683976792        2.57927002917228       9.609534846401252E-002
   5.04014080962970        6.58438963814614        3.94428022772560     
   1.22609642570437        2.65705817300074        3.90438619091206     
   5.14388583713625        2.53932197135280        4.01811013165265     
   3.08618863002850       0.705966328932363        1.91933789969814     
   6.96057854200904       0.608142380608508        1.93093578433219     
   3.11107374181927        4.60732609917965        1.91161812081080     
   7.03847672517539        4.50579219165164        1.92528571165341     
   3.11072505358635       0.654411474456003        5.89608074860644     
   7.29738232928062       0.628061611141843        5.75147732812097     
   3.07607582291076        4.48952284149407        6.09457460503374     
   6.89056379078527        4.62771382865476        5.90297061756164     
   2.93096456693475       0.237944483116475      -1.137524346154248E-002
   3.01171801010772        6.47801904541874        2.32690682544191     
   1.16525060333403       0.923560117809132        2.54966407822086     
   7.45268800139818       0.882309490464675       4.777757637025710E-002
   7.38022137875098        6.64395381682283        1.73748298255904     
   5.10520863687451       0.542086273650850        1.73376174107289     
   3.07909105600005        4.99169858111036       0.111308062764763     
   3.25188704766538        2.64792516896057        1.72188184080376     
   1.26447085786169        4.44756715991187        2.34874960817934     
   7.34764314491415        4.33635016802371        7.84364878506278     
   6.67214532141828        2.53030748952601        2.26533146175881     
   5.13913170038605        4.83091418567746        1.73779247767346     
   3.44517353809078       0.664802793984726        3.87132734692351     
   3.67027998167199        6.66179835099551        5.95305936217254     
   1.19905138716547       0.128656514145257        5.83544098821708     
   6.73530502677212       0.416739865385243        3.95422693047721     
   6.72476031048556        6.76041218551851        6.39858914921961     
   4.94159694851605        1.17055835243347        6.25368559576544     
   3.14738021229859        4.44066451176489        4.27042627301405     
   2.58491110557703        2.52799163056177        6.00394911153537     
   1.04037579503581        4.92327751513140        5.93456973215348     
   6.70541301634452        4.73391462642429        3.84796922021696     
   7.36651063957944        2.54111860938944        5.66435308282271     
   5.03206101169298        4.13527025945029        6.33205834009603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.047393655172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.283293225407887       0.183879397618953        1.51366688940201     
 -0.902880420691841       0.224506299161096        1.96258481594835     
  0.224260026206459       0.383012914032847      -0.668555044884566     
 -0.606023569266408       0.933786276933732       0.605907441364561     
  0.695119278052518       0.179995108570503       0.416938460137589     
 -0.202590356591490      -0.238046982617212      -0.289978459425642     
  0.173423401108569       6.826517650417314E-002   1.62709792790812     
 -0.305472224325926      -0.230096891625524       0.767554516998881     
  0.110677046318834       -1.05583391534762       0.413907808114968     
   1.56127097511146       0.297186862034657       0.791709767993651     
   2.01147923592644       9.614826710623892E-002   1.23945687167270     
 -0.392567463485939        1.25266667694610      -0.122687645570315     
  0.478726729334188      -0.555236695990587       0.217702719195633     
  -3.00513024527638       0.773046352550000       0.698763354787173     
  2.740950492921065E-002  0.880309205355664       0.443700816002503     
   1.32720085274154       -1.00400929594252       0.490201187452144     
 -0.314348333150902        1.29966887270905       0.244994189144895     
  0.161034562272212       0.483465793896279       0.309084330104294     
  9.571565718544109E-002  -1.13980340767784       -1.71727161595479     
 -0.241035968496363       0.547293134302339      -0.759715043320652     
 -7.113862531066088E-002  -1.21450380176668       0.547067209072230     
 -0.874964439033556      -0.921076627488481      -0.634618486549351     
 -0.845628230629204      -0.861963595254724       -1.80476111071080     
 -0.334037197139931       6.363872127768687E-002  1.437197340434162E-002
  -1.41220719118170      -0.473558820504580      -0.686052811516385     
 -0.621356306602900      -0.256144844797544       0.892379092932506     
  0.897992833731631        1.23788346761376      -0.671349823478698     
 -0.456775891914307      -0.250885297233621      -0.135161110658135     
  4.779698204350120E-002  0.954452748044583       0.266101869096223     
 -0.425456693586174       -1.12080044606881      -0.769636537705224     
   1.60073961674102       6.380337288583279E-002 -0.888318423012556     
 -0.358108063487487      -0.267608218502074      -0.701738622162716     
  0.440785524297921       -1.33659251494102       -1.18187500327163     
  0.101925540196651      -0.567951694349124      -0.735669998089615     
  0.650225732155730      -0.135975418736296       -1.71227408504311     
 -0.137348474122945       0.363454070092810       0.771960859283138     
  0.337739002502958       0.183649646189487      -0.885299514701608     
  0.349076020137493       0.136999098933562        1.39264329316649     
 -0.337643318520346       0.561970103093032      -0.228023847005025     
  0.266170598284894       0.488250913669710       -1.01703277008417     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.76996407355414       -22.4784495448167       -23.7479583616312     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.13768605180223       -14.7511054788773        2.28668072625568     
**************************************************
     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
--------------------------------------------------
  5.817800890248920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75207073343105      -2.709400625774084E-002  0.129132331882302     
  4.812517612041964E-002   7.84200694937724       0.259558073403129     
 -4.088015712126772E-002 -4.452553205650610E-002   7.86859231545435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.56707546529967        5.93280281903327        7.84170933059014     
   5.37379724281995        6.30626274655072       0.358607076482115     
   1.26074858411371        2.20968374350918       0.352197321130289     
   1.70138606755768        6.11541900596823        4.12007504253813     
   5.37397305573338        2.42737911832467        8.03666559744468     
   5.48604896559848        5.99831673773741        4.18365144742349     
   1.33331795533673        2.05321286235187        4.24083417326416     
   5.36417445859831        2.19538156915494        4.10272516242925     
   3.37870379856685       6.766935646660358E-002   2.11891615674543     
   7.46574512441686       0.183408724548529        2.37006641586501     
   3.35292000933731        4.07042161970129        2.05786849695748     
   7.30922820356745        4.15175939021890        2.29916922078245     
   3.41927037000750       9.146965582178207E-002   6.11038161128443     
   7.26946663455230       0.115570512089913        6.01553696569297     
   3.42049560132971        4.00912055329896        6.14193936524729     
   7.43270097363112        4.15034999394660        6.17469891516973     
   3.42472756914981       0.509553866675038       0.108264761658932     
   3.06911837157353        6.19124953272295        1.93414699031883     
   1.58189825289346       0.449936242265793        2.56652895512766     
  3.696158979574316E-002 -4.322628081894086E-002   7.78144688455289     
   7.72518659684918        6.11221712363148        2.71803983981705     
   5.59766008658140        7.69470625214007        2.24785290505527     
   3.17468204761900        3.72333284530887       0.211412673758635     
   3.75313770964876        2.02346571253805        2.40994858390440     
   1.40831818765487        3.70124297269797        2.21226643482870     
   7.29059814266582        4.37575019720805       0.439715935537298     
   7.14270916865308        2.09040491577935        2.11935885764699     
   5.33687960414375        4.30630299035140        2.09177570272495     
   3.73218875889779        7.56206266958399        4.20534831622886     
   3.40255156342559        5.97555419320726        6.33860268143632     
   1.62268605452986       0.103486929594569        5.86521585054737     
   7.10418756408785       0.571971257990102        4.16325846078390     
   7.23428243752855        6.01137451570543        6.19658052250465     
   5.46801662538429       0.227912831197400        6.18020316081513     
   3.53834622171311        4.81234621207854        4.07596342630839     
   3.35710885765444        2.07632325113240        5.55611698204431     
   1.58271335596485        4.21805896893398        5.97317462039952     
   7.06278580846899        3.72276011460052        4.17790804810865     
   7.45008535445926        2.16289845641947        6.41706438993555     
   5.33307135616872        3.90964527107621        6.32781057089498     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.570424108169     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.832278219068613       0.934219398112668       0.925385966072950     
  0.652995524582457      -1.402096727219396E-002 -2.943987670920960E-002
  0.864739642238777       -1.20767040052631      -0.702800312184441     
  9.997686316894420E-002  0.200794726598810       0.885309477470812     
 -0.298112032594130       -1.54517846908468       0.892251953562629     
  0.154475200431566       0.367281688530750       0.307582976509576     
  0.778398996753370        1.13366133055427      -4.522987270732210E-002
  -1.11617360830992      -0.914917301416985       9.077231028308076E-002
   2.57316767269545        2.88126810073321      -0.495505388308730     
  -1.06586414651610      -0.764446781421572       -2.56334150129470     
  0.703395631977999       0.347346684365843        2.58573337463679     
 -8.963088091845618E-002 -0.828754222096665       0.672507299881849     
   1.35998491915791        1.49257613938765       -1.44188630153131     
   1.67470087240691      -6.710712695077379E-003   1.15234433640357     
  0.368981628733890       0.476417435462768      -0.946108982220267     
  -1.91486199935484       -1.06598512885057       0.399917010640525     
 -0.187940947856911      -6.056719459323235E-002  0.527467386139725     
 -0.125608663055895       -2.76279308195350       -1.07464963916364     
  -1.11929164527555       0.321070867583236      -0.493669073282923     
 -0.973889573530396       7.117676149685171E-003   1.12192017352924     
 -0.681525725909308      -0.399900814796789      -6.606391258781720E-002
 -0.521636256836919      -0.519607059268083      -0.315314291470092     
  0.570587343640325      -0.105999757074375      -0.730471555369220     
 -0.508613515999886        1.23541490496083      -0.545701643230955     
  0.916774120206403       0.642848368787676       0.466107013871018     
  0.812543344958791      -4.778141080243524E-002  -1.49905052016913     
 -0.290221550477676       0.296310056160389       -1.17350195073641     
 -0.483588824125199       0.525415584131588      -0.377616526109370     
 -8.260685015814717E-002  0.499657679578488       0.867528943464746     
  0.940467719017053       2.096636599331451E-002   1.50620353169787     
  -1.63449911099219      -0.515565454774768       -1.32251565734744     
  0.405903954355723      -0.594762721014054        1.29659284097104     
 -9.926744704342978E-002  2.924136276826179E-002 -0.718949140996141     
  -1.78894276185211      -7.686283663473528E-002  0.811933899145659     
  0.370780329650472       -2.88907546407527      -0.150677176354260     
  0.235589499277533       0.501069658099122       0.462535850788854     
  -1.39745773814682      -0.323864473304168      -0.481823435443479     
   1.10047681274678        1.59865755050822       0.693058637682629     
 -6.815671136865444E-002  0.446405204979619       3.463818633441757E-002
  0.639729623482432       0.717307003397588      -0.566832670135182     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   45.2750960358788        6.97317100379578        14.2778192887142     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.30878671567699       -14.5331240639385       -20.4573513557577     
**************************************************
     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
--------------------------------------------------
  5.817800890248920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00899005005780       0.264174291551934       0.104762471980295     
  4.882515381255689E-002   7.65721409050963      -0.102012055488922     
 -4.056633476544627E-002 -4.418372546012062E-002   7.80818794444906     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.13007023765647        5.84449555632998        7.56803776672495     
   6.03878183517832        5.87366297389501        7.70847814254495     
   1.71302838685519        2.03148614489146        7.65818573166960     
   1.95903058137971        5.65519909844754        3.72005437547832     
   5.88814888028943        2.03717042890922        7.85624415423800     
   5.87942001357611        5.91031428237440        3.75469077893427     
   1.56069402983020        1.65825992175274        3.68132554185852     
   5.72218549219935        2.15789063339295        4.04157699972496     
   3.77098840876871       0.224166172057656        1.77146165041140     
   7.83707251004253        7.85352174448778        1.75998061833348     
   3.88649150881837        3.82251521055472        1.75730622510845     
   7.76559187675968        4.09915581846367        1.88478915626381     
   3.77927490598475       0.188512801999661        5.78063832511594     
   7.77608115753171        7.84266486881336        5.69477273432257     
   3.90623552160274        3.91742413345463        5.67086888159475     
   7.92325541440083        4.15421926174427        5.69660143345449     
   3.43261949044819       0.602220225247146        7.69594125938493     
   3.77519179863412        5.80524401668619        1.34194763889776     
   1.91120598483394       0.208445909832304        1.93588380434927     
   7.87844553080080        7.35903965826701        7.58017784184453     
   7.94002585810022        5.94751022471504        2.21497664139231     
   5.75512633632757        7.62536211198916        1.45483408162770     
   3.77199706382621        3.65757389234845        7.60742081090411     
   4.14242384169159        1.99086267636997        2.07130939501084     
   1.75478468096475        3.58816219510779        2.12462480923525     
  8.724907545577600E-002   4.15029989981697        7.63697018707451     
   7.66625215831661        2.05012464309696        1.53661390284912     
   5.92379846356608        4.32676853737905        1.87084293282820     
   4.11516191040070        7.41995484118022        3.76221802335944     
   4.13141463313325        5.86449163954491        6.14623639924403     
   1.85924125174301        7.60854935159248        5.42915567694390     
   7.52826382969591       0.456046441346000        3.87017612133907     
   7.82111960856768        5.90378487560215        5.44036585887897     
   5.80569939634509       0.216643934687812        5.96720116778525     
   4.17816134860514        4.25796719555853        3.74689508376523     
   3.68695003338347        2.10344652577049        5.31125590168377     
   1.98544417691086        4.12643521351065        5.43120526262891     
   7.77996527989425        3.86525236246074        3.83289000529952     
   7.86549278234525        2.42691491128040        6.07663558048096     
   5.79250621033511        3.52866213428700        6.04462401813002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.272229271024     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.789964430385570      -0.434489330485643      -0.745589994982200     
 -0.689671125013886      -0.534499970008596      -0.656899369268050     
 -0.403232083461859        1.16843628988585      -0.237905681291960     
 -0.139987315143949      -0.362480055326144      -0.425024923293650     
  -1.02304711245758      -0.248502606899682      -0.786282371958425     
  0.382085322325640       0.563868470753452      -1.592005153581823E-002
  0.475239958933305        1.94125375340116       0.940286410687423     
  0.147257066830620      -0.327038219389706      -0.281448155642207     
   1.51250139009349       -1.77624325986463       0.487618344521636     
 -0.561983974611507       -1.29612751200733       0.155348968115791     
  2.022630522526754E-002   1.19819903465707       0.417440000964379     
   1.77492277841944      -0.513045550937417      -0.125762611912791     
  0.630401163741908      -0.724570238577580      -0.349905733104116     
  0.653170665853738      -0.406033633213026       0.605821450734343     
 -0.329938150878700       0.576120234721792        1.09406846408711     
 -0.331195970432780      -0.419811985214244       0.959323364193140     
  0.934671938836143      -0.960271709521525      -0.550333036241387     
 -0.374855031620538       0.300963908629366        1.04831454761229     
  -1.50456205383541      -0.431149608348993      -9.267339847011755E-002
  0.942746384303848        1.25171586387314        1.02886942006449     
  0.649204511599358        1.62357815525791      -3.544002603788719E-002
  0.765821335762127       0.243228417776863       0.369656275190492     
  -1.03474786857065      -0.874595032282596       0.976907253837738     
  9.786012183708347E-002   1.28110895765631       0.374216956699862     
  0.949510828588891      -5.580936287323675E-002 -0.872743772631092     
  5.540205182912743E-002 -0.169765900827144       0.217553876596118     
  0.580728309905220       0.533967402346090       0.364339940842699     
 -0.547095009635365      -0.984981111167488      -0.938945858558569     
 -0.842651256530007       0.482333167130863      -0.322027343008520     
 -0.394091244707754       0.457566346610934      -0.470834096828754     
 -0.456976811192133      -0.110058875841394      -9.432572787160301E-002
  0.428133777251579       0.730690453846850      -0.738332306537697     
 -0.569182044103678        2.27068407328423      -0.177661543352290     
 -0.304019194383600       0.902906550898681       0.278600800951460     
 -0.286976157549893       7.273901436221318E-002 -0.403544751440504     
 -0.499100829466158       -1.55613933882287      -0.379754814616986     
 -0.720158123310207       0.134984369412359       0.393405734056888     
 -0.875226132979782       -1.14128851066081      -0.173076579772311     
   1.44070394593215       -4.14562065838776       0.227058753081532     
  0.244003542878167        1.72874246164250       -1.06287485684819     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.0442377807678        38.0571013039633       -6.90094563595002     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.5993465567806        11.8371212390157       -4.01797165276467     
**************************************************
     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
--------------------------------------------------
  5.817800890248920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02033141445124      -8.390914955907618E-002 -8.663302927806282E-002
  4.819337265043545E-002   7.84566437356747       0.250811986872031     
 -4.051014786070702E-002 -4.412252824360696E-002   7.79737311697455     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.89833053756783        5.32017021500213        7.00779393762227     
   6.97758308546165        5.59223255131778        7.13076815182021     
   2.51060929236901        1.46770826125741        7.47789494070098     
   3.23109881568617        5.52315416161995        3.16964905667276     
   6.66800573412701        1.46635044854793        6.91343449623496     
   6.89266187624740        5.32879417785227        3.14085678793328     
   2.83957695109196        1.87358885065740        3.48678976796499     
   6.81097890781249        1.23075537795032        3.13448162776079     
   4.92065254527797        7.36663623786832        1.38704446617899     
  0.997638445631970        7.34019530417384        1.52731141928928     
   4.92749088466613        3.52971944530350        1.30802978671236     
  0.811426034829080        3.52632807547293        1.39836187380846     
   4.80804201060571        7.42898933015020        5.38712657921140     
  0.784189910564184        7.37602372815361        5.43783973027600     
   4.88785778403132        3.59734823675137        5.13628395262572     
  0.667182240409115        3.60603917492088        5.36061442853972     
   4.78595631506115        7.56240459731635        7.19929216660128     
   4.59535594472098        5.50179144586538        1.22623502655309     
   2.80240396519878        7.28907885305625        1.67069651633069     
   1.04366730254404        7.10125174159204        7.28352745079588     
  0.971275093329498        5.47463917071184        1.52906240622466     
   6.87362985858753        7.18086877525761        1.28690944700726     
   4.49970877947087        3.38837971949321        7.12972243504592     
   5.07140424634415        1.53419260007332        1.28442483624135     
   2.92501423343384        3.25904916440911        1.53588045174539     
   1.35335119260075        3.48059218909854        7.27882875730959     
  0.653427142180657        1.50242158221855       0.986554906028969     
   6.92413599681003        3.56483829883943       0.973419776244210     
   5.23250897094629        7.18506300083945        3.42488405667596     
   5.09765814626312        5.41656179696612        5.54987383194000     
   2.88120083261254        6.92047351754306        5.27101544248392     
  0.627832624604899        7.61747852647582        3.59037101346389     
  0.616748744059502        5.34345338984793        5.04490392382573     
   6.82510557443378        7.67942098447933        5.49226628261689     
   5.06204458809891        3.66086110350814        3.21983800275221     
   4.73906815912965        1.69148297986877        4.96658026015804     
   2.68377579696854        3.72159065350078        4.72336026869519     
  0.228695558885683        3.36352703956979        3.29115853785350     
   1.11526942888792        1.57424291784432        5.39546534761821     
   6.92488935310586        3.45709742789671        5.98800108853274     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.672682033386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.211721998811563      -0.530467143323124       0.604197031618519     
 -0.677832375628295      -0.915980274417866       0.522819395136704     
   1.40202875126310       0.493880925634612       -1.06474771364095     
  -1.70059072598779      -7.524076764237697E-002  0.828754259618151     
 -0.395572871724134       0.316135152563205        2.19593632465035     
   1.49878349426648      -0.124635855738933      -0.168906055391888     
 -0.338055123362024       -1.14583234965532       0.169922686353882     
  6.841619345719291E-002  0.970323566039340      -0.698224073639306     
  0.111653669413398        1.30167923660314      -6.577778736113457E-002
  -2.38649450994878       0.452549237882652      -0.237331216675187     
  0.197050506180795       -1.19270288332184       -1.62675936808953     
 -7.228826679548725E-002  6.597372831578592E-002 -0.508397027871014     
  0.192977596967354      -0.877001961465008      -0.590062646888470     
   1.71896005563903       0.350216768055759       -1.22199338382030     
 -0.251806766356108      -0.644192789036131        2.14306384085580     
   1.66410629518663       -2.63753644676327      -0.219196744268501     
 -0.568442465304922       0.159026411734200        1.32598374806498     
  0.889611595689837      -0.686940313934494      -0.299898041979659     
   1.82076610887749        1.82365834769262      -0.182886898414055     
 -6.476802730153436E-002  0.115300584158027       0.642657898689433     
 -0.324750956408154       -1.16477875911045       0.522110727791708     
  0.351669299831285      -0.260570857875969       0.181110443736863     
 -0.350450224728718      -0.453585157560521      -0.151427124687525     
 -1.465065573435556E-003 -0.717982705283640       0.302461351523499     
 -0.511728547682202       0.156429313484154        1.01856687258434     
 -0.535030715254416        1.34568667889469      -0.692109034181384     
 -0.117897511950876      -0.356307060976707        1.06111268780302     
 -0.836385572686432        1.01159308364031      -7.854438146671341E-002
  -1.08521218484035      -3.311277830971465E-002 -0.447176546292441     
  0.220112091090340       0.757988649747664      -0.807401183390258     
  0.195988899678088       0.955478266491009      -0.807732018359013     
  0.119800602381350      -5.997711257468097E-002  -1.39995998838601     
  -1.04115990399080        2.63833981290221       0.637241176888175     
  0.181618781088106      -0.333627053171542       2.835042938055269E-002
  0.284060239485690       0.597131700612518       0.442781634701573     
  0.107663515649079       -1.10267711790259      -0.293977653271771     
  0.808481850870929       0.531045144053994       0.505609489274151     
  0.147571877533879      -0.755832038964221       0.521749192640682     
 -0.518012485940903      -0.310936266054829       8.182399250694153E-002
 -0.432809217483175       0.322375628829059       -2.18864594652715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.3055180466232       -2.83251648852413       -22.7982735314903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.02796311923355       -24.1893536257238        4.97236482232277     
**************************************************
     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
--------------------------------------------------
  5.817800890248920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04758220163731      -0.123310864376651      -9.216468219244554E-002
  4.809337555819145E-002   7.83738642567644       0.260072844924361     
 -4.049053893896813E-002 -4.410117075050949E-002   7.79359880146802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.94175315701438        5.24526091790208        7.00804381668472     
   6.97757609665485        5.54051994246059        7.12948150435127     
   2.55122518103091        1.46430179454316        7.47886681123211     
   3.22278159956309        5.51212841509207        3.12386991702791     
   6.69402749184526        1.54146997609926        6.93024134097544     
   6.88161272840051        5.31399476128088        3.17604851830687     
   2.87162936913144        1.78866221451340        3.54757209037198     
   6.88413406813495        1.21262014047451        3.03337125178181     
   4.85907030622023        7.42363253528732        1.42945552230779     
   1.04318888296307        7.30381780773307        1.51578000809334     
   4.84530590561624        3.56204684506891        1.20159267766053     
  0.734208423616375        3.59146910885124        1.38367122268275     
   4.83286339624183        7.39727951957982        5.35035779642480     
  0.928690547533486        7.23984875421951        5.43659074084450     
   4.82410378079810        3.54826756915226        5.18096297500109     
  0.646048641916733        3.56014723165764        5.39018168443514     
   4.85280741137110        7.48095100278470        7.26841161170198     
   4.78731281303132        5.48276182684706        1.22525413608480     
   2.99906749629521        7.51029016347904        1.73748419272231     
   1.09701024614676        6.95245353820231        7.32162299843469     
   1.19134224091568        5.46560202585585        1.67401906873402     
   6.86198501815422        7.19107019807581        1.28559356164687     
   4.49817119761149        3.25675202720236        7.17716501053674     
   5.16245221118233        1.40070508738552        1.13781338200092     
   2.83615650579897        3.20393823523906        1.62473809612959     
   1.32288355100069        3.63128775086673        7.24295195814805     
  0.535463442346816        1.47136010930813       0.903719109034173     
   6.91629974082320        3.83897790642792        1.01443620987713     
   5.07714896843474        7.11378232553062        3.42694042427151     
   5.06813093709228        5.44018400670000        5.46888779372767     
   2.82741319551956        6.91282574931060        5.23943321210748     
  0.619122711561283        7.55194242700682        3.29184577357635     
  0.411511868022280        5.48535892824591        5.17445320009031     
   6.87824658534709        7.61172291618068        5.46211854793705     
   5.23355185752619        3.59692303626860        3.13153504353650     
   4.68743975979974        1.42672577353642        4.99114351742783     
   2.90220669058824        3.77973551740980        4.73385402923494     
  0.346260667727208        3.44136775535820        3.47330072309096     
  0.956775033915305        1.39294926710045        5.38046308661256     
   6.91393753719953        3.55853447990967        6.00795753765329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.698519980833     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.361714385599372        1.18528168138295       0.441747132768027     
 -0.853109472719352        1.38647206079105       0.618480327653067     
  0.510270093645791      -3.964097499800278E-002 -0.401355870888115     
  -1.09072870576959       3.472163328999929E-002  0.524906363976612     
 -0.417728151978494       -1.68394613606674        1.22152960913009     
  0.846338007430355       0.521995150622579      -0.512462543667037     
 -0.761830504247196       -1.01308790287072      -0.436783898194188     
  8.679350439415869E-002 -0.136099056251943      -0.383002666107763     
   1.73174033963463      -0.787958547290354       -1.04421932902646     
  -1.90268122529449       0.561072031209076      -0.811174794499264     
  0.982257468151236       -1.30931973773344       0.808171256947081     
   1.25202655536090      -0.202391314391798      -1.932080386732971E-002
  0.938870844346390       -1.42289982959679       0.578372643413837     
 -0.603152074700588        2.23484486080586      -0.876874423762864     
   1.09495091788542      -0.287014059673901       0.906034294259922     
   1.04830530914360       0.370651303124382      -0.898666055027784     
 -0.982146914981806       0.118181424658726      -0.349379726435617     
 -0.931777635128149      -0.838778413043431      -0.206047062239935     
  -1.03333418471590        1.23559504852686      -0.201479931447570     
  0.316622096805784       0.579824924327501       0.416734105378527     
 -7.722510897447434E-002  -1.31095934052227       5.772696578113313E-002
  0.705022026904681      -0.632568789834968       0.474508557775652     
 -0.606941944605396       5.897129315373458E-003  -1.29477482731129     
 -0.186647646772051        1.93924299004403        1.06253815141858     
 -0.166396418595113      -3.046748983346648E-002  0.250936563611735     
 -0.665927645523561      -0.243939232122824      -0.316031949091044     
  0.450966497801582       0.865544975911958       0.683521196231789     
  0.124726848056278      -0.466804047031595       0.175901983048918     
  0.129749511311148       0.629821808958933      -0.194145873093678     
 -0.167619867418956       -1.04520360252485      -0.378998720186246     
  0.292623797736038       0.374580251343439      -0.447527416267404     
  0.426884909552845       0.369394641959268        1.61511873259251     
  0.298636323845820       -1.08504117196212       0.222254802919290     
 -6.356074730569546E-002  4.671457923018651E-002 -0.153135681661207     
 -0.511897566063574      -0.238343081684324        1.02750410519913     
  5.028235202743050E-002   2.18378124291126      -0.308860549289825     
 -0.422441981830540      -0.267553329676892       0.856280111256219     
 -0.325575398991425       -1.34847172776745      -0.664388754149443     
  0.887193054661598       0.911984470991063       0.171745726028434     
 -0.762953994619995       -1.17487373589703       -2.21059671495459     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.3948663872950       -6.96357200334511       -21.1954999371833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.74339273211417       -25.0991594889811        7.45711691094340     
**************************************************
     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
--------------------------------------------------
  5.817800890248920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05890718522745      -0.157755157069620      -8.377668965175687E-002
  4.812162706176345E-002   7.83876522903548       0.256282961054312     
 -4.047861950680297E-002 -4.408818843595504E-002   7.79130455509128     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.98373530348790        5.21687770857822        7.00334362286020     
   6.93443552238199        5.52281356033511        7.15128844911210     
   2.60399893115096        1.46043581465978        7.47565416224865     
   3.17683395054349        5.50271728062448        3.09621650848733     
   6.69155318495397        1.57367474761321        6.98191550623415     
   6.87198407465038        5.31905193281827        3.20771290797935     
   2.85887772142582        1.68910759961271        3.59041723221219     
   6.93350774694708        1.20271250322256        2.93361990319469     
   4.90466673327012        7.45858734893367        1.40257595477934     
  0.959477672720630        7.32502263370303        1.45563368166908     
   4.79901449518552        3.50406042447448        1.12657831756994     
  0.720941741165905        3.64687279299285        1.37068137707616     
   4.86951657870200        7.30631318790987        5.34600887399292     
   1.03126920361398        7.24228105913859        5.34064324928770     
   4.82268570383154        3.47131178092558        5.25710136574471     
  0.703486227087531        3.49524533500913        5.33488401605844     
   4.72606258373945        7.41835294509636        7.31754643112134     
   4.77450050043727        5.35325178076247        1.17614681547728     
   2.97643955667765       0.142537260107426        1.50579627983111     
   1.19464886051923        6.89581537688234        7.45325728163532     
   1.35221039996760        5.27035634781810        1.85038351880156     
   6.94661401238743        7.08049676517500        1.33491749059993     
   4.31150789750669        3.16926584602093        7.03346138733934     
   5.23064787040115        1.63604064866504        1.17605429567135     
   2.72979085582778        3.16916282989065        1.73028755542413     
   1.11551558185745        3.71606450025756        7.15238540498723     
  0.451622280205389        1.62088073948697       0.965372220954207     
   6.88151376331365        4.01143279594046        1.13088404556854     
   4.95676542701845        7.18677832375649        3.34302066885752     
   5.04491019829824        5.35039440346880        5.35833707175334     
   2.86983719021786        6.98603105731266        5.06187920755565     
  0.670346239517640        7.55160652359097        3.30614645629281     
  0.322189167348495        5.52144781235885        5.29154714842466     
   6.93390339831854        7.55952916479878        5.41381884262177     
   5.27112616055057        3.52862077609014        3.34038989352274     
   4.63107894139400        1.52496669741516        4.97402159139262     
   3.00458418109163        3.78207527446617        4.88243719506113     
  0.369545291719963        3.28348607529120        3.49597377567471     
  0.954738375107436        1.45325822883423        5.42859551821630     
   6.72257682326750        3.47780834554812        5.64032132591024     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.627230412989     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.247111893643255       0.723398775105960      -0.179522326823671     
 -0.213265884028391       0.233289381307006      -0.833969228701193     
 -0.262241407567129       0.488611147172504      -0.415530167193256     
  0.210201563436356      -0.667849205585725        1.11551063096133     
  9.091953689651154E-002 -0.758314494541427      -0.618651043322945     
  0.237126015584757      -0.530213287233434       0.532418681687812     
 -0.792356886831269      -0.266074598834527      -0.907844222777485     
 -0.107545279820329       0.630918382274417       0.915332772720131     
  4.659857040982228E-003  6.911139633761484E-003 -0.173036082054866     
 -0.356322669883800       0.774201378332886        1.09693884211908     
  0.920278655668353       -1.04694523348523        1.93559226882558     
  0.758232801598852       -2.08499384138863      -7.485645279820843E-002
  0.672070790230178       0.313308212589287      -2.613318139715014E-005
  -1.67799405987784        1.53325673229050       0.315556175704771     
   1.22135390423344      -0.442123181559103       -1.74130721370096     
 -0.485639766127643       0.503987868362366      -0.989420768225997     
  1.481689907767646E-002  0.378166482892955      -0.585681485463620     
  -1.45388187554731        1.04306341455430      -9.525289495965943E-002
 -0.847472267565734       -1.20080005321430      -0.256990678720757     
  4.001901378875965E-002  0.500060456993839       -1.00774445914276     
  -1.12290485822566        2.40992965363662      -0.676213991232780     
  2.631031826181920E-002 -7.121322504855049E-002 -0.161720226039457     
  9.447577564060460E-002  0.272249241003586        1.88038412671806     
  0.307561107818414      -0.820236656967924       0.218876602807415     
  0.710358327612880       1.261072766991506E-002 -0.951894950305491     
  0.130822114605676      -6.050345709181317E-002   1.22480982798293     
 -4.406696409697639E-002 -0.280931288074088       0.168670468361745     
  0.614364785448570       -1.15782098532167      -0.436145251049482     
   1.13073024820042       0.342916197933372       4.145633243261362E-002
  6.932405004334115E-002   1.30148830143988       0.512155873878955     
 -4.458615530272199E-002  0.318127672421792       0.497805007666027     
  0.518447301428300       0.101242475979674       0.948600431371258     
   1.10229225670342      -0.838014569093805      -0.718027961359977     
 -0.729879776718275       0.261146800424214       0.495316675482665     
 -0.496597336137103       0.325052645660414       -1.36795656340938     
  0.575080173455726       -1.14394334346980       0.603085103882189     
  -2.36067565856650       0.168018204094130      -0.312064145500317     
 -9.757268867414372E-002 -0.195398833172298       -1.01390844019632     
  0.868323799091084      -6.132534662919709E-003  0.333844167121032     
   1.04161889476306       -1.07436352108469       0.675487368871026     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.1770640997056       -23.8562997494738       -18.6887432443057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.55818640625954       -23.1389868231469        17.9939337875326     
**************************************************
     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
--------------------------------------------------
  5.883765362410087E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68153618391333       0.266099321261802       0.155002880528902     
  4.991264376820048E-002   7.95696941286215       5.366722434008918E-002
 -4.044917683672323E-002 -4.405612029739019E-002   7.78563744458500     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.64686319881279        5.88435828244750        7.26190691396383     
   6.64983451606794        6.17912476975204        7.20591301752741     
   2.67875182949641        1.66947854987538        7.38665542670654     
   2.31800682633843        5.78566903901566        3.40708862400795     
   6.48495326070409        2.07855801899976        7.32136100811959     
   6.36609401035908        5.52360590017962        3.30087531959712     
   2.50964101350109        1.69854818537288        3.53238474556275     
   6.17775825437845        1.92527072032285        3.32020957726141     
   4.58892526809063        7.86286030184515        1.47530894026022     
  0.732336133490397        7.90525202944691        1.34862071984331     
   4.47333838068851        3.90035935169938        1.39174233088685     
  0.794204144313447        3.80929050140748        1.40613574687130     
   4.50430583843506        7.82056762559147        5.28897078370668     
  0.590253560072681       8.536030821138697E-002   5.04107832975088     
   4.40677911776875        3.85013204569890        5.23802599807494     
  0.598371242205845        3.57749975782280        5.22798403033318     
   4.29870175451525        7.69034039150436        7.33294598794081     
   4.87052682187641        5.85790198935042        1.32057408208174     
   2.61585585899754        7.60161058596200        1.69114269439628     
   1.08644963351142        7.57510632129411        7.22902932267172     
  0.423065307634147        5.87107702923927        1.73943185915315     
   6.56020360212479        8.10009341864954        1.02216495736194     
   4.73025300307625        3.73128612004535        7.21296133013159     
   4.24738629723220        1.82359253535426        1.40163214384345     
   2.68691695654640        4.09207483960624        1.20454635575504     
  0.447110462956273        4.10181929035237        7.25731439270306     
  0.941339501056417        1.87476878569471        1.08326179033126     
   6.39418483528086        3.68065895451258        1.87164789920557     
   4.96605249730961        8.00886215336929        3.21122772633495     
   4.72305395297145        5.92266883560942        5.25401234505937     
   2.72303716542861        7.50503762220782        4.88095685964931     
  0.342936082713465       0.116634667233076        3.27618796044683     
  0.498016228281986        5.72781224207425        5.01529239400883     
   6.27815231786118       0.371734497388727        5.57928122877614     
   4.22392313765835        4.13361797204192        3.27352574136008     
   4.16312453923800        1.77780128283921        5.47745656246318     
   2.55244291518278        4.08774750469466        5.64091758875262     
  0.941858410480957        3.70205876697153        3.34610600525247     
   1.02814067850083        1.89163911808265        5.31874250384022     
   6.39471944614108        3.62078950140626        4.89806183034026     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.660971064128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07564336180493       -1.08537529055638      -0.188967972221113     
  -1.30511949699409       0.294186284108241       0.118729413023969     
  0.721278898764220       0.860513436374633      -0.591061479085826     
  0.828482550228297      -0.604847213362343      -0.270255811843793     
 -0.700416527405142       0.128998829493105      -0.259487782794204     
 -0.818536779183308        1.79380287698354       0.894569010264778     
   1.36881937250939       0.334511295653363       -1.84544881186935     
  0.274677970273102      -0.537979288012162       0.304838749019431     
  2.963858430495134E-002  -1.63471047085508       -1.67221951513267     
  3.093831290839559E-002  -1.60322252264922        1.08162895967392     
  0.836321451343643       0.320555634187521      -9.090921663794954E-002
  -1.38794762982856      -4.988320875580757E-002 -8.587853622200808E-002
   1.54106193933708       4.656804414401765E-002 -3.924798234216042E-003
  0.205142464939928       -3.33899524245642        2.11919926548328     
  1.513600589981082E-004  0.156507596660112        1.08319105545093     
   1.02395691870080        4.90283796060273       0.663039841864789     
 -0.690109045075059       0.403158199506844      -0.601348959434563     
  7.567524668897752E-002  0.314244382817869      -0.106981344816217     
 -0.192489879955541       0.304602986088910       0.305435414678954     
 -0.859678537823865       0.919728662080941       -1.06328855860614     
  0.964116579244135      -0.784800166718289       -1.09598859102416     
  4.737458643886911E-002   1.33044150273908      -3.644860117352144E-002
  0.540894043492613      -8.381034859411200E-002  0.225224513219030     
  0.354005713238449       0.909742358606111       0.167627995453067     
  -1.66231679759696       0.498134359460487      -0.703661309698360     
 -0.436686072274688      -0.907387525260615      -0.620085245568754     
 -0.754225341915786       0.473427615730343       0.351788022332241     
  0.886088624632380      -0.236560177886012       -1.63004028540704     
 -0.580361458061832      -0.831457496352503        2.67996353590443     
  0.552584603055529      -0.717001937956678       0.219386756818132     
  -2.20919251084353        1.27992876382350       0.317848684454780     
  0.472729599597628       0.609083450300515       -1.43755907024820     
 -0.768210223805369       0.506431576038359       0.255418398044084     
   1.74937223973065       2.959964583038131E-003  0.618226236993336     
 -0.247240722456159       -1.10979847653031        1.34232315570396     
 -0.482443623811813       0.938724846352747       -1.70821268036904     
 -1.569116247175466E-003 -0.371698296255719      -0.615845169756956     
  0.499038924026085      -0.874883200507209      -0.430543195283055     
 -0.409896890195580       -2.43556196825395        1.08601410511378     
 -0.570482348702251      -0.138776428768991        1.21964423090138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.2924976433860        9.03091326789795        25.0990295901449     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.2279940308572       -1.84956136382617       -17.2555276606241     
**************************************************
     Configuration num.    578
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.883765362410087E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00324394305290       4.259182803587279E-002 -8.989496941839069E-002
  4.704613470436101E-002   7.63051181341070       0.210138248747081     
 -4.230905819249114E-002 -4.608185142853422E-002   8.14362648312896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.21922909148382        5.75648410409075        8.11073386963233     
   6.38848594997548        5.36636902413498        7.84471163135512     
   3.05439787185750        1.93891905223236        7.46206770418254     
   2.61600892805356        5.68963103546907        4.24040500245314     
   6.90677063747452        1.65644170390186        7.54726517308059     
   6.45672510465795        5.69649797150603        3.83986002057573     
   2.75027918554490        1.97390624834696        3.47539157796593     
   6.64646229690600        1.93707709475329        3.48162593990892     
   4.81923766509857        7.60767209219930        1.65894072066442     
  0.650571633483469        7.59965852936777        1.91672787264846     
   4.55749752193951        3.82774902806176        1.69601114573955     
  0.744057792053020        3.80520446441947        1.81145227620531     
   4.71407556999579        7.58035447109768        5.91213434674058     
  0.696536576206993       0.115025243559704        5.54595901082131     
   4.71115262913771        4.07061315765638        5.80183287176161     
  0.607292978870016        3.80627738561185        5.97955128493911     
   4.92444957234436       0.133232552257304        7.58570998035716     
   4.66248025520631        5.67964966059527        1.44022799972688     
   2.70613013499260       0.308909059753069        1.12538255182157     
  0.240822441431785        7.21232980412725        7.76183340535012     
  0.980385802674783        5.71251724102515        2.03505742178021     
   6.77805540615858        7.52418952603931        1.88286630732736     
   4.87104814039384        3.55134242503036        7.73923631661103     
   4.74880844986647        1.76902247365348        1.75915221719292     
   2.72137956480059        3.47833611298497        1.45222217149243     
  0.303485887079938        3.87893095480273        7.93793656145348     
  0.529662632975431        1.86997908968569        1.60133649872555     
   6.67200772213623        4.01462200058710        2.08760511310676     
   4.35239466429085        7.39530995575338        3.71759464858442     
   5.01383468078710        5.76648830223987        5.78858200888051     
   2.82784589908808        7.57316698801097        6.23129835268323     
   1.25093081161399       0.147740752479143        3.61581127863946     
  0.397732228606310        5.89417978862205        5.41715397775735     
   6.76458439389658       0.485903136621737        5.16244168702845     
   4.51696573019876        4.11355461314544        3.69698592309123     
   4.61597694603089        1.91011971242422        5.55697392825559     
   2.62340788908770        4.21094153847976        6.13330919723826     
   1.13478522555194        3.53149552496709        3.90836346297030     
  0.867301458340731        1.97017446586266        6.09084585897519     
   6.65784418989372        3.63860767023690        5.58362437034995     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.660752691161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661355182978098       0.637907196433700      -0.162724377960786     
  0.892522601108011        1.25165180726480        1.21908836347591     
 -0.715138763759881      -0.590696519993371        1.16714432889145     
 -0.510643340836069       0.845649059053672       -1.26801081045742     
 -0.382389977306407      -9.303583110859770E-002 -3.903468061830780E-002
  0.759751456069416       0.412540113848244       -1.34123948129123     
  0.661500819313800       -1.44012876421601      -0.296535448860074     
 -0.163996563872628       0.723372662136375      -0.402785044527637     
  -2.22196879246580      -0.715208132144031       0.284175521173045     
   1.72691845465458       0.622204467168713      -0.268764599902882     
   1.65879032843433      -0.262529779459645       6.293110327561328E-002
 -0.491694889472064      -0.815034668909106       0.338194891749670     
   1.09646471322130        2.01342874416503       -2.32605053972392     
 -0.295383880242101      -0.483412092209935       0.627937999654207     
 -0.620772070127150       -5.31185258669505      -0.444393556696436     
  0.415031831740286       0.416295605879159       -1.76737078887913     
   1.09742871321513      -0.101345787480066       0.587436637677467     
 -0.518313944234861       0.255079326141113      -0.318952962557226     
 -0.216976383212378       -1.11861808163547      -4.880630895620247E-002
  0.183350940391493       4.432732750964991E-002  0.381719132926844     
 -0.164990281066417      -0.184414827114574      -0.140710653150088     
 -0.407990947225759      -0.270821727516896        1.05766458817698     
  0.225631243828105       0.257113964735825      -0.184708525555083     
  0.904054343245895        2.32566379828411       0.340152778210323     
 -0.809553067509008       0.692623229645516      -0.518933061955300     
  1.446556377089007E-002  0.713406525968928       0.132514241281845     
 -0.766871965673210       0.375414277383997       7.460752986217775E-002
  0.485398295853603       9.522873103561119E-002 -0.265991471391820     
  0.803365238238148      -0.195325026110607       0.470092452991745     
 -0.488305616300299        2.10740878325597        1.25131136309640     
  -1.46961673342091       -1.13211392057092       5.229762904040647E-002
 -0.657058852527041       0.531672701509200       0.213319325701212     
  0.484837951666036       -1.51390578634732       0.650066173257205     
 -0.115561040325400       -1.14891025483077       0.691606833287965     
 -0.476697261089691      -0.286048555118005       0.671953567601400     
 -0.980600847802278       0.559441870940419      -0.349959910588643     
  0.590969761245570       9.884253860475242E-002  0.651189179350916     
  -1.01824606884859       0.707138487455765      -0.615109092858101     
  0.479139005689921      -0.508350154814521       4.671274322661695E-002
  0.326631197704585       0.507756627550161      -0.213796983928722     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.2934336113892       -26.6562990054261       -58.4173116233471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.158966905272099       -15.6281217023001       -9.83017028712004     
**************************************************
     Configuration num.    579
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.883765362410087E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03062623164343       0.158125739362276      -0.169334447322667     
  4.716392036610859E-002   7.64441488353892       0.204306405512704     
 -4.235376136026248E-002 -4.613054087763536E-002   8.15223092663318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.19098918858257        5.86095289996332        8.16181474327519     
   6.42871636744732        5.53294283585098        7.77996650299781     
   3.05212204801781        2.04080219773615        7.52237480470299     
   2.68817991935003        5.78605515671261        4.20965164665972     
   6.96804533481804        1.78032693904441        7.37758149944391     
   6.41683425032154        5.76149574756686        3.82406264761741     
   2.80620208161435        2.10864335338990        3.47342289655741     
   6.68162988153452        2.13019599966897        3.43356644837675     
   4.83055242420188        7.58168847082562        1.52410088064467     
  0.768738711772348        7.63659188065963        1.93096903128309     
   4.60683936508688        3.86807073317719        1.73257593886504     
  0.753390357921941        3.85860735334188        1.84858624155727     
   4.73854184203113        7.69172553628088        5.74168138758172     
  0.703723320989758       6.166721659695125E-002   5.68668895843185     
   4.70857216618651        3.85044360908101        5.70259234887568     
  0.640682720094778        4.00157191373338        5.83656191620803     
   5.19656410628292        7.69649178146063        7.72920861804461     
   4.65305867390039        5.73064643105013        1.31702510339247     
   2.55971445348190       9.798772983148046E-002   1.11541296652039     
  0.279309236732280        7.28058331878832        8.08313973982507     
  0.964527981824811        5.74005650089818        2.12221184149243     
   6.70364454944793        7.54024419481983        2.14528879724909     
   5.00092246076218        3.50519480351042        7.85199046321443     
   4.77557155561058        2.05721445478901        1.70791479960749     
   2.66908245710775        3.89907768744160        1.36529984495070     
  0.247499063933817        4.07975814855195        7.94937272227720     
  0.601296666621160        1.96128459030814        1.63045272791490     
   6.80753610461314        4.22575004608645        2.17330121075582     
   4.49838662489356        7.60014274574811        3.96395361619524     
   4.90774699311594        5.77199779106027        5.81182192318217     
   2.56540150385415        7.32788412111859        6.25806284552918     
   1.27560105334850       0.206641979859932        3.65969594122896     
  0.460597523390995        5.70943805415681        5.67125710374720     
   6.81279420789755       0.402656852052433        5.04705358509006     
   4.37727447750130        4.11598368536435        3.78340379508938     
   4.35872997527186        2.01826143359539        5.43804311098925     
   2.75110168568357        4.33334316236323        6.26529401209575     
   1.02545339909560        3.74728653457164        3.86410891031161     
   1.08761982494406        1.98559294629136        6.13475979498438     
   6.72718834414265        3.65370866241869        5.48913130860890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.905984346376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.873694726512814       -1.40400404626888       -1.08994343535046     
 -9.267536163249215E-002  0.458668201821365       0.466211388869473     
 -0.750032647798604       3.277195246244215E-002  0.927203813128583     
  -1.10177955074582       0.802399349496342      -6.206661264243905E-002
  0.127027204237709       0.569448136440710       0.506270741011795     
   1.14920467384293        1.17478439801296      -0.156821097288715     
  -1.08818975998480       -1.25312476687233      -5.609525001435169E-002
  0.639089980463854      -0.814552173968412      -0.557260428856006     
 -0.295647167250715       0.747854435534035       0.950271835240496     
 -0.904824700465960       0.189908328790228       0.401751335703848     
  0.398067296497429        1.43338166919297       -1.29371240436491     
 -0.926869596471266       0.457347630595098       0.200825466180439     
 -6.410717758347025E-002  0.208103446623613        1.75033882171844     
 -6.133581664775879E-002 -0.736886465718736      -0.370765007512526     
 -0.324891470369542       0.689938653357647        1.30154140227718     
   1.23420153804093       -3.21758000605548        1.17384255215702     
 -0.304942503796470        1.25922029536227      -6.665720845354575E-002
 -0.103372930348174       0.445743806536290       0.659299966210581     
   2.22178966149389        1.36631078636155       0.551287008886984     
 -0.889290808684553       0.464520307170615      -0.725507581883409     
 -0.368537651007640       0.507931418217244       0.185650305687119     
 -0.105485911649403       0.638594707314712      -0.309547593494741     
  0.338383242508219      -9.574847058442609E-002  -1.16405747134442     
  0.220601558756307       -1.65522552917020       0.952470581514681     
  0.727755248645268       -1.40828240585562       9.711547730857895E-002
  0.690934030629241      -0.610454740701122      -0.305451146179101     
 -0.730433514806471      -0.256290233123420      -4.932029238572343E-002
 -0.762843167934593      -0.752374595473142      -0.534553291354961     
 -0.605639501222664      -0.288440224175625       -2.17498596380678     
  0.897674050557388       2.240342480199467E-002  0.156285380481742     
   1.55898395743360       0.583444470342867      -0.111906446986460     
  9.265956899467048E-003  0.481280129817695       0.527298407505245     
 -0.712382356076696        2.76450027371070      -0.572179731817236     
 -0.312047284429777       0.390979923669366       0.896444147391315     
  0.208052110089307      -0.294103660582240       -1.08510979078338     
  0.310797942561664      -0.579731313201812       0.182487765429310     
 -0.177675034901229       -1.16911822519519      -0.782571719248840     
  0.601560849585888      -0.633182140897593       0.216447637703494     
 -0.860945338791690      -0.266471782683467      -0.305911326922602     
 -0.666025979248773      -0.248448807355345      -0.328315601302556     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.7558632569425       -8.43977510379121       -54.6945486069583     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.0627452824578       -15.5710962000447       -6.10036081460567     
**************************************************
     Configuration num.    580
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.883765362410087E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79339334094558      -0.207478229878932       0.167441316742890     
  5.015787409661975E-002   8.06246011657976       0.135099836633956     
 -4.075924748809907E-002 -4.439384064138437E-002   7.84531968937064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.57867249585461        6.21443640087979        7.69258258414839     
   6.52640474626052        5.99052928484923        7.93985701757502     
   2.26098315678171        2.03638692001235       0.244864229604753     
   2.67979319382176        6.18965722422266        3.59960443742159     
   6.62810444850335        1.96438744927427        7.91291192978316     
   6.41524972509213        6.01858583583660        3.95309301664009     
   2.80372358437926        2.08609729558606        3.76417072005542     
   6.51824028335083        2.12579540087819        4.00914320664975     
   4.54255083581498       5.718099471671484E-002   1.74458060507402     
  0.651485253820151       0.175575319084236        1.99978310300279     
   4.57077162563307        4.10088952696003        1.90939652958817     
  0.721927744773946        4.34180665155882        1.83428658486242     
   4.58541621900791       0.143462914447364        5.84256851521070     
  0.836975715843603       0.178594500205176        5.69415712340604     
   4.67344243480156        4.00071542047305        5.95653305548544     
  0.862282695194066        4.16054423220505        5.62080318682950     
   4.68974481919506       0.485460250574001        7.80893036921874     
   4.56840741765513        6.15413013247239        1.39681094771787     
   2.61532628739117       0.306037785812491        1.70096145589819     
  0.759980342498798        7.75337623958142        7.89049874186868     
  0.664240527782694        6.32608581803759        2.16838525056789     
   6.47417143143990       8.495039919608913E-002   1.87837086884680     
   5.15683537249709        3.78122138001283        7.90472365000641     
   4.64859821710394        2.07713881566808        2.33678444300423     
   2.57508575681444        3.98999594613039        1.69082424336350     
  0.475074583545635        4.39549588391870        7.52143316277598     
  0.554972082665069        2.21818594670695        1.61163221123719     
   6.57958019346923        4.10834611168537        2.24344368866814     
   4.56211935628781        7.76666848533053        3.84654676419572     
   4.44132546925707        6.18863129581793        6.26285196028901     
   2.73245426165866       0.434185979176069        5.91558992313544     
  0.796917836528473       0.581356769384562        3.74307524492905     
   1.43933590102140        6.13425299393718        5.53361007793999     
   6.69544317462151        7.63748581839803        5.92324823511722     
   4.31482360842124        4.51780650620891        3.87766083751535     
   4.95860471578350        2.02021372540557        5.65526661753479     
   2.68858559334700        3.62299041368677        5.86353311868027     
  0.959286696720226        3.76833480082536        3.76902789072187     
  0.478979109068064        2.05017787633433        6.01508598124152     
   6.55986322616009        4.07854627939676        5.69802698903384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.388648822467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.185383313667413      -0.298565593640954      -0.576946757843647     
 -5.522624367197835E-002  0.316411587562087      -0.721350360445134     
   2.79781132236425       0.949751516480498       -3.69600096696784     
  0.249076234466727       0.136403419453550        1.20844865400441     
  -1.40620737273807      -8.550135080550322E-002 -0.484411025047863     
 -0.544924334244473       0.453099119752826       0.561774577966874     
 -0.637115189849151       0.369198064645113        1.55807674946628     
   1.60292144141676      -0.512308410188130      -0.875328728962346     
   1.08951957959517       0.568361572479340       0.904107235509439     
  -1.12072752825954      -0.581368350049202       -2.71803350094126     
   1.23551384096781      -0.282756565168272      -0.591462250939765     
 -0.863711854136422       -1.60616583364976       0.365765212816638     
  0.561216937243768       -1.43741290199256       0.202773119354819     
 -0.588770611100399      -0.863802850113052       0.521533932072374     
  -1.03895685470643       0.532744860018137      -0.108840529792643     
  2.093187317010495E-002 -0.990520141396043        1.36749434997477     
 -0.363696378649194      -1.586663089836913E-003 -0.967904252600101     
 -0.434447254507580      -0.679100890990632        1.20004175838007     
  0.168861594225727      -0.912829999491128        1.09084099426436     
 -9.949470755192309E-002   1.08896219318171      -0.786046622898363     
  0.240218961452400      -0.755430965586176       0.601998102897336     
  0.486186625648745      -0.629134987452861       0.669204591954182     
  -1.24967126307947       0.594859243606368      -0.225085756998565     
 -9.574436650300890E-002   1.12505233568469      -0.284330745562190     
  0.934164202843727       0.784603704556226      -0.271221004630585     
  0.462490703402270       0.502439644147543        1.50071682077239     
 -0.338756329662080      -8.636997565992326E-002  0.515907632443791     
 -3.475901686812905E-002  0.464088903412691       0.315746973788958     
 -0.287801880851645      -0.314807184051463       0.769192040327318     
  0.393396789877568      -0.898059970307765      -7.185435063874462E-002
 -0.585499087678125       0.152154152238153      -0.389379141769759     
 -9.092447492245079E-002  4.009768822436137E-003   1.58811689796238     
 -0.956487835453713       0.312018166631115      -0.326430915475989     
  7.424126592914258E-002  8.242427591548820E-002 -0.298192044630546     
  0.554647524639539      -0.417117360875728      -0.261550431015868     
 -0.479047810773204       0.403862128269125      -0.462178647545179     
  0.762485957200643       0.128745809948207       0.938640300940546     
 -0.528804879410444       0.940726758819752      -0.640712935113440     
 -0.196757405257581       0.364195493975013       0.265608362740256     
  0.542969137000005        1.03736007311231       -1.37516774042994     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.47503406093815       -67.6838126067253       -11.1933118256586     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.7816288043767       -6.58450079134360       -19.9808005485411     
**************************************************
     Configuration num.    581
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.883765362410087E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75616121018972      -0.193713597459798       0.204924580149876     
  5.024026131850165E-002   8.03823870065248       8.952193579848679E-002
 -4.089252113759238E-002 -4.453899859991827E-002   7.87097213515421     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49006856251576        6.23418208945755        7.65706863494209     
   6.48417402278421        5.98445371986624        7.91246869028026     
   2.28371224097420        2.05766742843824       0.333073439247561     
   2.67338400517389        6.22690542288930        3.64361552253079     
   6.55891477108883        1.89586423287477        7.93526438654887     
   6.38627008738553        6.06812417698177        3.97629680905571     
   2.79601512078280        2.09052881921349        3.76464293952349     
   6.52559401091171        2.08481975440775        3.99361347716470     
   4.63424850246538      -1.881016241849079E-003   1.77571795561905     
  0.645794671902906       0.213338019786322        1.87172671995159     
   4.69797578542470        4.13508144239966        1.91227697841132     
  0.683771043617972        4.19826237889530        1.90496254207981     
   4.59515716028637       0.243862148899868        5.93171969978876     
  0.823351727835728       0.222631981151077        5.74075088601448     
   4.59571146795248        4.07330624824941        5.94875877880311     
  0.915358322292704        4.16105919292629        5.69351104179064     
   4.42111145337979       0.501398868707469        7.84636414326678     
   4.66960578797173        6.08002581989436        1.53526906413543     
   2.58796862859612       0.211831323713851        1.86875444520106     
  0.590510943483033      -1.977572830622867E-002   7.68085757054305     
  0.716884485711557        6.29049144626460        2.20275352779465     
   6.49118206729138       9.508410509297774E-002   1.86263055919443     
   4.85986079007062        3.81534792790119        7.97116135550488     
   4.57071570165141        2.22382956856293        2.30964275127584     
   2.73385623355807        3.95443746306545        1.68973912511455     
  0.655458764997732        4.43573742346543        7.62468472703463     
  0.529838055281673        2.22495006488380        1.66929883159740     
   6.63202960184478        4.00382728490116        2.35688028237325     
   4.70245830896864        7.74405137447683        3.96382239398989     
   4.38548081810662        6.28526189325297        6.21370523921949     
   2.58233489918496       0.587515462600815        6.00054608432954     
  0.759954534450167       0.671237971910913        3.77772548070151     
   1.27201426258104        6.21261950131080        5.39579408874400     
   6.63395246774173        7.65159547859652        5.92872511333623     
   4.40493519371662        4.61602265885376        3.95364093026142     
   4.90454371484539        2.11938966518752        5.86193077163114     
   2.71151693395834        3.69441883552287        5.88007998603209     
  0.951124483099562        3.83568716009672        3.76103020048354     
  0.463073468314488        2.14270510463906        6.18136083143083     
   6.46938008524600        4.29019544662135        5.69542698292654     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.784840186199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.409461683989869      -0.186640000364373      -0.328147158492488     
  0.120868611012230       4.127409553657510E-002  -1.23255575689553     
   3.29314785707064        1.27513662059107       -4.02821648763354     
  0.402232083100169      -0.300331245839722       0.387342427164268     
  -1.46370447910396       0.585377463537107      -0.314520984462024     
  0.360124941664634      -2.349098132668747E-002  0.845123860599171     
 -0.851032767053316       0.582342385525881        1.54643021620305     
  0.882056586252592      -5.878550285047750E-002  0.253420347104692     
 -0.708841875768126        1.04084971503216       0.923877695122619     
 -0.769811346395745       -1.15582897199483       0.523628500003618     
 -0.899238533214285      -0.269572479740717       0.871256815713339     
   1.55243216057733       0.516355866360758      -0.174122833427153     
 -0.440759643972342       -1.66961011844828      -0.193994081205287     
  -1.50550146760921      -2.599270405788377E-002 -0.497133271682833     
 -0.171968168639150       0.834678464795814       0.320390967922465     
  -1.13073019830301      -0.556446256536390       8.694179820536063E-002
  0.390947359524051      -0.336680123671262       0.406834242322047     
 -0.355568582171030       0.371737953368237       0.252347667500400     
  0.575852320971054      -0.394906540786653       0.229528730744215     
  0.328732083000894      -0.880279897844378       0.830572433119903     
 -0.187503030937157      -0.431588846270732      -0.387166417428415     
  7.626889009719746E-002 -0.249646458685666       0.336311967420063     
  0.782371136820426       0.210183301163148       -1.41558831463573     
  0.780837326831998      -0.715167927785355       0.187698019533604     
  -1.08500176452721       0.911801170152095       0.231845490665463     
 -0.402737362896290       0.805560369200596       0.949347052971985     
 -0.532061671443097      -0.257271530973892       0.213362358002865     
  -1.17557791261727       0.322348112794417      -0.539718934841011     
 -0.702551151912639       0.836825541915154      -0.542464974421742     
 -0.288306262845411      -0.608674926245145       0.784652416580867     
   1.41461705683360      -0.336746751035919      -0.796927641583701     
 -0.275611053031453      -0.126623804436853       0.276765415075150     
 -0.467510934274519      -6.220189929219249E-002   1.05163344118948     
  1.455121599435353E-002  0.514153390953795       0.433409717788384     
  0.131638652795786      -0.702246020949009      -0.345259879169154     
  0.638889019868771      -0.514432711789728       -1.71306613561987     
  0.350724458181626      -9.260471783361503E-002  0.595574405904454     
  7.123479579114228E-002  0.222227853223907       0.640035361728228     
 -0.202959527625901       0.564329669782803      -0.616223939172546     
   1.03970601161885       0.329725384039906      -5.472007273108234E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.52382952732279       -60.8999285587727       -38.2339843045903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.3438405489597       -8.00132899980354       -27.4112494938241     
**************************************************
     Configuration num.    582
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.904801211899908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03339991469005      -0.308606660448863       5.243599636771541E-002
  4.927632143965077E-002   7.86470217605288       6.419805210409632E-002
 -4.062814938993212E-002 -4.425105223284569E-002   7.82008599261775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.24909418906424        6.90749051070643       0.507229398166620     
   6.47230629688988        6.65028371262801       0.287615701528248     
   1.72590497294305        3.03905573062758       0.640767794003194     
   1.86221427175945        6.66501999288180        4.30001759702324     
   6.27548705054350        2.75016731062467       0.299217762655191     
   5.78821984288615        6.69473855300282        4.35222779716757     
   2.49499142052059        2.83172828091904        4.48309553235594     
   6.29512724647506        2.60465650296796        4.22225107854068     
   4.11132164535655       0.995579357296105        2.35270490520246     
  0.103182860707042       0.963100117371098        2.28186809109317     
   3.98706065292268        4.80513874742213        2.28007182889548     
   7.93136324276880        4.77294168215293        2.29028530791585     
   4.25085266904613       0.940508112044901        6.31851297209732     
  0.292788538109435        1.07069959958473        6.08752757573992     
   4.14939030628697        4.74779993119524        6.42920412772951     
  2.022065075252989E-002   4.91286236336337        6.20518670494274     
   4.46536686815766       0.563810615293442       0.466351128728637     
   3.80450539981238        6.86267794657323        2.74836457139787     
   2.16556363482692        1.13739212003883        2.16855297178695     
   7.84987892775790       0.684222669710576       0.478359529763925     
  7.491224221310988E-002   6.96307176389703        2.04123030979607     
   6.08961379933777       0.801489448372204        2.60015379181752     
   3.61225427256553        4.93684266951774       0.440430282947252     
   3.98627976057790        2.89293040448885        2.22861051249098     
   1.94360573031073        4.99052595792383        2.60721864711789     
  0.281522350551387        4.90765660734207       0.359004644178322     
  4.896217266155949E-002   2.96154005759447        2.14446854599903     
   5.92029606970052        4.71271770183471        1.79058188256458     
   4.02220101647548        1.11692731275570        4.42674131360526     
   3.62897244664064        6.84079665751160        6.21226287352315     
   2.12265868198953        1.32744971268149        6.90098167231795     
  0.621672317590618       0.994570863662300        4.32932796952711     
  0.245477579733862        6.89234502374891        6.09670140019506     
   6.13758837829942       0.210559987671658        5.76223648100627     
   4.31936469150993        4.50514719516400        4.35508244016105     
   4.73635442086241        2.82303291067624        6.44218281406433     
   1.96956954089118        4.59869968973032        6.06635761535056     
   7.73752231379730        4.39691790609234        4.16729831213520     
   7.76242645029198        2.59386361855769        6.20374985045532     
   6.13643869334161        5.13276008620435        6.36978255160184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.343600874556     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.376682568442548       0.909022074913625      -0.518008070965205     
  -1.16340245420619        1.09890283699650       6.829162725176860E-002
   2.62526568167058       0.221786929443564      -0.743855502071678     
  0.963146375937640      -1.421033647108970E-002  0.613749877538628     
 -0.284574091691810      -0.470178850389141        1.36926375294918     
 -0.436847432840274       -1.86854518626876       -1.47610983678361     
  -1.05584541130599       0.597121310592112      -0.448740579701843     
 -0.469511906175508       0.246077984294238       0.282643161584408     
 -0.228173007189506       -1.48570390497135       6.348102951240038E-002
 -9.537605651994430E-002   1.48270717932596        1.04248390113335     
  0.348874265010364       0.140493265398570       0.904675881497208     
   1.19430966389197       -1.76455282228114       0.520249680391674     
  -1.37592254162222       -1.74879185304136        1.03466790974694     
  -1.51323410816372       -1.35028460889086        2.16719759575811     
 -0.836178992746819       0.602822261361108       -1.07074059240441     
  0.463943359890239      -0.266908654865208       -1.01612825805525     
  0.412623623098182       0.542375247083183       -1.06515523380887     
  0.508117802488223      -0.436148335104205      -0.471099784591394     
  -1.21252227120809       -1.08906564091378      -0.278285193866672     
  0.167405532687647       0.890804910048085       -1.94376407485641     
  0.343367762557263      -0.815061993742645        1.54244796633556     
  0.429346036262086      -0.222383205452173       0.338957273252538     
  0.627870948541758       0.162972877663678      -0.824564001451632     
  0.319450124116278       0.424501226926714      -8.811862536276556E-002
 -9.226280765489495E-002 -0.418435138238032      -0.143428013387572     
 -0.822857000512735       0.666139513423911      -0.985617894739957     
  -1.13533692732389       0.130884973689329       0.910882499089170     
  0.809277837640771       0.426422526286537       0.490896128564646     
 -9.673774316108029E-002  0.216958924702765      -0.541844229896894     
  0.505135671498157      -0.452482807104461      -0.250779693719122     
  0.292486348155156      -0.305787057463661       -1.59674632563843     
  3.712891623050197E-002  0.300332379617052       -1.61572339039676     
  0.909621536765463      -0.386196647761578       0.870903481768605     
  0.476930215349625        2.79485175632578        2.24155759058604     
  5.355915453959961E-002  0.337509825944836       9.639048239890601E-002
  -1.02910610516621      -0.309305952357540      -0.562153823819089     
  0.361968247569996      -0.267726480186654      -0.424826269281255     
  4.796106122335674E-003   1.75264559707774       0.695601193065627     
  2.511680752807820E-002  0.526878953952457       0.463966562371706     
 -0.441750560012422      -0.783937817928664       0.365612405336148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.9765825977196       -26.7052201161361       -15.1066770299382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.7186733771028        13.1193826411553        1.34601673643781     
**************************************************
     Configuration num.    583
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.904801211899908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81962767090869       6.814262824640664E-002  0.207024222984651     
  5.053995409906607E-002   7.85915260757269      -0.187492130311640     
 -4.036314501190416E-002 -4.396241682241694E-002   7.76907808170308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.71206076418761        6.83543392199543       0.477231945379629     
   5.75419992807926        7.00728876161350       0.692645930335136     
   2.10750187570868        2.82291466552228       0.669220260544416     
   2.06005579611305        6.72692416142465        4.12637381809601     
   5.93756893122342        3.04413941961070       0.571906333541683     
   5.78316647170460        6.98396243518943        4.51734408658690     
   1.71647962020619        2.89628272263945        4.37467898230506     
   5.48928073957669        2.85929248097131        4.53879464771213     
   3.91014161424719       0.872732623982027        2.51727036643435     
   7.77863142472038       0.910413356161299        2.93586653870901     
   3.82455466130402        4.98804703603745        2.60251766245424     
   7.71914288238237        5.10737199473579        2.69825496995894     
   3.94723040802427       0.916459368962209        6.49309883718625     
 -2.793682568502946E-002  0.884507675704812        6.52456527298846     
   3.65299232183565        4.91806029917469        6.50060153140369     
   7.69972371294698        4.95107596025774        6.47065924666153     
   4.21031706479791        1.33220380130977       0.745008989282455     
   3.61747811916283        6.94027545753067        2.00061766942334     
   1.91235352858527        1.12708681037969        2.28014826934490     
   7.37214476329255       0.866902026177014       0.936025505720235     
  0.161346935745359        6.90100725527853        2.58086736973578     
   5.87105725617434       0.956967513685635        3.08462508469023     
   4.07492020103741        4.53095338181406       0.677990464166574     
   3.79898418613605        2.92787253709299        2.90103330449549     
   2.02085622582559        4.76172357841934        2.39989784251932     
   7.21349137009728        5.50326019193897       0.795209968239103     
   7.32558036314850        3.14957641782242        2.68031024701193     
   5.76803910302992        5.34936087404943        2.91054335153158     
   3.64806634545102       0.765929369457647        4.51410169562966     
   3.85704902202521        6.84978025922074        6.68700944037796     
   1.81410074171893       0.730257945089099        6.95921748292322     
  0.400551561899029       0.869492628410983        4.59731209069122     
   7.51714649228167        6.90457498418093        6.39004463843303     
   5.87282826043010        1.34047385625310        6.47206926409672     
   3.70035013585245        5.37591739519485        4.59636291796468     
   3.60627559448779        2.86577545466071        6.00032285034427     
   1.94964639871481        5.02874842194197        6.66151960409420     
  0.353282501723759        4.93089461425758        4.36113112433805     
  3.104369206984393E-002   2.72340419700317        6.63964533513634     
   5.70363128438526        4.66659287082894        6.17681147137776     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.334039509289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.199059456371240       0.702100237876129      -0.147558935390163     
  -1.31382818791933        1.16185698949355      -0.643922953852359     
  0.278770771880642       0.186475682464025      -0.467452712360202     
  -1.44018984522071        1.85107063071920        1.26955170960913     
  0.241323561257447      -0.106980659343238       0.704721417665952     
  6.154755612868058E-002 -0.791698712938288        1.07930280104979     
  0.831356318306853      -0.597669897112760      -3.207868134623577E-002
  0.657114235264568        1.11118940685421      -0.159480700213948     
  -1.15944832690760        2.10798361995788        1.95704725005556     
 -0.541189507756970        2.18494557693064       -1.79251958695212     
   1.67888527055086      -0.942196365927180      -0.828516597218655     
 -0.755492421604065       -1.19730273998482       0.148077875481903     
  -1.48236881919752       0.216191722588413       0.902651950624370     
 -0.378779364557604      -0.653680304105498       0.303993129716050     
   4.60418993189722      -0.504093275549349      -0.534360073987276     
 -0.544302323595945       0.838245759005976       0.697706830136420     
 -0.128877573596926       0.379835581085902       -1.34840574526279     
  0.225525968469692       -1.12769157543575       0.853277534879476     
 -0.422689656572992      -7.078806154508969E-002  0.304099248733164     
  0.546122995633751      -5.869731079213000E-002 -0.209572785299861     
 -2.514010031843216E-003 -0.891970212904612       0.148427105314404     
 -0.341050463361982       -1.19301049642073      -4.504295100065264E-002
 -0.353161038238449      -1.468597395475584E-003 -0.363692497010865     
  0.199166148803833       0.356580984116829       5.936099802913660E-002
  -1.90255036080042      -0.164830326190328      -0.507023669994878     
   2.88823890786531       -3.39804659159689      -0.727342584172513     
   1.26247468630626       0.144238320485950      -0.111186719208546     
 -0.611819474404374      -2.360959093362802E-002 -0.177831293319559     
  0.307055718523077      -0.824246706786922      -6.436024135158620E-002
  0.701485832636206       0.827964813668892       0.186130239003097     
   1.12454908750007       0.464663795072384      -1.165491195651295E-002
 -0.143991803472197       0.570049678735774      -3.425489179026338E-003
 -5.494815592313104E-002 -0.575934408212124      -0.281145770585211     
  -1.33735149553498      -0.952709003555120       -1.09035024459927     
  0.519436370622267      -0.965077128369164      -0.902883967649943     
 -0.887875303956065       8.469289341166908E-002  0.990378841750777     
  -3.96368106562017      -0.442769310110354       9.057991291707920E-002
 -0.163583205538691      -0.782484019602452       0.503982025205454     
   1.18003631487864        2.95514074013970      -0.272592413638077     
  0.782431786529453       0.165630416003499       0.486715603006743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.7220377407642        6.11471258642021        14.3445035335060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.0347439506409        24.8461663490436       -18.7447730936804     
**************************************************
     Configuration num.    584
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.904801211899908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91397552908831      -0.132917128069546      -0.274222148383709     
  4.664011243364367E-002   7.78884512002187       0.482390141074793     
 -4.083947647946028E-002 -4.448122383103761E-002   7.86076212573135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.06357191012826        6.66172409797532        1.26838350733730     
   5.76605698607155        6.46089754741845       0.842434644028403     
   1.71062799204564        2.72636678404762       0.847156849055066     
   1.69185383708179        6.64006646515748        5.27398234813928     
   5.52545583957546        2.67707767612852       0.636808406363718     
   5.59866803425812        6.62208123576271        4.75066697719708     
   1.99294976462883        2.71178834234416        4.64780032958420     
   6.05217162633562        2.65824983393308        4.50727975546304     
   3.90731753963752       0.913312804526607        2.70351055207593     
  3.610696348146457E-003  0.877435403331279        2.72594462576125     
   3.83631694334525        4.66947225320732        2.89617622989742     
   7.72653217146003        4.65935207133837        2.70398706560973     
   3.70558399375589       0.808766357399369        6.62328319101636     
   7.78776734198756       0.689371675365659        6.45864499660183     
   3.57261938748808        4.58961646232826        6.57428511536703     
   7.71523493335870        4.68454514510417        6.62040664054136     
   3.59451627704419       0.607039107431175       0.618695252543061     
   3.70386840918952        6.64184885287193        3.34798504111424     
   1.95139148071244       0.960406127755428        2.83785026928838     
  0.260523730596505       0.774473509962049       0.801582997150023     
  0.257234598595923        6.59376146322569        3.05269328617024     
   5.80907962880133       0.646944962050936        2.21735610827446     
   3.95679968570528        4.93758188439891       0.835365314904580     
   3.82845280108074        2.72956113863469        2.48849165983075     
   1.85502106147763        4.48687268702529        2.63273603717262     
   7.50578354512786        4.77229002256230       0.707827252377886     
   7.47198668913493        2.66686973734351        2.54113305463049     
   5.58477121037125        4.69743857893524        3.15056042126820     
   4.17747463206575        1.08706301931058        4.59606671571774     
   3.90458187573826        6.74619208487424        6.60712580682000     
   1.72776489944278       0.819695965328646        6.23678600746190     
   7.74902902529731       0.778953591020825        4.37148926838793     
   7.45212794627691        6.56788809673866        6.54115806600843     
   5.86662130199972       0.867823158647608        6.92923534146553     
   3.52213368361613        4.45601330232782        4.64604496399523     
   3.65268197264149        2.63610591178585        6.67162435693040     
   1.78140010666144        4.90892851882639        6.95745130539669     
  0.208706768762435        4.18204743001547        4.70114180153314     
   7.63581308114731        2.76047725549532        6.47814483153968     
   5.56965832096223        4.37536203334011        6.59465828928421     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.653937868003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.777669048749355      -0.560940815350869       0.715587212332753     
  0.516237332291932       0.981838652488860      -0.506529491328476     
  0.339431017944778       0.869775244852817       0.304238285534383     
  0.470877627828403       0.855449594882290       -1.58907893840100     
   1.31146068950144       0.325119532832682      -0.300341399196833     
 -0.225844980952378       0.403003646267152       0.458732591446597     
 -0.570894490162207       -1.01847357614362      -0.622252822306082     
 -0.116898711791967      -5.732186286478667E-002  0.919992266359847     
 -0.583978777843983       -2.59207478385445      -0.167769695615071     
  -1.64516268265248      -0.471651510963705      -4.653638529003414E-003
  -2.69601041141131       0.358984139275181       -1.54387715997758     
   1.61291598519614       -1.44570435417040       -1.22569469481609     
   1.30419628380964      -0.655762147973184       -1.63162991371102     
  -1.34763535401161       0.481946515020756      -0.673222134446187     
   2.89551243326584       0.490805967865542       0.948012070645080     
  -1.64408523910237       -2.01854459188379       7.328617539164994E-003
 -0.165682944032215       0.219584650516630       0.823367374588345     
 -0.321181075441739       0.603247069896294      -0.549394481251083     
 -0.670851641359909       0.515679407289477       6.665209958077450E-002
  0.618311566339446       8.247980564425735E-002 -0.696706631076294     
 -0.489878440047981       0.776322726953079        1.13994823961508     
  0.393234655743901      -0.789373439302762       0.295366232701192     
 -9.673218824309583E-002 -0.232864673462179       0.348448627597350     
  0.348705721346714       0.853578310300589      -0.926266641198072     
 -0.348316017486368      -0.187446585451753      -0.936021158580986     
 -0.384952020115846       9.862748216535242E-003  0.261376307609733     
  0.300365121752470       9.839968731766445E-003  -1.66672478819296     
   3.53950222133978       0.973340333959142      -0.366412862954066     
  0.139459348101406      -0.368260976056891      -0.148405110988274     
 -0.168290595888233       -1.11954477548153      -0.176158964557868     
  0.883617488775319      -0.604580604853627        1.00635878019507     
  -1.03172256884357      -0.374413405108713       0.462193905918705     
  0.706985178547285      -0.232725622297957       1.550942603437284E-002
 -0.898836694607393      -0.558450798121372      -0.108914672150725     
 -1.416532191819725E-002  1.101878623785434E-002   2.27064319005808     
  -1.07931907638755        1.14765823623626       0.901335794835462     
 -0.930334329472745       0.273264998284330       0.593248828382061     
 -0.863386578444100        2.92249719387300        1.70900559920185     
   1.19904602655116      -0.878873983527400        1.22471633838312     
  0.491706122321380        1.00115642057410      -0.633008420009828     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.28679644751412       -11.3992403709805       -25.3166670969789     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.7378147626880       -40.7093924120382        19.9641424167339     
**************************************************
     Configuration num.    585
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.904801211899908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86613362232404      -1.779457845063863E-003 -0.284549322660090     
  4.756252258854676E-002   7.77406679536948       0.285550605142607     
 -4.064759352788523E-002 -4.427223024802446E-002   7.82382859063172     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.83279842293025        6.58594800369081        1.13980236302533     
   5.74768861013686        6.76391307063835       0.578501567127997     
   1.63438482778819        2.63584374099242       0.806533809078204     
   1.84142165394557        6.67377310482417        5.08239833613651     
   5.44340123844725        2.83752976090871       0.544158987960318     
   5.69010066123441        6.73315216035685        4.54908594656865     
   1.91945373169510        2.68984969501096        4.56507428614808     
   5.94828135613107        2.84997170952633        4.53514078565344     
   3.75614665382864       0.615956618922486        2.54087260270989     
   7.63495951467613       0.694537976512652        2.45466558560215     
   3.80356554899380        4.71719833144255        2.60678837809936     
   7.81351828869571        4.71944230665385        2.45195401010479     
   3.77137683012637       0.794850482030283        6.38050753841860     
   7.59363351320965       0.745637857185742        6.36821629032474     
   3.86884929297707        4.70255688438302        6.72426415403758     
   7.67605242510442        4.69875470351046        6.33814825338916     
   3.53429035169657       0.618399212956229       0.677096082824544     
   3.56859636052655        6.53252240079945        3.00057598443423     
   1.79667656449596       0.891419217463745        3.19536637991799     
  0.288866468715844       0.699810811690274       0.704413521125237     
  0.203591074790711        6.64017006052298        3.14270070693515     
   5.77120911641247       0.245249716103223        2.26852686680651     
   4.23076104967749        4.94361239004033       0.788453248304714     
   3.96240849756193        2.78247874823488        2.33774829292817     
   1.85100668825673        4.53854841168048        2.28900779206889     
   7.36844455897804        4.95765147336680       0.663476263215443     
   7.54340069039846        2.64302591713233        2.21994063167134     
   5.92339195748197        4.91636995287178        3.04536012731154     
   4.08538123786190        1.04254831885325        4.48942500813768     
   3.88286182706663        6.48601156373939        6.43319259316519     
   1.75955225765191       0.672090719621854        6.35363865757029     
   7.24715389386306       0.839530109292558        4.52158809967227     
   7.64064177311715        6.64569134785205        6.57288721785532     
   5.57394364885857       0.889494323258847        6.67367998383956     
   3.41343005652280        4.49108345273296        4.73331800022809     
   3.39956302948379        2.71469691446247        7.13338959482644     
   1.85254577509238        4.86326439934821        7.04391595810974     
  0.274031215908679        5.07563531529791        4.89160097412293     
   7.76275973417819        2.56906512119651        6.51243466380736     
   5.75066070615792        4.66520054544541        6.08592060624756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.322655388729     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.580843983269406      -4.808556612361839E-002  -1.49526176652981     
  0.895136450452112      -0.511988187994539       0.242230481440934     
  0.383496686545412       0.205091669092373      -0.669431298931243     
  0.114002135657479      -0.201491066012784      -0.444249087575886     
   1.29603073838860      -0.400086848678119       0.701523827939092     
  0.614708635327461      -0.733424362308521       0.662826928418644     
  2.749447363602098E-002  0.585660211110582       0.940883451319359     
 -0.890825067206860       6.480177910614809E-002  -1.01966922027076     
  9.287442001367957E-002   1.72187556242898       0.666731632008731     
   1.27445342666567       0.429100873185629       0.278636696191236     
  0.872271980381471       -1.32059045683456        1.41958171931304     
  -1.12655616808621       0.558529629573016        1.00475201409329     
  -2.01291023913861       7.388498299956325E-002   1.66259001598244     
   1.13518782302791      -0.816164174453004       0.411414796066097     
  -2.43869620067453       -1.29995308107625       -1.52715566734058     
   1.55856782934735       0.217234293114492        2.80402233668691     
  3.357882978253329E-002 -0.470043195361118      -6.373416749717986E-002
 -0.565793544733879       0.869837080682587       0.261200470826893     
  0.128446794752356       0.250109469205183       -1.26855007043197     
  -1.08273711728254      -0.658673872078468        1.16859483080888     
  5.047980364370635E-002  0.175231082377034       -1.20831591587320     
 -0.740651355408889       0.918711111780198      -0.563171218849481     
  9.585650897336601E-002  0.331277377126034      -2.889016832487257E-002
 -2.501829236270423E-002 -0.525171570192850       0.722163787004967     
  4.945823470355990E-002 -0.711062333928064       0.781666353131894     
 -1.584770671793901E-002 -0.678933910128486      -0.749732186454561     
 -0.255826810589730       0.494685177562090       0.981235615626679     
 -0.690228114283263      -0.751154670880075      -0.188438206513078     
 -4.139510023964257E-002  0.347922551810364      -0.213044206872857     
  0.760478147465871        2.61680388009815      -1.533765661111700E-003
  0.913444820382147       0.424549474096429      -0.583471711099580     
 -8.292524606830817E-002  0.448586437216907       -1.74229746946192     
 -0.696855405033800      -0.305456107127276      -0.249823798308033     
   1.10739344230933       0.556883456080861       0.523886308600777     
  0.451938550822768      -0.772289786950234      -0.730056536753175     
   1.40638458274914       0.356909887127055       -1.78821784210617     
 -0.470585698431079      -2.061973957863511E-002  0.470243055524474     
 -0.951442097450782       -2.89670471270194       -1.14476236298362     
 -0.609469667595020        2.55484711136914      -0.725661854391658     
  2.340438186343511E-002  -1.08763217987585       0.705894616952426     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.16229226367866        31.4716009974140        12.7985256583684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.33528359234429       -20.3660538807469        28.2116830302313     
**************************************************
     Configuration num.    586
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.904801211899908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81927265239445      -8.464867520774623E-002  0.215881765081213     
  5.054889802481122E-002   7.97738026902770      -4.469385656035945E-002
 -4.059092764336683E-002 -4.421051134022466E-002   7.81292156938682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.37272248950902        7.71287927826789       0.852923784706034     
   6.27452951536109        7.62623093365554       0.894752010993142     
   2.41551298465384        3.71992175488820       0.697102641025918     
   2.57747683054841        7.63887908681294        4.76832421915931     
   6.37740395357962        3.59906819564674       0.892419116815788     
   6.47214970836423        7.43912851564043        4.78933681605148     
   2.55018899733178        3.69700409023382        4.78829726518028     
   6.71592633438405        3.43890868222260        4.71921787446706     
   4.37825648223007        1.52657230803314        2.75366439423095     
  0.494088425058144        1.57242000295078        2.67276389857270     
   4.47983826122107        5.57651344000800        2.75087394306546     
  0.591488876062951        5.54682195161287        2.70221921479537     
   4.51072155778187        1.53219002608267        6.58886983587655     
  0.552832052195860        1.58745214014705        6.57420129254439     
   4.44268959210365        5.57113765773047        6.62258940806751     
  0.417432210781438        5.55745256514844        6.47987227830063     
   4.03170931681335        1.50567127029681       0.874263286528887     
   4.71648740854523        7.72562219372574        2.74743155629766     
   2.40989946696061        1.45521917497572        2.83477794396388     
  0.823082096126685        1.77192887817279       0.705292778338897     
  0.548288952297521        7.61259479776512        2.39194803690990     
   6.07076206696927        1.62546606341063        2.44204663869428     
   4.83959347024428        5.65688133790491       0.798554184839540     
   4.29756130391945        3.61541569049134        2.76358689272264     
   2.51433194676184        5.63046788235300        2.30000846695083     
  0.186545355023114        5.21447648587182       0.766925009562780     
  0.621308479971662        3.48919305365798        2.88262258898475     
   6.42051067678502        5.37186721002954        2.99111752278700     
   4.94002788021275        1.50074630030956        4.69155518519576     
   4.68164034020541        7.54001346446379        6.51189043089998     
   2.58795843220716        1.46615684618099        6.34978002518378     
  0.204323221347424        1.33129730624292        4.49705321351029     
  0.452215889935917        7.42624417976052        6.77144113168886     
   6.48940722529284        1.38553805052879        7.12823039118648     
   4.08630466470306        5.58991496817052        4.67371291928764     
   4.37782950307493        3.57008940987756        6.60287604039965     
   2.35770860302665        5.48446244973303        6.72393628170775     
  0.929013948512979        5.55941972052421        4.58031936614950     
  0.609133536827926        3.56541161372699        6.17336470206642     
   6.38013490805221        5.53052696064938        6.38287933149962     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.339453651955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.192266008269788       7.568266056005193E-002 -0.446008127612479     
  0.773684603974194      -0.156166887727025      -0.370108378173820     
  0.595386883240565      -0.400870573044469       0.757814028316852     
  0.144401925017850      -0.577052082036783      -0.624057799733511     
  -1.01927238014498      -0.410523469817403       0.281168966827797     
 -0.594531335611086       0.163774287254834      -0.390406376799843     
  0.993842697722002      -0.206811849593731      -0.985739030598898     
  -1.67982857266680       5.151081254102045E-002 -0.253706904728868     
  -2.54727724257076        2.40334114997820       0.818766506224399     
  0.476893230634451      -2.420494023875107E-002  -1.34203941572699     
 -0.387796666665953      -0.525370677011940      -0.152804092113674     
 -0.557728778275202       0.315738380426878       -1.28527128151398     
  0.257411931628064       0.374647554227303       0.798408156122117     
 -0.426128186873768      -0.725647994666407       0.114672629591673     
  0.197901358820618      -0.425429357941837       0.113137895937292     
  0.812545829767008      -0.333914057427117       0.985320553250356     
 -7.375616410543883E-003  0.181671819241598       -1.84938372135668     
 -0.905258728507211       -3.76455229683121       0.544791364481247     
  0.175179515246522      -0.549995972491584        1.30141375564086     
  7.902184203404586E-003  0.512401722319473      -0.372772049214180     
 -0.758368970775295       -1.06091605097255       0.164256254511691     
   5.40860186286139        1.21596082888231      -0.732561182201395     
 -0.534135965705678      -0.238849029834972      -0.450161429314678     
 -0.191464706412391       0.166049356549893      -0.301754520757828     
 -4.690389197560504E-002  0.363173606049731       6.240715751461592E-003
   1.13777762100686       0.380127989635310      -0.827486757915801     
  0.109424174230186       0.736674061316466      -6.230876214685676E-002
  0.242104823688964       0.183819622818525        1.10537897826842     
 -0.325433852364127       0.134946856868893        1.00318978238488     
 -0.697859278953912      -8.384982573129895E-002  0.155124870368780     
  -1.46224000422148       5.190260391084027E-002 -0.477273698870747     
  0.211941847886303      -0.143874526076584        1.83544932217681     
  0.559111558860841        1.19976502923249      -5.633937732875195E-002
 -0.532770118294549        1.15143448213115      -0.643385684866301     
  8.274651990718432E-002  0.564192902349439       5.043854683204840E-002
  0.142515983962995      -0.421903332021661       0.469847811832511     
  0.970026591115173       0.269447901609505        1.02227823110236     
 -0.400588831693985        1.15386566605782      -0.206726205677143     
 -0.535937900199793      -0.764177303848942       0.838261863220468     
  0.123807446236986      -0.836011072303556      -0.533680972588152     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9325648402744       -44.6717511027864       -28.9607377011794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.41101392177866        4.83915230747436       -21.1002267045492     
**************************************************
     Configuration num.    587
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.017612682433410E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69630500420961      -7.581783756591341E-002  0.185719992057319     
  5.022412704693194E-002   7.95092884915712      -1.408616872801458E-002
 -4.017311687495111E-002 -4.375544345255319E-002   7.73250156048650     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.52224749416254        1.24309735289481        7.03988315127648     
   7.27978548364186       0.917324361237877        6.90146604583857     
   3.55277202796777        5.19265933427101        7.01639302913835     
   3.40822484155576        1.50053288113181        3.32888991789992     
   7.23791535233853        4.87712384622789        6.78398620132669     
   7.18387691706090       0.857338496888671        3.11168865420060     
   3.38334444567315        5.28331586890149        3.40119712021633     
   7.24313015431076        4.87835218268131        2.53148342205099     
   5.35918978122239        3.03523284175365        1.15364395701629     
   1.48934529302203        3.14898730485633        1.06514569695059     
   5.34812310147869        7.07772325266181        1.15091804375337     
   1.65395356238135        7.11846633372977        1.04297889282524     
   5.43984889789981        3.24571873564640        5.01632643855354     
   1.33244766455331        3.14581461253752        4.98164866200728     
   5.32353537972792        7.09986396918128        5.11304504709845     
   1.63816565603241        7.00876888143356        5.01660864879752     
   5.92018421414630        2.72281505563561        6.84861540335201     
   4.94249328207480        1.04754714138960        1.47707034448337     
   3.60079991857913        3.36638725524811       0.559458591996125     
   1.08613970837617        2.70886120781744        6.97500809123655     
   2.01629177509955        1.06362727182429        1.24453224848330     
   7.26411535738178        2.75399036523536        1.58593936822747     
   5.12158816539570        7.15965289703135        6.93018586735939     
   5.75501892342152        4.95325953324383       0.943135723798699     
   3.57293283789703        6.61530287633217        1.27510165887402     
   1.88084874882967        7.53255147792320        6.93531952433380     
   1.26972621575010        5.04339821309697       0.755073335933202     
   7.44359834456237        7.32752795551878       0.860067188627600     
   4.78873595654552        3.40390833541091        3.16962600812429     
   5.40151788035560        1.26943719878694        4.90893938303055     
   3.22041838192021        3.02783011592260        5.33534703676433     
   1.73956983749201        3.48479836381470        3.02061899276943     
   1.05274957892431        1.25531552172812        4.46775153172456     
   7.24153092875145        3.67859719780321        4.71509596698254     
   5.65137676737818        6.88759770057134        3.11831297939628     
   5.06495763599423        5.10139509816658        5.19977561344909     
   3.41985971601908        7.50530767414933        4.77227031863994     
   1.33222424013830        6.90787632629791        2.94925388767278     
   1.80952683978793        5.14530695124270        5.30537648417847     
   7.36735393855032        6.79781439738442        5.55328467360799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.292348448835     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.648985679089613       0.103605703938030       0.138866506635622     
  0.702718595141470      -0.753253535102879      -0.178193313622681     
  -1.25958030448089      -0.131296061171508       0.439387391664561     
 -0.935376471541625      -0.684322466485281       -1.14744056323709     
  0.808624515676261       0.436479999983034       0.411277732520590     
  3.714840432187913E-002 -0.568698281831146      -0.868258085184499     
 -0.225330032482086      -2.995276511898674E-002  -1.22445864467501     
   1.42536702732373        1.82932155244878        3.74941406157868     
  0.250579659770131      -0.396421447687560      -0.217504940847780     
   1.30559281968637       -1.16922031349442      -6.722078347567938E-003
   1.23349873957501      -0.379872230435845       0.230469701947467     
 -0.102745677872524       0.284917862568547       0.732081428886547     
  -1.35398502512733       -1.06810824600574      -0.172246322311597     
  0.821075588167503       0.592192763779335       -1.10039130124187     
  0.883499805283608       0.317473238758842       -1.52702576089245     
  -1.91745688604866        1.48200416797929      -4.409864408357195E-002
  -1.50239035033511        1.54541356882675        1.38605268424642     
  0.710327138548604       0.720177773107832      -0.498223618544776     
 -0.990480814825066      -0.573657354966836        1.05657529368700     
  0.579183882055463       0.713205873197747      -0.918116347988740     
 -0.504817307081371        1.24087761939712       0.849563520433600     
 -0.709922405889723      -0.673480372937971       8.280488244638808E-002
  0.132756763465129       0.516676889539340        1.14935629082681     
  -1.19452353149015       0.583418745523344       -1.43047487886543     
  -1.02130929429362      -7.170034139733307E-002  0.290092241323496     
  0.325773006065857       -1.13166030464797       -1.55076975504745     
  0.112949036172107       0.433957765868764      -0.549919806593803     
  -1.17267673010293      -0.285645871898805        1.20982117975151     
   1.34443189987161      -0.140617990708139       -1.15240454138962     
  0.610099383600665      -0.827586926057537      -0.583027269343433     
  0.713029097651302      -0.749862245157391       0.145623700860214     
  0.413249605701595      -0.181741219372738      -0.390540907523371     
  0.808911203632461      -2.517216789985003E-002   1.54261910172826     
  0.449220761486289       -1.18294784500552      -6.680568037290349E-002
 -6.777698459862880E-002 -0.168413723343977       0.128798015186688     
 -1.372340181986858E-002  0.489984349197070       0.396671190096535     
  0.999010701333847      -0.587585948977357       8.150580399114861E-002
 -0.196605266237998      -0.523469627771684       0.637484719896327     
 -0.246662177413454       0.250758330132316       6.239468968315307E-002
 -0.612715496663067       0.759625083746850       -1.09581973317771     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   50.2190385247024        26.2526456544128        52.3836451562708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.54749918386039        23.2211267499474       -11.6348160951420     
**************************************************
     Configuration num.    588
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.017612682433410E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93407036279888      -0.235366865875014       9.102375285149707E-002
  5.012951892687660E-002   7.78702658791951      -0.196118355016215     
 -4.097497618260092E-002 -4.462880634592425E-002   7.88684304123406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.57487156298826        1.38614696607514        6.69268091762633     
   7.71914234788171        1.53174983833051        6.77199253730209     
   3.75904003076438        5.47738538026747        6.66050901055268     
   3.70776007673834        1.55957498493534        2.98217918460975     
   7.71226660524766        5.51131319949993        6.74844542013074     
   7.80940104874979        1.67649964166089        2.70141691944468     
   3.69107278884790        5.50170922387522        2.79279750199197     
   7.77338787572963        5.47734956367191        2.99378692602689     
   5.54509256706413        3.44320483327463       0.755783139565692     
   1.86998046991836        3.77347006440375       0.674055958985737     
   5.75323022320458        7.42920703804949       0.616503221703951     
   1.75735012416445        7.70534039034016       0.684254781074007     
   5.71277162896571        3.54488160392373        4.85132744903142     
   1.74841125812720        3.70876454578599        4.67610924769880     
   5.75207733781354        7.34237751738201        4.65979028930844     
   1.74314220212008        7.53296944256891        4.67754528325779     
   6.15412991120130        3.42915726101090        6.91955758638040     
   5.92784662108414        1.51792521323052        1.02689936597322     
   3.66063620975136        3.42054887112625       0.225567891610755     
   1.72634005202986        4.01791672126107        6.59030460590358     
   1.26711163002961        1.73829719850294       0.458266833537746     
  0.126018735140702        4.15670130885971        1.06252896124172     
   5.43929498748725      -0.109511940459122        6.83511619739823     
   5.47648506901907        5.49287620212622       0.533526525694104     
   3.65154311509999       4.814635753645196E-002  0.991662182084825     
   1.93787639848403        7.36954288303328        6.55834350743651     
   2.09921356563199        5.70820901061502        1.08315047992497     
   7.76262139632520        7.22967279873961       0.792649507983578     
   5.46115742545624        3.85755545545347        2.87332019097236     
   5.55870410320601        1.57123676435691        4.69996743589208     
   3.77691875709990        3.43103692892491        4.97196426939833     
   2.29387960620659        3.50104206511377        2.61003706787603     
   1.33797702168373        1.69057821676421        5.08565463492298     
   7.75846840805153        3.45682672132572        4.52446332665148     
   5.78027013464036        7.15369344455305        2.76927538503268     
   5.72065875023285        5.44987408284270        5.07629264088717     
   3.67422151334692        7.43868153609583        4.55754638598529     
   1.61347574162872       0.381681022559505        2.90625232912925     
   1.72311685218009        5.64875492456704        4.32212301516348     
   7.70117047802251        7.24486107230709        4.91826176759385     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.334830772132     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.243043671670962        1.00256708573469       0.152341402169132     
  -1.93554989595572       0.129244881706378      -0.549650801464717     
 -0.311759493533618      -0.338968710060271       0.433915184113984     
   1.05510558205485       0.494829789273427      -0.179442100974657     
 -7.862623827369854E-002 -0.782095276468973       0.817918848365083     
 -0.531216639225557       9.825929100015507E-002  8.754583753681924E-002
  0.766116443134096       0.367529775184616      -0.341455600052898     
 -0.683037401344695       6.428813735963801E-002  -1.70943946663907     
   1.04267633465225        1.27647460184394        1.46764367853266     
 -0.569865370786100       4.099672860847673E-002  0.635797943799260     
 -0.454145801442180       0.252122588713618        1.41157733436931     
  0.426166317201199       -1.28919352432100       0.649084791421243     
  0.120184845560304       -1.41620647105536      -0.480981055477161     
  0.494571075874153       -1.17219092093740       0.721814946326457     
 -0.697754823600186        1.01800350030952       0.228341529700875     
 -0.442875532793939        1.32161537709824      -0.919593952503151     
  0.145926815679078      -0.261575840033176       -1.83295969395506     
  0.202847644664507        1.28531014934859       0.710330104478572     
   1.61598448055506      -0.309404720168965       0.186225008841095     
  -1.45191530109542       0.737713435556245      -0.300495862449530     
   1.38584321267133        1.10666630490110       0.789971927973582     
  -2.04408625012029      -0.566864974634856       0.166084324525422     
  0.577568689546160      -0.562368422443012      -0.270862062354476     
 -0.258593619835346      -0.237881835320991      -0.134682767603721     
 -8.303315413557907E-003  0.312447339937181      -6.997750892437768E-002
 -0.346526726676177      -0.846002817042481       0.889187626568548     
  0.209648217240711       0.602265452437297      -0.355360712556057     
 -0.213352499967047      -0.795224450764250      -0.713960500576199     
  0.247017872761699      -0.675757484431380      -0.929550330956390     
  0.437265283285847       2.370663522214717E-002 -0.286810531995413     
 -0.988886625801615       0.552709657165775       0.364409327580421     
 -0.697088276415628      -0.937494388252613       0.982917194171238     
   2.22494970502298       0.571771447565800      -0.710074272316589     
 -0.423975153059732       0.597368698637169      -0.277801471955375     
  0.171648849049125       0.105165296147712      -0.222128047023508     
  0.360522348567157       2.707763011694205E-002  0.110285251503373     
  0.334738046342286       0.225778770820835      -7.408967855049506E-002
 -2.838910919294734E-002  -1.14170704845319      -0.609489470860702     
  0.403253507528604      -0.344791819296422      -3.371484891913346E-002
 -0.302431747846348      -0.541595107459256       0.207326659768525     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4038091392337       -22.3534406230298       -35.7391628337840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0409242372613        23.0964445951826        2.54714969934579     
**************************************************
     Configuration num.    589
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.017612682433410E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78170319973776      -0.217566072989708      -0.173410848450535     
  4.952826777195127E-002   7.96348370663428       0.136127156156339     
 -4.020127081427521E-002 -4.378610794156576E-002   7.73792061665371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.83998582448652        1.73259857698951        6.69597020286076     
   6.72995273451493        1.76017672446097        6.40369570920662     
   2.88935651736532        5.89601400709904        6.76280699443234     
   2.79944857738297        1.62871873948794        2.56065815120373     
   6.95649444606275        5.70260277825059        6.72133428570507     
   6.79607353760927        1.56553861713255        2.57856524099337     
   2.88809769716486        5.67993326314169        2.75755393229325     
   6.98006441422161        5.48882795846573        2.77669653044063     
   4.96149237628151        3.69697112299380       0.880362753332318     
   1.02155674562705        3.63785842003613       0.836107677929044     
   4.92007717816860        7.60975650089744       0.840870506601735     
  0.845601683872928        7.76195653230976        1.01353790336820     
   4.78170860834837        3.80654372033108        4.64579077070006     
  0.940940919404156        3.79035544390748        4.76954895856060     
   4.86392724145107        7.68229361589562        4.66078239699582     
  0.961525913129615        7.71123789397011        4.83883772181622     
   5.03971442883656        3.26677389650405        6.67928076373181     
   4.96798850128678        1.65476764057464        1.17279922669530     
   3.03692509812049        3.94025338596105       0.381654274492534     
  0.430528197627186        3.95783082194029        6.63641468108548     
  0.987685454264736        1.71709541171278       0.656744196667410     
   6.79223438739351        3.44245127912258        1.13529495788852     
   4.74612067584805       0.174181061398507        6.55548301178735     
   5.09870014301046        5.53240332915387       0.554474001104394     
   2.85149963587146        7.57581719788308        1.08753981537776     
   1.11513838320310        7.70182838117411        6.93946455975693     
  0.881820104636071        5.73871295438301        1.07310272922622     
   6.82250848297786        7.55507834466726       0.549552636561010     
   4.32871779256313        4.21883472513163        2.58557340276106     
   4.70926830034472        1.76216129708065        4.45015827074679     
   2.80812455787084        4.15578575359729        5.12458835912892     
   1.39824588266145        3.65960748840517        2.75388792353413     
   1.13600159834472        1.74314100606087        5.00510494756185     
   6.77084796685141        3.41687850520968        4.15142851520255     
   5.14302495109293        7.26825306156660        2.76348891520177     
   4.95222570075436        5.74152326480225        5.00277673176898     
   2.87617544860812        7.61632654061037        4.70493112292076     
  0.792336092085123        7.76349082494828        2.91508646391906     
  0.640774932124752        5.74083905477283        4.78212748102800     
   6.79508036538441        7.71093371706237        4.86891829771650     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.204139425965     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06793115833931       0.317461482525604       -1.40577447857480     
 -0.228700950081953      -0.957147932254449      -0.213677039619048     
  0.817684888870862      -0.670784239960797      -0.279154383309313     
   1.09941347474270       0.156157893101212        1.44059768542543     
  -1.57153983615767      -0.217709823489290       -1.00766087001955     
 -0.462933031067935      -0.516159007379090       0.851746739998330     
  -1.32254965013938        1.64811276037376       0.712333394100259     
  -1.28933195812803       0.370521199195948      -0.481775785714740     
  -1.35947837526346      -0.404099656183325       -1.77483405201688     
 -0.503906180211558        1.96566377021793      -0.334152039239985     
  0.420114306248262       9.798162889447283E-002  0.434566577463245     
   1.52116060287060      -0.937636550027619       0.122988472343847     
 -0.511319357031168      -0.394445857712143       0.703275154766000     
  0.277314682162480       3.997654167283213E-002 -7.122841812755060E-002
  0.188963793498286      -1.518040878439773E-002  0.960289674418372     
 -0.333844816100254       0.869323937334079       0.809379831983155     
  0.285334225229032       0.372446845265865      -0.974750858488697     
  -1.64908679563081      -0.438426525027664       0.156632563118892     
  -1.72181019104555       -1.30808698482895       0.415841115727370     
  0.655168601441797      -0.865500325166499       0.981131101805172     
  0.317463202577857        1.54089579880452       0.920680693967666     
   1.33257012426473       0.137601591407617       5.212214541079291E-002
  -1.03945121667367      -0.952480376785247       9.905635099674913E-002
 -0.117303375534810        2.32095125707618      -0.651728328601419     
   1.19957304810610       0.629989627229709       0.363018848199904     
  0.229279894655750      -0.959609416100576       -2.45766252693551     
 -0.121266659240452      -0.592229518581928      -7.716927394785603E-002
 -0.463659926314487       0.893847842420205       0.601231912004740     
   2.58928061896355       -2.62070844555980        2.13845961848024     
 -0.624912385282374       0.244293893761577       -1.15485978364409     
  0.368690946750331      -0.892535095136715      -0.354425283324873     
 -0.240250170771059      -0.731208283587527       0.530482366532533     
 -3.904792594947846E-002  0.715886029411915      -0.698607098524876     
 -0.158747343313214       0.184385111120264       0.238408671255834     
 -0.320306228770465       0.146769577008622      -0.242565970498841     
  0.465308027979697      -0.789036349510545       0.178974672537751     
  0.267205212505559      -0.254790820299326      -0.407766818912857     
 -4.752951973998525E-002  0.945061619450131       0.125746035028863     
  0.645154030975919       0.367798778704947      -0.127480765863807     
  0.375348797032003       0.550844118797052      -0.117273273628001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9699281695614       -26.0916056795154       -3.75741342250164     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0113727708092       -3.46287052457357        20.9767026195957     
**************************************************
     Configuration num.    590
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.017612682433410E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76658331194755      -5.613838289723981E-002 -0.174256538164881     
  4.875723714024002E-002   7.89743586025743       0.204818782534204     
 -4.075999625958263E-002 -4.439465618326231E-002   7.84546381254211     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.89926999448895        1.03042425299233        6.56568571083413     
   5.95214017488409        1.27027738793527        6.27342694994088     
   2.23268354080012        5.26796062585458        6.63537183841986     
   2.27623936946616        1.22336925267655        2.77467771183146     
   5.93634237322293        5.33162361570481        6.44396673412881     
   6.07569511373054        1.15012480097461        2.10995181002385     
   2.14396118443638        5.01198998869751        2.76268630331112     
   6.03398771616745        5.09200802654174        2.65289253318031     
   4.17323639716632        3.21885944935847       0.553695857442570     
  0.338268026593399        3.32755737039135       0.922014507640198     
   3.94795356850822        7.09744560831642       0.637738245667965     
  0.297962406588345        7.14962149461592       0.905487839254097     
   4.12914522721232        3.12678638617372        4.53351384106551     
  0.138739331165462        3.21816518928987        4.62681873286369     
   3.94724976102101        7.07850847336355        4.72243971060697     
  0.134730943163724        7.23983275216557        4.70499632194506     
   3.82814271210302        2.74160177207700        6.39105343277444     
   3.88845319396523        1.32128533634354       0.958117609834836     
   2.20401754861342        3.02372897481591       0.953532398861416     
  0.550642615534610        3.62921516472545        6.95272273457106     
  0.215123242289610        1.32758107436473       0.567251568977098     
   6.06327726042749        3.31771821767274       0.318638646415834     
   4.21093447067663        7.57111193912733        6.54751730563038     
   4.04195986796045        5.30281758787103       0.250759147047272     
   2.05497846919070        7.22035249776014       0.688523248968143     
  1.885323859164405E-002   6.89634825407900        6.75106024749700     
  0.219800860310630        5.21591510598086        1.28127935773671     
   5.96009004314925        7.21285590102111       0.705165857551032     
   4.45813911001243        3.31621987014415        2.55016030578734     
   4.36964022035942        1.21111522436645        4.00542985935868     
   2.23629067280685        2.98443426824221        4.22828199634954     
  0.187845481032349        2.83800916677189        2.81332611970656     
  1.745342252360141E-003   1.25828325251085        4.94310195352242     
   5.98266216106208        3.29205155736978        4.97085835892696     
   3.83925224514571        6.73114039872042        2.56939594961059     
   3.93108923258529        5.07846429635138        4.79766938863950     
   2.05340158851388        7.21997821884049        4.97076864378708     
  0.171822452540704        7.50723081074903        2.72176922734670     
  0.172153266372776        5.22180970116395        4.16833787627576     
   5.94866875885395        7.01712070309783        4.61619653832761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.952421705908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.421064891814303        2.03936111058709        1.15152328588115     
 -0.378356526759501      -0.169760625509962       0.673805904189952     
  -1.24283993946286       -1.13950565843081      -3.283076340821384E-002
 -0.101666695681249      -0.324014171599635       -1.98984223396875     
  0.642353472342931      -0.696146276066071       0.872669923797278     
 -0.867672675866499       0.419816690974614       0.649473286071572     
  0.245253475329643      -4.198269390890735E-002 -0.429467204935758     
 -0.424282932155261       0.879152276421602      -0.764968343868695     
  -1.31455291204857      -0.733006773287884       2.710049847094442E-002
 -0.686692462262192       -1.20274510176103       -1.25085551495553     
   1.20487158958909        2.57507897144690        1.51319605419486     
  -2.72126427828818       0.937545422248927      -0.581505186170490     
 -0.475801375756752      -0.637634349863356      -0.192001286908445     
  0.494664263441304      -0.449213512134233       0.671020189171958     
   2.15855162017725        1.09021472348595       -1.64640452177734     
 -0.756988972897179      -0.982774376249928      -0.118831944730381     
 -0.147705888421644       0.126120673056103        1.10993819880637     
   1.18413552694519       -1.54193484076602      -0.641595938004139     
  0.668830177703877        1.52159931614066       0.910024339892432     
 -0.179767432383492       0.147880683795404       -2.51577361748102     
 -0.353654450635772      -0.419400132511110       -1.10843981494681     
 -0.132549058236122      -0.123571610226878       0.249175669255508     
  -1.27247824634082      -0.926935161087519       0.324537366815544     
  0.223776074588202       -1.90071580891197      -0.475636202684128     
   2.03698408313041      -0.724661677338810      -0.665495487460034     
  0.614660084259289      -7.406118835397325E-002 -0.297218014343203     
  6.934775235979647E-002  0.133509732670533       0.101423990031819     
  6.148345545817249E-002 -0.476569029028810       7.114635797155583E-002
  0.207234792104006        1.23653337209996       0.123203817106521     
 -0.380100352999802      -0.936867661892912       0.753363702261569     
 -0.809745967586945       0.729587068687683       0.905269607706162     
  -1.24904205063948       0.673182043174107      -0.786856622518502     
  0.464839082832154       0.386666388139153       0.153574743456422     
   1.30149109201014       0.878127051043298      -0.730762070248082     
  0.129749708766892      -0.129704502212940        1.17175655672248     
 -0.223774886229544       0.760386385452402       0.600600420998885     
  2.664163673455219E-002 -3.222679233524662E-002 -0.434096952582411     
  0.676779326617543       0.121880277481587        2.03288778596470     
  0.557046683147412      -0.450586680165379        1.30841434482367     
  0.341442767843773      -0.548482123425115      -0.727479170701792     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.16063642724413       -13.3806694523323       -8.44428512284325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.58722864953088       -13.6432284230111        21.8738972055735     
**************************************************
     Configuration num.    591
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.017612682433410E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93771445031912      -5.989653896657482E-002 -0.242445396939599     
  4.954146932597993E-002   7.78890433860329      -7.985234859723517E-002
 -3.988316556407891E-002 -4.343963653576120E-002   7.67669187626727     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.25243564786661        1.26420831427851        6.33566026855694     
   6.03113794706551        1.20446348682079        6.23926099860423     
   2.14463840364115        5.01331215678442        6.16421835897008     
   1.92583783086576        1.39532227039768        2.31829100947492     
   6.15610333273166        4.98706188951437        6.28186726676014     
   5.93275851094528        1.15767645212540        2.61537700783234     
   2.32310589960802        5.29956017842119        2.25817452810096     
   6.08223826654162        5.06686403131510        2.35517396640791     
   4.15338928706582        3.26920593534518       0.430396375506566     
  0.246612284008778        3.28831187955814       0.575087658263248     
   4.23668906597459        7.01877778452687       0.510187076459798     
  0.146511799066566        7.17106929202829       0.481583829582810     
   4.04333433378601        3.30506009457751        4.31837239020532     
  0.239873940945605        3.32568096375608        4.28513675027174     
   4.12476544590007        7.13010921422653        4.32265524876977     
  0.168546844101142        7.21792386648442        4.33712393158717     
   4.08757382955783        2.95918890999146        6.23398330903500     
   3.81088669422400        1.37169913618030       0.848165763234340     
   2.11528925926885        3.45665620397373       0.667399770638432     
  0.156348365009413        3.58070435030400        6.18672103324326     
  0.605657924573913        1.41204187155780       0.225769290397524     
   6.07731071885784        2.96472887506858       0.605724057742397     
   4.05357600640004        7.26890421061842        6.22862510937736     
   4.40080166214309        5.17767829812290       0.159737134757000     
   2.15714357209784        6.77066112914231       0.492295904953263     
  0.366846427219691        7.03556784049926        6.22137512727276     
   7.83668621955423        5.19892638933618       0.679181853893036     
   6.01298214737842        7.33239783091107       0.279131950962192     
   3.87337952789591        3.47124512661607        2.41501225028471     
   4.31999268663855        1.30412194538765        4.39926117053159     
   2.11567737551363        3.01097210794853        4.47543358379065     
  0.133704518940318        2.68818398800095        2.55920850240914     
   7.47194363888669        1.21150572647646        4.51690462413379     
   6.24011231714799        3.63841505101519        4.00566474416633     
   4.35032333005595        6.76477606842265        2.44262598103998     
   4.11153589466114        5.34502524279134        4.55718783180294     
   2.41311418836430        7.63247140048895        3.83396097617930     
   7.90521161025568        7.54522493755500        2.25734528541939     
  0.586587880516438        5.15646942907957        4.08900527136730     
   6.12990715390380        6.93234531441642        4.45717870150188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.354242198038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.182473857211498      -0.760117393061025      -0.836595624845265     
 -0.331810347135833      -0.765454458251723       0.474439535096521     
  0.342875637112794       0.993393783542777       0.305501366667579     
   1.79070024009512      -0.237138779715093       0.371523599109017     
 -0.246034152316884        1.09053816343577       -1.23742423134259     
 -0.219212955583154       0.631302057321964       -1.04097368484003     
  -1.01039261756715      -2.135191351944809E-002   1.44156577177931     
  0.326912408653441       0.856732261288582      -0.120310303848466     
 -0.359255739524193       -1.37350544259634        1.89206587321713     
  -1.74697237592641      -0.350558754222641       5.791612962174333E-002
  -1.50947389970223        2.15885970326825      -0.955675575332753     
  0.209100229833464       0.414408438604473       0.358250959596588     
  0.496267236237483      -0.297221948678814      -0.452525588024753     
  -1.08200312791875       -1.27991917247203        1.17135120887336     
   1.06906637911458        1.26050507767149      -0.317373218812785     
 -0.281432738698324      -1.203730818847260E-002  0.894384499877819     
  0.502778724043312       0.855196920576660       0.181364900395390     
  0.323318301804719      -0.790735799187978      -0.869240797764763     
  0.254475465383451       0.832180500647119       -1.33687862959846     
 -0.205004209183847       0.346211141871922        1.79914429424742     
  -1.34856245761379      -0.651612672813007       0.318104713336392     
  0.692316841736310       0.254396277093921      -0.776168283675987     
 -0.747737761315166       0.885251735596371       0.537308006663886     
 -0.200580444232111      -0.972432869680906       0.311021368939449     
  0.425496759217470       0.425971403300564       0.186172461426458     
  0.191655759700525       -1.16390740397099       0.531068710278897     
  7.120994406037708E-002 -0.305615315825967      -0.616245462903054     
   2.23224896231362       0.296493256295622      -0.217935279535983     
   1.20258855224404       0.462027406438633       0.280462244253793     
  0.897073766454500       0.587453902027791      -0.710215186577556     
  0.297483363717913      -6.300696785883549E-002  0.353770122101342     
 -0.634059438035624        1.53909378500326       -1.34262849586852     
   1.85259906558146       0.783331444975801      -0.743070644948741     
  -1.41990903318940      -0.908053894905316        1.32462314143403     
  0.334245833517183       0.110923119127509       -1.49725741761747     
  -1.20921569914525       -3.44328915745091       0.385980318048748     
  -2.62292164607097       -1.40970712256716        1.78319292795378     
  0.355740005192623       -1.09662207455784       -1.14885559926854     
  0.698809689015071        1.75100474730743      -0.625055698985763     
  0.429946722063309      -0.637642045035209      -0.120504405459532     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.99643503506902        30.6323836094279        22.8447693601972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.56527129969833        5.53729617587778        19.3820728289295     
**************************************************
     Configuration num.    592
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.092330248958120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93305851124776      -0.123081866696040      -0.162198467232528     
  4.971495981540786E-002   7.78828389207285      -0.114235201440937     
 -3.977962377447238E-002 -4.332686169346626E-002   7.65676220408934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.22757947923986        1.28643329007656        6.26402307833506     
   6.09695345646459        1.13205289450268        6.29698798164776     
   2.12895800609301        4.95111060025892        6.26009327222312     
   1.95707529343333        1.36261309807454        2.31058724388424     
   6.12966044229628        4.93254788882388        6.23724208579772     
   5.85259098253297        1.05849739732543        2.67253389725881     
   2.32536633066825        5.28730344737802        2.23601354827991     
   6.03345017657048        5.13567898975923        2.32661673766342     
   4.16822202837125        3.19394937393761       0.498819427794484     
  0.175382076420828        3.36691873759648       0.561835116712452     
   4.09670673374044        7.11344417099665       0.470256961478377     
  0.103418280298049        7.29073829730640       0.452120727718959     
   4.07718354174872        3.30462251209750        4.30393993078684     
  0.226723963742728        3.20554914133538        4.40167407485006     
   4.01973487838422        7.02498194714174        4.28034941404503     
  0.117474634890045        7.15822295514588        4.33572398190392     
   4.16363211679315        3.27808030143847        6.28934749120362     
   3.88142010255044        1.28828786681441       0.798254730106655     
   2.16804945099980        3.58282703002701       0.299090473783284     
  7.633138672565695E-002   3.71120605586785        6.39062870742879     
  0.535179334890135        1.47706190881419       0.179064470827696     
   6.25272881054546        2.94585035870741       0.190195131994196     
   3.93040836958090        7.23352936179464        6.29120240280401     
   4.40698718100363        5.09092614982659       0.404133598588525     
   2.18971001031168        7.05112527243279       0.518928151057160     
  0.328874375370266        6.91607679486611        6.25155127886485     
   7.88928472914232        5.10720072202235       0.849998101335595     
   6.23322898151719        7.15381633165372       0.430844202534554     
   3.89021423630756        3.46346474111100        2.43316326448691     
   4.37459242538812        1.38056503105304        4.26349281126336     
   2.14695232500087        3.05487306626056        4.72227481038109     
  8.623277178195954E-002   3.04355220597143        2.45259209808073     
   7.58124338691590        1.18843669880318        4.56059929199115     
   6.01191166640262        3.41906327521108        4.15189117517699     
   4.30545459524736        7.05345664154395        2.31941016715931     
   3.96040764557952        5.03877027441487        4.42661246116757     
   2.05640578850590        7.38768848339566        3.83963546900801     
   7.79225126204987        7.41799127669024        2.22585869229601     
  0.934353404122492        5.36069333817890        4.19410168360448     
   6.04075961133396        6.55331937837710        4.34418954065963     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.211169019174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.289102757402049      -0.592866597992254       0.317931275807368     
 -0.304823548318398       5.998897534909928E-002  0.645943651543832     
  0.624050942092511        2.61546388812605      -0.943501064975232     
  0.159295024978690      -5.071833410170221E-002  0.346059079448105     
 -0.759128475134018       0.645157819429220      -0.141495593775588     
   1.34709442144314        1.28168977786415       -1.89840180729890     
  -1.47072841453927       5.196242026539144E-002  0.970845193072478     
  0.693689636997790      -0.324868062742709       0.210131259962442     
  2.973770973474730E-002  0.183137558076256      -0.103066986609801     
  0.676507391861175      -0.433431619873892       0.968892027063870     
  0.869220778056254       0.105852308566920      -0.719992842572823     
   1.74093891161119       -1.14803342805087       0.602152080972940     
  0.159085015372127       -2.00603127062424       0.510456385069114     
  -1.27239880848199        1.27600657324121      -0.368788730785839     
  0.538936713343046       0.193509015779388       0.214549371418135     
   1.61001411490790      -0.950096004046731      -0.583505376362425     
  0.158248711321210       -1.56991172761033      -0.312632596951224     
 -8.368456191779144E-002  0.482230192934481      -0.475548525696929     
  6.334318977046788E-002  -1.30034842726371        1.68525175960689     
  0.168853626672500      -0.495551312355498       -2.11201364590641     
 -0.562704228529182      -0.912362993190932       0.489232416285215     
  -1.71822105019824      -0.344308990521626       0.870655869940528     
  0.385044262932261       0.236651184544051       -2.11993895103247     
  0.165525398272654        1.23241363316958       0.542149880579372     
 -0.549557085037386      -0.153467337026572        1.00284432696773     
 -0.666534910849068      -9.821825733633595E-002 -0.132807182473256     
  0.367958460275059       0.805178165665835      -0.644436407679638     
  -2.60886674189637       0.713529785377977       -1.83534095774850     
  0.204921576197969      -0.681142389828687      -0.902076581641670     
  -1.08074069942747       -1.89920889291419        1.36219845675243     
 -0.598013117002240      -0.993961382074887       -1.09195262340661     
  0.835260755613141      -0.488362938337741       0.994772762472884     
  0.769596778495025      -3.360677318971066E-002 -9.094762045604864E-002
   1.32326781587198       0.264086452703160      -2.122705265246770E-002
 -0.470978900630608       -1.01938183429427        1.15836502436912     
 -0.740338083427535        3.87605468701029       0.102083106003985     
   1.39322959335055        1.69499222131895       0.773857517008650     
   1.00484499029432       6.608199667339980E-002   1.10636370151294     
  -2.34043445427924       -1.47634494162764      -0.423678205248999     
  0.233563368362019        1.18014534806784       5.404010304510296E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.86492762636717        34.0614737572250        40.7227164907849     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.55403857968791        7.59092542949300        7.59303168610602     
**************************************************
     Configuration num.    593
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.092330248958120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.67763738568100      -5.226357870211309E-002 -0.151956166432996     
  5.133683506967573E-002   7.99514120213839      -0.175692225288915     
 -4.111781116416858E-002 -4.478437824233240E-002   7.91433584747473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.35818171644893        1.53914402606515        6.49200251285002     
   5.09656182193069        1.47026237139742        6.04550855393700     
   1.79419430449805        5.35409973080975        6.15023552604192     
   1.44990651136105        1.47635190390833        2.41256418980397     
   5.81547398127404        5.41160460244529        6.09978368615035     
   5.27716991663396        1.83383387633841        2.24088982261688     
   1.78248167336185        5.45177275378392        2.02569512719761     
   5.74837596767618        5.81845343282772        2.24789782458281     
   3.45682549218724        3.47186631519213       0.284435555278236     
   7.24101164197329        3.43508686679858       0.121448629731899     
   3.49603273538524        7.57215296059673       0.203572830910024     
   7.30409864560569        7.59849624949101       1.178973342152992E-002
   3.57733236759152        3.56807958144550        4.18018517716458     
   7.33033387847736        3.37165435103128        4.17131595712401     
   3.51289229037961        7.38108331577924        4.11585310618604     
   7.55926647848040        7.55277702086546        4.33654886058171     
   3.25116130927427        3.24739636198915        6.32515591298089     
   3.73536994717099        1.52908449807199       0.478952279441204     
   1.50540715212897        3.14553828659592       0.583237180462856     
  6.272748796455110E-002   3.87513111906064        6.25727367162334     
   6.74603037426174        1.44143755450412        7.57091345395827     
   5.33189430067409        3.78144684611616      -4.951429185060918E-002
   3.22198783591071        7.58434209291106        6.16685647509090     
   3.26189900360942        5.35176705755067       0.239859973949495     
   1.67754501165357       2.436266499371097E-003  0.663174145193706     
  0.209182530750107        7.12133732750616        6.25116599102229     
   7.48972234840026        5.54104682254956       0.530077086265567     
   5.44760697687891        7.34518522990532      -0.243634198326463     
   3.92605113157963        3.99550390939312        2.21730533770438     
   3.40443159292092        1.43807203977463        3.95918785472500     
   1.69486233115613        3.33023840244026        3.97151705735381     
   7.15541141266466        3.15670345576528        1.95761640799577     
   7.53403811800493        1.50823527330652        4.25719351800324     
   5.47537150899961        3.23260088310186        4.42956352279206     
   3.89183275156884        7.31802557766824        2.25168333057440     
   3.80597085939379        5.42741381334286        4.57377699574817     
   1.69876188408716        7.36174862597798        4.04521218775546     
   7.40767771125578        7.76327664264002        1.82042846646022     
   7.50341378412705        5.35464936800433        3.71723677653909     
   5.70660071673865        7.52706347431046        4.34134199797213     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.426483636940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.01822182296709      -9.374876866920527E-002 -5.063623782760040E-002
  -1.10088644702686      -0.454915505789471       0.684798053562679     
   1.62663338626043       0.478837051096910      -0.455897577815420     
  0.402372998249340       0.486647010445426       0.615222393788131     
 -0.951761172680313       0.174595931459690       0.576127853293986     
 -0.123132043993936      -0.964158344159507      -0.411722530494844     
 -0.643781082899855      -3.248141751798658E-002   1.17144754016837     
 -0.308303372529618      -0.730915581357147       -1.20584574502146     
   1.31377839374340      -8.432187800347735E-002  0.276574809200338     
 -0.260017237393009       0.975220873734090      -0.243729934813212     
   1.74656861179064      -0.421073552185404      -0.523134731536721     
  0.293844648187950       3.703383336908912E-002 -0.115759817700845     
 -0.803483018061058      -0.735797342776669      -0.279021167712020     
   2.30142836241707        1.17366815851825       -1.22416547523818     
  0.846198751299342       0.906162127674296        1.03371479103660     
  0.477706663232431       -1.06285671313221       -2.04413003125473     
 -0.657460170898185      -0.645791026355372       -1.69475055052763     
  0.212528474164502       0.404744845245853       0.191311707841556     
  3.058992936872786E-002  0.192063325876547      -0.376005747776919     
  -1.18465447871608      -0.867626213225213       0.103229754887358     
   1.94365237078998       0.322315633705138       0.612861913348229     
   1.55161080156121      -3.031045680019100E-002 -0.538646232066896     
 -3.216281127903833E-003  0.821193070864787      -0.234205205074683     
  -1.01172000521407        1.75915085939178       -1.00901114866816     
  -1.05379794276720      -0.883006854686737      -0.823030052715034     
  -1.18248475327695      -8.609627039514466E-003  0.659206573725532     
  0.335068263125239      -0.603013091208198      -0.720658955642088     
 -0.132153851012821      -0.860433549291542       0.143693212875676     
 -0.488355307554185       -1.14735700859290        1.08133132949101     
  0.979086058323709       6.759042247570725E-002  3.825177128238254E-002
 -0.306616092866192        1.86742577450818       0.227974379888163     
 -0.340984239224010      -0.317071314838672        2.03395302018030     
 -0.190970950106661      -0.745692537384464       0.862203300747299     
 -0.455390702189243       0.592040667885252       0.316249413787293     
 -0.430171210796078      -0.349807260728049      -0.905338663345052     
 -0.125832896126862       0.506623932032633      -0.273253860483027     
 -0.693102043582041       0.119964274978752      -0.484180899515323     
  -1.19049455881925       0.358521162550964        1.47389701902604     
 -0.402503156333611       2.478890743246889E-002   1.31217641163259     
  -1.04511796742740      -0.225460024542609       0.178383628322955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7892100379614       -21.8875320751880      -0.787565713232053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.441776243087620        21.0337877726834        12.7412952110639     
**************************************************
     Configuration num.    594
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.092330248958120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68669908885335      -0.161840542245264      -0.117773810342921     
  5.199466821215832E-002   8.16551538056637      -9.490741374790906E-002
 -4.108089985666504E-002 -4.474417547098818E-002   7.90723117734350     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.48186538048998        1.63181533278977        6.46226733780120     
   5.08652102288386        1.45363137399328        6.14547129048855     
   1.65472832072966        5.54290858198799        6.02130626630044     
   1.55337126900400        1.38406462008019        2.39264704068450     
   5.59349420493886        5.46714215842269        6.18629464206005     
   5.27805913656854        1.78049940621903        2.29023451860496     
   1.74878411783667        5.60279686234950        1.97443801083746     
   5.70223492588675        5.74424606532443        2.18928398166984     
   3.56805629269736        3.69833633959751       0.215858854353989     
   7.43820916779831        3.45269759613880       0.367375642897659     
   3.59263437049163        7.67776236337959       0.156405158760646     
   7.35967182535391        7.56111278314700       0.224813737979118     
   3.53302360792641        3.60507261030318        4.34538840357347     
   7.52756234989859        3.48176010027795        4.29137035256551     
   3.60754901608227        7.61874984091249        4.15371774505751     
   7.42338852437033        7.44990613543046        4.03184680589735     
   3.25373566478813        3.17674560417592        6.22953450210401     
   3.79386266420701        1.63415647895584       0.533848444687324     
   1.64375203827760        3.60695205987438       0.620952200564311     
   7.38673955284734        3.61239545244668        6.24119068787273     
   7.30116004825055        1.39487317182263       5.558840304328103E-002
   5.43246381809782        3.83231292822103       0.240305172899524     
   3.21890572789626      -1.847423118965703E-002   6.11177707074349     
   3.26920196026099        5.66006133086600        7.72699005662613     
   1.65992019081408        7.88572263899788       0.484467181972907     
   7.33627681095038        7.23241484634467        6.10866173625974     
   7.51178975922895        5.52652995540202       0.548458720708548     
   5.43368195422977        7.33073896378914       7.941609520736184E-002
   3.62908563011358        3.91487768474119        2.11013069123995     
   3.55069528398435        1.75613383360159        3.84496550548980     
   1.56964314809596        4.05402864389727        4.08936812478412     
   7.32067658377638        3.12662082413236        2.25739923023405     
  6.529646880798101E-002   1.50685322845567        4.87554467586856     
   5.39970118597024        3.32073958956438        4.42518129284423     
   3.77876370130329        7.06945073719646        2.02170510998049     
   3.75830203741388        5.57352287413874        4.61629393763513     
   1.68862039805101        7.26572019602599        3.85376675130200     
   7.03838877113173        7.94056104408166        2.22087035376140     
   7.12110255717423        5.55807360769799        4.17142477992963     
   5.47652850786772        7.66216338077372        4.34199416847047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.490656924245     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.938464688993235      -0.733191604242599        1.63954065432703     
   2.02690757318073       0.223827685226514       0.247423007895082     
 -0.164582066239932        1.28861336967295       6.402532206401647E-002
 -0.454523798008469       0.813143500881717      -0.381028433581632     
  0.109384917433394       0.301492063952815       1.168736678819041E-002
   1.03561129170056      -6.683989231316041E-002 -0.480570795905955     
   1.40513176620759       0.169846673624066        1.14317223198043     
  -1.30760534708089      -0.805164675489871      -4.678934333039599E-002
 -0.472749581393433      -0.597766967399700        1.09340074112230     
  -1.07495231802161       0.273348834127392       -1.04207247058604     
 -0.194977112627316      -0.675909498841030       0.448737774561842     
 -0.145449263371560       0.476324088431154      -0.722789207237599     
 -0.608404380338018        1.24348679991631       -1.51641564796484     
  -2.42870488799177      -0.704372726139724      -0.400138964242783     
 -0.305715593956200      -0.804501788026292      -0.549651286742294     
 -0.343179755733440        1.19846414858471        2.65986964094251     
  0.561996529907091       0.617402988509554      -0.468873689805320     
 -0.445722752537177      -0.713509982067383      -0.343479959905623     
 -0.322829598575545       -1.21112236389933      -0.869855340075054     
  0.986763104158318       0.799757631048666       4.317411961057310E-002
 -0.318414405167600       0.291637220946273       3.095049689503866E-002
  0.971059789711050      -0.136872535631906      -0.718555120185781     
  0.390724585828946      -0.520944030324080       0.344917622944108     
 -0.289863246122876      -0.357836227825876      -0.351604698408982     
 -0.140801097887492       0.185650474952213       0.166011807556733     
   1.40676472179720      -0.574597572146685       0.673464488552403     
 -8.781684090048676E-002  8.228113168780748E-002 -0.253414986407626     
  0.407850247035250       0.504472294729293      -0.820161863656720     
  0.634579692605321       0.585734318817146        1.53312526656843     
  -1.40248024380836       -2.25398111335383       0.190938140161618     
   1.34746256921660      -0.630160274437941       0.312381897021009     
 -2.363708050760296E-002 -9.219872565065207E-002  0.725266352290196     
 -0.880674776038013       0.282277847099277       -2.75584805991964     
   1.34513435056719      -0.140432803911865       0.208548270203748     
 -0.434761199681131        1.25544735688979        1.56950549056084     
 -6.257754417884513E-002  0.163781425634195       0.382980939773212     
 -0.333867462223186        1.03339677989612       2.218429361515239E-002
   1.17331069199504      -0.225876056606838      -0.627500738440353     
 -2.729365388889604E-002  -1.21513631504829      -0.984786909801501     
 -0.599317900881646       0.667276275728413      -0.180864395792340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.52349621688370       -72.7384606461477       -44.2258388076725     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.0851314397556        23.5450852483274        17.7095355555352     
**************************************************
     Configuration num.    595
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.092330248958120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10168916993234      -0.226405770990869      -0.121452058481054     
  4.959134340460963E-002   7.85058021709736      -1.412057269999933E-002
 -3.970468110535647E-002 -4.324523621920829E-002   7.64233727639213     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.935979159702643        1.49842776137415        5.09848661194291     
   5.00128951843358        1.21432915154588        5.22323168673717     
  0.925824002372741        5.42757816409370        4.91707396282378     
  0.815851468893012        1.52921799707244        1.28158124125960     
   5.03102037024330        5.15917116685361        5.00080346704657     
   4.84038087941505        1.37285874438908        1.43335805347652     
  0.917832240604623        5.70895181485569        1.16405882171863     
   5.17351597430399        5.17409155852232        1.33465928684090     
   3.03362354885837        3.35971208297143        7.13214194280532     
   6.89836994008789        3.18455883217860        6.85813340419028     
   3.09170496972161        7.10981736400569        7.00669878726460     
   6.99964903471962        7.20655564899612        7.07275521384211     
   2.94153995302683        3.31692789301799        3.23249123877576     
   7.10922582701591        3.07549133460744        3.09052614717217     
   3.14810612384445        7.16347976101061        3.28423803403679     
   7.21932139276148        7.32088240828220        3.22755351819058     
   2.95438926780395        3.69840726653814        5.19547413492832     
   2.83135890951738        1.38642495122555        6.73643014569312     
  0.846655130564418        3.79471332964069        7.42407742932418     
   7.31154039861700        3.55075171125816        5.12499396696217     
   7.35558069241810        1.30283913999655        6.83825323244178     
   4.91476850661620        2.99902004338820        7.06664793001498     
   3.37205591052848        6.82809599716616        5.11221639642129     
   3.73363325390591        5.17552433296683        7.19702684026848     
   1.04589856958993        7.06095095492421        6.98869495900214     
   6.92710990926391        6.87720258353993        5.06188986567077     
   6.57744776921877        5.10575481130442        7.12140486970703     
   5.11688161191767        7.63579660219284        7.22305796663429     
   2.94943609135196        2.79099309490146        1.46651186020414     
   3.21653574167552        1.19744999931714        3.63012634048530     
   1.10678953860720        3.12186266876579        3.35845196224468     
   6.85800757178248        2.79139237657701        1.31561724856581     
   6.77441077034925        1.32962341648490        3.49775447446488     
   5.08259597480923        3.31416350102862        3.32240272326883     
   2.90083449140108        7.59126993349141        1.39655272171957     
   2.61146215663909        5.36165928734833        3.21863525963874     
   1.01730997987138        7.57861050000967        3.78314557394249     
   7.27497250053440        7.40579423368182        1.34052990909355     
   7.19036714540475        4.98384574466816        2.93363761295339     
   5.11534356252028        6.99064940978239        3.00074720781990     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.328177043986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.02079017601504        1.13656877983952        1.77037875786762     
  -1.04269598821467       0.122133725027013       2.341328411042163E-002
  0.194067089710845      -0.708068280815678        1.08231203350397     
   1.15799242439764        1.37789920494282      -0.758804198527000     
  0.651483739731880      -0.577742473540596       0.485225423255003     
 -3.626195617013958E-002 -0.552027515696729       0.373349560864741     
  0.146854546732055       -1.29088676551821       0.632770891927659     
  0.573344721655986      -6.598940898106956E-002  0.560011917108958     
 -0.604465431485425      -0.945984142633686      -0.626554191823846     
  0.939895290513193       0.651503027074392        2.23396057194354     
  0.737370389299915        1.46280733332048       0.624344766746176     
 -7.035519715344624E-002 -0.343088175167866       -1.51821233339192     
   1.14778322314235      -0.287372726791628        1.64060741537865     
 -0.526318987337365        1.76671104374026        1.60896767776147     
 -0.887871929219151        1.12796822797131      -1.936137183499796E-003
  -1.70975865948277       -1.78401396060471       0.614518943775564     
 -0.128505023075549      -3.614962984265271E-002  6.515451542028494E-002
 -0.752755737373257      -0.607684264473441       1.572376406600733E-002
  0.997191303910199      -0.250797407108908      -0.135646817869983     
 -0.508719879203946      -0.724728161493805      -0.929584538978886     
  0.214579197039375      -0.848361327599168      -0.695144262838960     
  0.886840661237806       -1.16874582612828      -0.390102113453690     
 -0.167824366077081        1.01496532338837        1.40260295128015     
  -2.09803512265336        1.51796848720876       0.432905059940274     
 -0.269898891445878      -0.180050448936184      -0.405509282631152     
 -0.260484251113269       0.570182590355018       0.863570303742566     
  0.561689563099996        1.26841553263335       0.876182353741007     
 -0.215891864377945      -0.713419510265464      -0.248463823644453     
  0.370201351617764        1.03683889618472       -1.49306343443801     
  0.416758543645577       0.765949095153375      -2.453279453476884E-002
  -1.51484378278644      -0.222324668885314      -0.890350900085125     
  0.219860529642200       0.218167245526987       -1.29448334031182     
  0.369146808126282       -1.41240878640515       0.352117932765937     
  -1.02860007258535       0.591079887188503      -0.318235046612369     
 -0.686546609324967      -0.938037033875065      -0.888005129181725     
  0.162134134652399      -0.963832060083324       -2.09118485432427     
 -0.155738939508384      -0.912227988389576       -1.99761993637933     
  0.423009502724309      -0.303746559274271      -0.269947442193714     
   1.11876236512380        1.42325048728593      -0.548577601586116     
  0.341980341078323      -0.183507274473002      -0.132074651738009     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.8726321523867      -1.068061812136760E-002   15.1113687268029     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.7185959480311        1.34110686491517        11.9583235221387     
**************************************************
     Configuration num.    596
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.092330248958120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03908650055795      -8.801406966339664E-002  3.846137173595987E-002
  4.897178664024045E-002   7.77443505127363       1.286991646536974E-002
 -4.028170524922222E-002 -4.387371489519858E-002   7.75340259671051     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.87284210296135        1.58358019059576        6.64819370289282     
   5.91972399654449        1.67708928891728        6.44651946070990     
   1.98506487838633        5.54371784709362        6.68938655338687     
   1.53609275471849        1.42277788122953        2.79221899246132     
   5.73137146755582        5.45351102307456        6.38028794407871     
   5.90480105444939        1.52997384468440        2.63085168348359     
   1.79805646292067        5.16184368093216        2.60392899465943     
   5.96654629986021        5.54318545736629        2.73030397821711     
   3.94494543474588        3.68404302229017       0.818045229691443     
   7.85268606722852        3.57683061449551       0.716017060562367     
   3.98843349676253        7.60728724609839       0.843177368951536     
   7.90666165901376        7.35353863497676       0.775336774882495     
   3.75798046769668        3.37169050875512        4.55491879581135     
   7.75365596621529        3.42753113275873        4.64240603294299     
   3.91701924752943        7.42051548926720        4.73400983863323     
   7.98566837116662        7.33159897653031        4.81758240390595     
   3.39642962715997        3.87668485225438        6.71995960362353     
   4.07713198213794        1.62948188588312       0.182909233199927     
   2.02075253699521        3.39237384262543        1.22544638496029     
  0.108624808904890        3.34556929190177        6.51056053614451     
   7.82398681128792        1.50139509128550       0.934941099664135     
   5.89824259282003        3.69755450600153       0.471466289568115     
   4.06636469122990        7.16445044342646        6.67320697378645     
   3.97652763926341        5.72559421487168        1.04239884364022     
   2.03614340126381        7.53016418097902       0.594050783621915     
   7.33091455206520        7.50499843300375        6.64107616821599     
  0.104279318812815        5.51051863110045       0.538287500037575     
   5.88116938263426        7.43658392867957        1.09793750910942     
   4.33900471251923        3.46372589806394        2.65743997448503     
   4.19654619115764        1.44097904520012        4.95203290488619     
   1.80512242831981        3.13550251645113        4.27240944603166     
   7.43767087126120        3.48100877274128        2.68010252815519     
   7.58674459399946        1.44432746278528        4.52485913893763     
   5.83203502977655        3.81587489595247        4.75120768624291     
   3.60287169882312       0.425857092872838        2.68065358714701     
   3.69771636098031        5.43761799821940        4.54801760337960     
   1.93294241596679        7.60167512380409        5.05744041592881     
  7.962002488350092E-002   7.27038316585369        2.71747379575295     
  0.135616459048050        5.54461242439941        4.90165133714578     
   5.94464860310999        7.08445152639151        4.38380398267368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.162121169400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.506217301966256       0.292503988993182       0.613400711353268     
  0.209773712160013      -0.238273345374499        1.34929074314665     
 -0.490954108043918        1.10206144832212      -0.955479821223492     
  0.711727983257914      -0.367468990883164       -1.26849050208287     
  0.157432650858008       0.652970858069065        1.15430610906153     
 -0.915884420255683       2.184333871247902E-002 -4.103760111305063E-002
  0.491127040207888        1.27621381818604        1.49568109950048     
 -0.791595554711629       -1.09075614369413      -0.760312828826638     
  0.442311433605237       -1.08473125784017      -0.280501602644553     
 -0.225449246531734       -1.46512575976519      -0.287821955083767     
 -0.125308493923075      -0.302140390030960      -0.690611783425987     
 -0.145593928087251       8.728611105803555E-002  0.124699856713422     
   1.65805879925300        1.39607908851472      -4.354762538816796E-002
   1.41704664615617       0.487922779839875       1.728776966697727E-002
 -0.386473947919431      -0.641131006385712      -0.699206169399565     
  -1.62076000542888      -0.514949097993837      -0.593622925021893     
  0.996226481496902       -1.28091361837503       -1.38902193486094     
 -0.419332054764400        1.46857355598675        1.04316524523096     
 -0.956212496216613       0.255533487446857      -0.662459409014379     
  6.709744086414427E-004 -0.349905842277897       0.449397954309025     
  4.621934225716769E-002  0.793187961495864      -0.290946660256941     
  0.482354996194403       0.125945946858680      -0.899361963415146     
  0.461402060676242      -0.566362827871233       -1.20072909899109     
 -0.815259602117478       -2.06300158988137        1.07587196767991     
  -1.60731784198519       0.273677075108558      -0.329407204077858     
   1.10259392889306      -0.351206752534496       3.619608701833453E-002
 -0.245167354121029       0.298314626647967       0.690242720956402     
   1.07116870133521      -6.379419799838193E-002  0.315265021708413     
 -0.703141001394196      -0.267310761642969       0.864643969898270     
 -0.955443651207228        2.20480913973621      -0.248514336759076     
  9.069042134473332E-002  0.841818780409064       0.494864884970859     
  0.886464720507226        1.12289187262858       0.375442235127430     
  0.198488983819543       0.808254306917599      -4.277157596672134E-002
 -0.123946516486938      -0.887514799634586       0.825574775547159     
  0.841402237627872       -1.20873334914529       0.545742369344628     
 -0.709483319131952       4.215507438585880E-002 -0.891892659143158     
 -0.400977738130659       0.583061396147305      -0.102203378468741     
  0.443407376158345      -0.620464210189047       0.269895606727756     
 -9.255895334178955E-002  -1.26264183579662      -0.472732522366090     
 -0.480025098245388       0.463997922077137       0.427895082933129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.0036850297694       -15.6521224110460        6.89225169492486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.75700461775206        17.3518801215475        1.26218452455224     
**************************************************
     Configuration num.    597
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.163190979245631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73573718127272      -0.330668321743385       4.851613587292777E-002
  4.922391630003870E-002   7.83595614515945       3.921311354570423E-002
 -4.082462889300889E-002 -4.446505225357138E-002   7.85790426977517     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.952542449638611        1.29962207549206        2.09666979852449     
   4.80333167526504       0.962048450902861        1.73939510475709     
   1.01742297641721        5.30381593050314        1.69072432777603     
  0.902150693502792        1.26864574732475        5.80450492435191     
   4.93893902336402        5.23732621840624        1.98176931073635     
   4.57834867620120        1.28763342812179        5.62984629010039     
  0.608539752938320        5.44721106012420        5.65287120082376     
   4.30926774534509        5.09129314133227        5.84179766711506     
   2.82254816192820        3.36445539785455        3.78356500829054     
   6.62565701578198        3.13106480558560        3.81891852456986     
   2.83778087121725        7.07317916820584        3.79377501807098     
   6.58237269356661        6.84602487041210        3.84642504557197     
   2.72093038278429        3.17819752748000        7.80634817031214     
   6.54689738046036        3.06296276484086        7.74265232491415     
   2.61470435541614        7.21659344766410        7.78465068144421     
   6.58809056906400        6.94129850269401        7.74918748161045     
   2.75439061460891        3.69222699403788        1.91652956448337     
   3.10667401882681        1.35981079090478        3.48907196293924     
  0.838647049740247        3.12351395644622        3.61001390492560     
   6.43678218631005        2.71679254174820        1.72702440642767     
   6.40976898456073        1.12166244457047        3.96330390496555     
   4.81540683788882        3.71009184547097        3.86128726153106     
   2.73175442780662        7.13961933947383        1.77553955863267     
   2.83487624979587        5.25040043466625        3.87841035880119     
  0.787331556674515        7.42712051040070        3.79535468448697     
   6.67803201282570        7.04226963056400        1.92719381919784     
   7.06366532277317        4.97681628689075        3.60864893239851     
   4.67316418011838        6.54007213177923        3.85865364655732     
   2.61909129086071        3.00253247676538        5.73694573507039     
   2.86938059345467        1.24814886293507        7.68341345400541     
  0.834551529203754        2.86077262489515       8.634094171536297E-002
   6.45961234392598        3.28442222206552        5.84255405536646     
   6.17993559056554       0.890424399071841        7.47600626925965     
   4.62353167226966        3.29137962997928        7.68126099931223     
   2.76101214739273        7.37869782283896        5.68073625254990     
   2.21118667271354        5.28920558411262        7.46532238154692     
  0.796340669137632        7.47572139455058        7.67043125008261     
   6.36573873457830        6.70808621417041        5.71498778822714     
   6.68501405790599        4.94238921292437        7.90169755800153     
   4.64677959367635        6.82193327572406       0.122977631428947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.919066516777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.787435010361196       0.792127804840035       -1.10469334200891     
  0.237284652620510       0.891772937439174      -0.287688954546736     
 -0.516546874390621      -0.533419895229964       0.397371519376224     
 -0.774684043424942        1.09586367773052       0.264599646331952     
 -0.648208383045802       -2.14489584968168      -0.947406355154634     
  0.642532943448669       0.122505566903337       0.416844341697733     
 -0.362563212185821      -0.489132827812310       0.257401477999079     
   1.48750082939254       0.326823158828010       0.517124490201641     
 -0.117599064293996       -1.25524680177268      -0.256637808715313     
  8.379197623434569E-002  -1.33173141141575      -0.570390534052256     
 -0.206626997273391        1.39734613677578      -0.839402619719468     
  0.643852717028086        1.35849253225947       0.273230111125680     
 -0.897960437940535       0.248972622514814      -8.525875064730890E-002
  8.386223564898421E-002 -0.723154354401643       0.346865733366192     
   1.76582965821282      -0.669593797171654       -1.36894228963349     
 -0.592339666230897      -0.887454626525570      -0.432669272903409     
  0.594538355355753      -0.150976938253428       -1.56051686704776     
 -0.228448507536300      -0.243380439452333       0.233751806032706     
  0.152349592587352      -6.188622440361703E-002  0.803877885251460     
  0.159144940088744       0.375115776838714        1.53602660629867     
 -0.529872440549093      -0.444395599995979       8.678929462654494E-002
  -1.01701542252327       -1.12394996698970       0.365828957291320     
 -0.298612275979678      -0.131361366091183        1.93327216850353     
  -2.71013841526744      -0.828759907164092        1.03479222519957     
   1.06046297423032       3.289738149371818E-003  0.988892207076861     
 -0.104446212963562       0.598992768549710      -0.641624496737993     
 -0.109817945886644       0.109319991216525      -0.300476007124232     
  0.808007291243752        1.87061733250470      -0.225724648737360     
  0.294587702869245       0.309857148743796       0.102513301888726     
  0.941950947837377      -0.259219771415556       0.703760292433591     
 -1.586396006863061E-002  0.703635227555042      -0.718912699498919     
  0.954704893465931      -9.554974218535090E-003  -1.26517000668087     
  0.429503986372386        1.76505344958526      -0.335206203126247     
  -1.11050183908191       0.215359203243507      -3.026065094724679E-002
  1.676526594124121E-002 -0.125006417693237       0.264119058227070     
  0.697461343518389      -0.789603413944709      -0.120988395867449     
  -1.57027675581293      -7.229508447592460E-003 -0.488660296313615     
  0.729205034154349      -0.336286682940385        1.06469009756508     
   1.14859667133763       0.572047061645006       0.560828635712469     
 -0.324951543643921      -0.216965113736296      -0.579321688671217     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.50140608809197        8.22501949104117      -0.358291248139988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.4770878971781      -0.446012737489441        4.28993800741038     
**************************************************
     Configuration num.    598
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.163190979245631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98159768758777      -0.115572077369301       0.175340022171336     
  4.946810629781525E-002   7.81321163182058      -3.591845196092228E-002
 -3.988769116243684E-002 -4.344456569249072E-002   7.67756296127584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.505098177871048        1.36644383465439        1.91239238020269     
   4.57886954621081        1.33584905999685        2.04868467856228     
  0.757720352851668        5.52027962039592        2.02767520374685     
   1.46673350598870        1.36915722895608        5.98924095774063     
   4.74174264899428        5.21714022675843        2.29644021015830     
   5.22713316297949        1.55170786264577        5.87450680465425     
  0.952895541438637        5.39889879693705        5.76598456292942     
   4.79506547230641        5.53476144547222        5.96810293374317     
   2.85405463139892        3.26241469172116        3.97770458491643     
   6.95824108315393        3.35227287610942        4.04320788141516     
   2.76569558907282        7.28613389796126        4.06359243602114     
   6.82531987177894        7.17822954784033        4.06824126328291     
   3.01301862887321        3.47473390284901       0.233725715637545     
   6.90029628877448        3.46232922068614       0.204077152934907     
   2.86086403486515        7.39200074702113       0.174560985773109     
   6.78406175403420        7.19360413981223       0.234255077379836     
   3.41204049334074        3.27500067126847        2.04662858236317     
   3.10001088269172        1.33540066551028        4.29584380879342     
  0.904703781157825        2.97197149315760        3.80667231216757     
   6.56766887533153        3.43731043029592        1.96991432248881     
   6.55537771984214        1.29686436365884        3.90055521933484     
   4.64829726431921        3.72076300558569        4.25245498352844     
   2.41031570099674        7.68836663930794        2.12788795757165     
   2.35638227301515        5.18497014192187        3.73984919560376     
  0.873924114963789        7.42158168429440        4.23113248819117     
   6.85509923443455        7.12552711177832        2.21023242308810     
   6.92628563718460        5.22638555319356        4.17474142079042     
   4.74846831232547        7.10331923405305        3.77265048617516     
   2.67462744362179        3.54190410102186        5.87953977206113     
   3.17713341780460        1.50102494922297        7.72179770021106     
  0.893718108412017        3.32193058385417       0.626075713981183     
   7.21286630719016        3.25340623769114        6.13189721436547     
   6.62471115611257        1.41163078835904       0.276111051846982     
   4.88698897674680        3.70553235180580        7.53451328152579     
   2.80358249298819        7.18201990069441        5.97048384598731     
   2.53969578011570        5.40338916383575       0.519403907047888     
  0.696853012573628        7.53353027054751        7.55715487249651     
   6.32621826342472        7.31711162330723        5.98544368928373     
   7.14897358260031        5.25774824704875        7.54838301744523     
   4.70531004944401        7.08190230591747       0.468372225876171     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.011923407161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.336989534887332        1.19348195191750       0.642283804967162     
   1.61133631804668      -0.742911147728265       0.713685996607199     
  0.198079168839420       -1.15847763805217      -0.847395722281393     
  -2.60583408683175        2.25904912693034      -0.367491548962417     
  0.129420550496857       3.781228870383774E-002 -0.793899796548895     
 -0.679517094985360        1.26912229332425       0.617359938268552     
 -0.465181201247896      -0.739517605595538       0.780173464296050     
  0.250759548684089       -1.18962147204281       0.237612746355289     
  -1.11446103782084        1.15075565755364      -0.270078377833559     
 -0.305187646366628       -1.18655878178543       0.438545746690026     
  0.680056791877902      -0.958473152937948       -1.84178324458669     
 -0.825908301935820       0.228373606027006       0.475450164350542     
  -1.37022837510492       0.402303329893107       -1.46416605644052     
 -0.171611685545080      -0.777604988870041      -3.626608886711420E-002
  -1.14675142753528      -0.930702453618782        1.25692735826692     
 -0.572809392542035        1.30260043757506      -0.156522451565837     
 -0.865537655398843      -0.233754674235553        1.06218848157410     
  0.983550750820119       0.620945137495128       0.147367482394240     
 -0.359694688021571       4.446666492380692E-002 -0.292119082815971     
 -9.355467901168779E-002  0.403262568633384        2.72689029656680     
  4.177868121393445E-002   1.16066101722886       3.094688580088934E-002
   1.94651616343567      -0.123695077195769       0.281856919167193     
  0.929912802837076      -0.422232809803598      -0.572380809536256     
  0.864702216554817        1.31433492377575       7.930893244647204E-002
  -1.40544986836112       4.032509378201229E-002  0.152604048877482     
  0.814073162186246      -0.747239276312883       -1.24680082917665     
  0.571824883532102       0.543796554749822       7.701717621136639E-004
 -0.409215404958272      -0.646411845473167       0.424984852025379     
 -0.652350692469587       0.499427597535929        1.37085607048459     
 -3.610245071970329E-003 -0.862305788816664      -0.289756141674869     
  0.685777108959615      -0.279253503899291      -0.569458415920343     
  0.251219972860812      -0.858998389158347       -2.86037027187277     
 -0.576339088644779      -0.627890313305253       0.497948312486641     
 -0.249018576972876       0.106523246576012      -2.809293031744721E-002
   1.23536388310491       -1.36019896087091      -0.371296004949232     
  0.767157892105706       0.481625759201038      -0.705152497693998     
  0.909254590005227      -9.511714080579070E-002  0.242622626386695     
  0.776881733763174      -0.377449758115823      -0.559598315297265     
 -0.371890097043066        1.46724658005449        1.00372842210643     
  0.938206482613188      -0.198676399849572       9.260721804975131E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.66404023057625        20.1800473615079        25.5977000129666     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.74127478137726        14.9322103034655       -16.7974621624514     
**************************************************
     Configuration num.    599
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.163190979245631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92814264244358      -3.267882308554584E-002  0.151638750354764     
  4.944961071042069E-002   7.80243629215776      -4.550650955211766E-002
 -4.010608645293832E-002 -4.368243577892986E-002   7.71959957819651     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.518207012199177        1.36622316439502        1.94629156468648     
   4.58559708623241        1.40772485133068        2.11794511237208     
  0.749801133023169        5.52134221162359        1.98252495459925     
   1.46677138729589        1.38977993519828        6.00866254203152     
   4.75124994586094        5.20320576655457        2.33982995077511     
   5.18570403686761        1.67215194542323        5.86126246916411     
  0.931976689195913        5.35209932898097        5.86285532282700     
   4.72033473491477        5.61171993996928        6.05520089006765     
   2.79425229087568        3.35774399362798        3.96072598796539     
   6.89902531594382        3.29133995901542        3.95034602828775     
   2.71204573068253        7.29745141561362        4.02750500879918     
   6.74418144033932        7.20611731799115        4.02252272371300     
   2.98661964654580        3.58066173164679       0.157818531783198     
   6.82551824263334        3.52853121319851       0.191693432217541     
   2.78824000160441        7.43442765215493       0.225596187503530     
   6.72073731477404        7.22072154576497       0.109517558186205     
   3.41693853512200        3.26379329027061        2.04168061725363     
   3.14315433616558        1.47694214637812        4.21412220296993     
  0.709648961170593        2.94713799524756        3.79988970448953     
   6.37320048988971        3.49611081236350        2.19419306870510     
   6.57494380321583        1.34699398573267        3.94309737968208     
   4.65790083810965        3.92375556947150        4.46487053148301     
   2.47615685234358        7.57975089132377        2.03107693364954     
   2.46326646310314        5.28366666615879        3.86114164244681     
  0.783802789089977        7.46690444619311        4.15893511330362     
   6.85258849847477        7.25765685431213        2.09171962910712     
   6.82237208164712        5.26363760078678        4.10934554162477     
   4.63422677278088        6.99140262334409        3.89972646132859     
   2.43869456007056        3.52020389007962        6.04058263068157     
   3.00189924261342        1.49201370179557        7.76202251155707     
  0.857397159939090        3.41548730246297       0.678435175882654     
   7.05237827097996        3.33559610244351        5.83209583039719     
   6.57763013585422        1.35741157045481       0.271289071700909     
   4.93880291126147        3.63190377964602        7.45202603413517     
   2.84733030293331        7.15649702251291        6.06216640231636     
   2.68174706358001        5.52304938932520       0.453930923945182     
  0.815273333470358        7.51919351275396       7.485659268959072E-002
   6.56374255262705        7.35354333632752        5.91642694700572     
   7.11022667081525        5.35672256040651        7.81309226836589     
   4.70393403545176        7.06673411657335       0.612712099100449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.865563265455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.549855037446449E-002  0.280147651099452       0.122215886931247     
   1.68001639483068       -1.97034980522101      -0.535733301706610     
  0.248374449183228      -0.479636734205209      -0.264677979391062     
  -2.76458099542512       0.359681110425364      -0.489094958843573     
  2.406370567112641E-002   1.31934738088170      -0.493239121522797     
  3.619209588644956E-004  0.447684326320897       0.880745608163967     
  -1.20883694129155       0.114953443186115       0.165659160271316     
  0.807477731152416      -0.402573131725351      -6.679589182092147E-003
  0.195192428529204        1.02344778166796       0.682897468556919     
  -1.91026177644968        1.83395803404977        1.95615803498682     
  0.418142442374247      -0.200669316975795       -1.13985706388656     
 -0.227901710915052       0.120772367760021       0.388891638225459     
 -0.881538533817244      -0.528488215660680       0.859632726538645     
  0.126407672330665       -1.38206316170971      -0.395968003984315     
  0.674221034836691       -1.40246440088855       0.372056131228529     
 -0.242051615709129        1.93675367490668        1.44322402408175     
  -1.29510006164862       0.752031892940644       0.788860809934916     
  0.173744359783054      -0.205835024937820       0.368368953807753     
   3.36570017535255       0.178413687077408      -0.584250847419330     
  0.732816764183678      -0.731976534879881       -1.95055888565252     
  -1.00609892620713       0.405933758361489      -0.393641556006682     
 -0.421516175587626       -1.72560020762736      -0.666391385660207     
  0.229617590572634       0.528818114094043        1.98893899270502     
 -0.546200279669349       0.295170252585786      -0.282579806751462     
  0.529635488361359      -4.030245582803112E-002  4.260668726015679E-002
  0.397187494463538      -0.824778496593522       0.318160354269319     
   1.30890591875907       0.605665653980780      -0.443090279762416     
  0.165780775824774       0.458907130529099       0.199876416057248     
 -3.837573491763608E-003  0.664482248181501      -0.947182077286292     
  0.658089664764976       0.694167082433531       0.190874126870066     
  0.218470821603449      -0.167669395346521      -0.669881152593856     
  0.347934126280004      -0.470652790587452        2.22523516701014     
 -0.455952268471026        1.23976596552456       0.102152290694363     
  -1.42574634815875       7.982750110204001E-002  0.410527163710462     
  0.221716733495506      -0.508961828508419       -1.58778001244691     
 -0.157541344220148       -1.93657390157507      -0.586150497131955     
  0.126226272563578       3.951117915795112E-002  -1.01006298855899     
 -0.544494690545170      -0.313644590111405       0.145929884252161     
 -4.011784721103721E-002 -0.575396885212098      -2.619496155001751E-002
  0.568311902415267       0.476160546013226       -1.17576628304334     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.01944899550894        32.1445661374107        18.5769092590426     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.74688566414591        17.1765096810788       -10.5688697949296     
**************************************************
     Configuration num.    600
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.163190979245631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86011567976739       0.123965617219759       2.050116492036724E-002
  4.977780406545999E-002   7.87083428150278      -2.549838232086615E-002
 -4.122228256572718E-002 -4.489816559259860E-002   7.93444445096844     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.571485041295193        1.45028933436534        2.06018877305277     
   4.75012866293102        1.43149800113371        2.22663160956666     
  0.774965546564468        5.51803605799855        1.95964183970000     
   1.17465412219252        1.49357448555404        6.03424763807359     
   4.81943326585546        5.33159957088224        2.37276013004971     
   4.98221099748750        1.94179966926531        5.98719954777030     
  0.768241037141041        5.43151859366993        6.21113841492078     
   4.69659684486246        5.74291522296166        6.33418791147158     
   2.76695177943363        3.64062333764577        4.11397217262066     
   6.75789802569919        3.60619453193494        4.10118524686987     
   2.81058963610089        7.44118881867234        4.10669988777305     
   6.81239063456556        7.44948827312928        4.12880332339070     
   2.72374606462532        3.46800331708668       0.264846322024378     
   6.73598094906909        3.47438994117971       0.167354514337845     
   2.96920007685334        7.41721089625987       0.194255808219620     
   6.78470113492221        7.58877597611540       0.207286572732456     
   3.19228761952739        3.61633195206440        2.12628395479578     
   3.06226659797554        1.46286181379976        4.41110376571171     
  0.588614946092817        3.19255833135928        3.60571263131861     
   6.36558563376377        3.48468467277787        2.17288874991281     
   6.36439014158322        1.53601539830247        3.98073702123941     
   4.86281347883866        3.85712943652010        4.36543808272429     
   2.81621734000157        7.68581004229617        2.17101441471917     
   2.38827550374126        5.53314904720833        3.91408149509904     
  0.791162279966337       5.808281042533069E-002   4.10684662104194     
   6.85489555905104        7.52926883690821        2.19097560505636     
   7.30663509898575        5.33291694144902        3.97985433067430     
   4.86686828419044        7.00898562795193        3.90878921878327     
   2.52173923222480        3.57390465769705        5.99137888331700     
   2.92037932034711        1.52549131921006       2.082370631826821E-002
  0.908991688779939        3.26527779368287       0.357682073739123     
   7.29420059798976        3.30929494374634        6.12323796189311     
   6.51205116031461        1.48143206391764       0.239310641900029     
   4.70598735667397        3.75682274345169        7.75080186213492     
   2.67804087210595        7.31965148972276        6.08935125449419     
   2.73894997724249        5.50378509133013       0.167779937557597     
  0.733583599417302        7.45804129643388        7.86295381010702     
   6.52827785424062        7.40662408807640        6.05356443956524     
   6.78469602207577        5.50712454184100       4.864670392228138E-002
   4.80638503639675        7.36857905214181       0.264706789422606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.151258061102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.533572164433427      -0.142539855755827       0.528304184902847     
 -0.418140833623501      -0.128334287138353      -0.279591094891128     
  0.319339067204063      -0.500727458481423       0.627035834828897     
 -0.419998939787208      -8.192238616322808E-002  0.143600892594925     
  3.719464267768543E-003  0.349713385753638       -1.19388737522274     
 -0.177673016956784      -0.464055528800841       0.361361332230412     
  0.133125088536593       0.110309953420363      -0.521277976010808     
  9.228303625368689E-002 -0.300596148320463      -0.287220073728636     
 -0.433378412308244      -0.477397153638139      -0.946969762335398     
 -0.284035224385208       -1.71150778235288       0.479823855890284     
 -0.237744042428224      -0.116016156119181      -0.381317587949936     
 -0.397396300615968       0.181285448451181       0.201078905193764     
   2.20491949431452       0.391596204776302       -1.17600720833520     
  0.155805317756297        1.13703637197510      -1.867620848711464E-002
  -2.13807561798697        1.36970986584077      -3.181851604957367E-002
 -0.980221576478039       -2.70549831212035       -1.54102937655222     
 -0.421496673104157       -1.01920934581448       0.725901772597514     
  0.927582459699036        1.30963945506446      -0.465826114975087     
   3.88888797639498      -0.989755448777610      -0.364401495565462     
 -0.181794008712799       0.116874939270170       -1.47374773767060     
 -0.382999661444359       0.364182606590274       0.621845890722476     
  -1.25975669968258       0.293456610935575       0.974531308823775     
 -0.349685591485020      -0.214475380522811      -0.525881751681987     
  0.148812867069237      -0.519425138884293       0.307966580846449     
  0.140033649854239      -0.757990097963923       0.300916232743690     
  0.385667108840240      -0.578974877750511      -0.553182048129972     
 -0.695646779122243        3.27209244080348       0.558364740536030     
 -0.567235262902887       0.236881413472799       0.867992034164378     
 -0.236889497376715       0.399113134138201       0.525778923260580     
  0.234960978470678       0.298683698750397       0.129460877444304     
  -1.43004205283657       0.413636727963149       0.692304386644131     
  -1.47015038043148       0.599063936298950       7.486522059975978E-002
 -0.352209321152842        2.93857799108762       9.575445636802131E-002
  0.701070548016185      -0.865294960271357      -0.140099998453176     
  0.844893568131108       -1.13309253264159      -0.101078242863618     
 -0.679378531579747      -0.377796341978389       0.191083157805913     
  0.967668640442287      -0.208438874000391       0.708599464420265     
  0.324787822151170       2.752104719495591E-002  1.869925460081062E-002
  0.905437183082401      -0.364117476669327       0.290348751647862     
  0.598712904013414      -0.147103118497631       0.572354709118274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.5648605223112       -24.5189582526877       -53.4198841540680     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0801651379240        18.9335392814462      -5.704792024263228E-002
**************************************************
     Configuration num.    601
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.163190979245631E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68937719142616      -0.148902734353335       0.164369516600051     
  5.017726541131002E-002   7.91773760656057      -4.557970989524494E-002
 -4.078469029699001E-002 -4.442155224368109E-002   7.85021690873261     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.974243786053754        1.61238396526084        2.27149395032960     
   4.78289274271753        1.45047890844863        2.50786545260374     
   1.04771832768654        5.44960069196319        2.24604953376517     
  0.804181299307572        1.71624547522118        6.22086563672588     
   4.82731091176039        5.19413167382534        2.33602088559717     
   4.65443246518596        1.67421180539520        6.40360200208608     
  0.798951632623554        5.63214504386319        6.41715664980072     
   4.66832534452723        5.69809970700237        6.14693675953720     
   2.81365250720883        3.56885690742172        4.22500187265966     
   6.57714558451444        3.55434072374169        4.31423367726396     
   2.74833412357062        7.55649433230448        4.34285967050093     
   6.57557873430305        7.31250008993769        4.28044851290209     
   2.88286239119974        3.62676112229064       0.330894245701245     
   6.75483014334418        3.46333280363947       0.424226522251819     
   2.94719916985669        7.59376485400034       0.246868506364443     
   6.67760012173537        7.45815966101287       0.402880875937026     
   3.25237405027651        3.57362632285796        2.26989582706689     
   3.00544284786401        1.55981230387574        4.22979634405710     
  0.864161734161233        3.24266449888742        3.83335110592537     
   6.34409006345067        3.22597612749267        2.29556903926857     
   6.18146483090095        1.49006260087537        4.34377254196093     
   4.66985099255771        3.81161568631260        4.49431136222285     
   2.40922724128197        7.34656730477181        2.23700988122917     
   2.44037436029976        5.64316093735361        4.36292475169241     
  0.816790775661072        7.81029819012566        4.54357093171738     
   6.89879897121167        7.34825566609740        2.30290212199883     
   6.74999998224832        5.47278669444232        4.21838360661089     
   4.64649432456699        7.08522945670724        3.88099501181535     
   2.55241447824890        3.46688476506699        6.26446679287148     
   3.30996009151920        1.58731809986075       0.546708774450144     
  0.972912302873784        3.40298233563484       0.528466322336508     
   6.95355418214121        3.48541151740650        6.32880136164155     
   6.49836726001339        1.56251219281588       0.229683936184800     
   5.10627728041663        3.77942900453306        7.75964806485793     
   3.33411562000003        7.52208890243172        6.27567189868001     
   2.66849108462827        5.47813495587137       0.405216778787273     
   1.04340192162165        7.49729870654932        7.76357782271354     
   6.33152264097865        7.47730740058106        6.35457653854501     
   7.17746637936128        5.35099213076860       0.594110497844416     
   4.79270859571943        7.35430700216497       0.660274220181022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.308305892904     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292728730439225       -1.28550647370787      -8.474126673705855E-002
 -0.247791977885870       -1.23206981287183      -0.827670806380480     
 -0.345473576306598       0.795039279806236       0.545358167895915     
 -0.497010954526652      -0.265237644978117      -0.581652719651192     
  0.645967954230532        2.08665543333261      -0.604116344458938     
  0.839156107256544       0.158730503544715      -0.505517532919097     
  0.519738029965848      -0.571783107751255       -1.40910166338698     
  0.394166411230928       -1.02894183084901      -1.816153812393319E-002
 -0.745130159689777       9.802704546549758E-002  0.952480538380773     
   1.06405078199800       -1.41048309779840       0.387179953819560     
  0.218201591777278      -0.915403300356265       -1.66825020590918     
  0.548385609700926        1.86367476723704      -0.120612986808618     
   1.12488592667287       -1.50451490317798      -1.664170200824369E-002
   1.74849368934558      -0.203374020687886      -0.376297582145969     
  0.198380686065523       -1.19166682762425        2.97278416966587     
  0.652197599625450      -0.211752523999640       0.507226661020989     
  -1.17202640728187      -0.267610979014987       0.320841384864596     
 -0.164207169515168       0.400767949467997      -7.835978396539767E-002
  9.649843101087925E-002  0.481081700789735       0.403266971185448     
  9.795614459940827E-002  0.896809288369400        1.46250732100283     
  0.927184678365634       5.938506887352103E-003  0.857610788463348     
  3.688959379159387E-002  0.208643608671355       0.356296971773771     
  0.167216086558748        1.33777812509122       0.466542481352407     
  0.275463468199467       -1.34652466301896       0.508666379652158     
 -1.147570288727513E-002  0.571080297548119       0.313460781775858     
  0.407574044747634       0.730942981520674       0.576054055371722     
  0.620229608302066       -1.17119597873835       0.316857279714138     
  7.576594690204970E-003  0.257124998002789       0.600468213971105     
  4.957593187078075E-002 -3.419865822111428E-002 -0.606641621635777     
  -1.52080818486146       0.805323016478967      -0.792308366745891     
  0.330367768435536       -1.03999485101703       0.714521838161785     
   1.16882719917944       0.143486687490106       -1.75701632075438     
  0.501743266669600      -0.919584970185075       0.161038345165920     
  -4.97629376434772       0.872116026847207       0.523373215564579     
 -0.907281746973381       0.832591465797987       -1.45543907165263     
  0.456100379217437       0.793512217105351      -0.983522516285997     
  -1.05605194276931        1.99773632714671      -0.217078696334875     
  5.421574067138647E-002 -0.873823295860470       -1.08377225360757     
  -1.19056171567299       0.995108951581824      -2.094720353799028E-002
 -3.179307893943864E-002 -0.865823338455789       0.253971179559525     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.4777418818295       -21.7558309522435       -1.48294705822641     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.48059424515389        19.9646810702273       -7.42134562019848     
**************************************************
     Configuration num.    602
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.277852008697168E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87795426620283       6.239321722814745E-002  0.231127699827515     
  5.074561729727381E-002   7.83160918670798      -0.261023377395074     
 -4.082028147264349E-002 -4.446031716386641E-002   7.85706748053907     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.496904332732247        1.11577273487695        2.13956461783308     
   4.61057418272507        1.15594378275321        2.41138635447494     
  0.888545560163527        5.02820978442990        2.27259856799919     
  0.512901263619375       0.961470987773341        5.89790566258900     
   4.53910894865082        5.09356679902578        2.29636755187566     
   4.66360333925372        1.21944702646987        6.43267556644790     
  0.414040164660079        5.11257515833403        6.16358780704635     
   4.41429561242454        4.91632980407412        6.17945043074303     
   2.62495471589700        3.21281757647657        4.25541497957692     
   6.50006612721168        3.21728640394387        4.35571227636788     
   2.69592266092027        7.14752170720910        4.08832171648563     
   6.52382140116338        7.09733839543946        4.17024770450796     
   2.55108471059134        3.04448021884487       0.308368802845449     
   6.59524601372959        3.16073636326069       0.421920417582399     
   2.63576089737927        7.06445391736869       0.121607939219864     
   6.51392325158919        7.09583377413928       0.179168783483533     
   2.20595266535180        3.04538233027902        2.37495411486104     
   2.70292347672900        1.03954524624803        4.53988692630140     
  0.648986372817032        3.09285785713696        4.70239636645881     
   6.84781342168731        3.04744115512887        2.50354250763553     
   6.45772692074541        1.33914451766538        4.34470640487025     
   4.50649662505517        3.36859038973051        3.95733045001366     
   2.80779096262847        6.95425096554460        2.14713698000764     
   2.48018951129767        5.16430716408701        3.88354573577531     
  0.569883318973105        7.21598983558373        3.77602752760110     
   6.35916464291680        7.37746606232662        2.10306880653862     
   6.54053607534256        5.16444612746512        3.97794537918932     
   4.54930000308841        6.90931132715921        4.09474520358094     
   2.78882348821565        3.15123137751531        6.19488685517413     
   2.23642298445375        1.11389322798905       0.307433411527701     
  0.739815222226479        3.35134715796838       0.203957590575276     
   6.14904425019763        3.15511541360767        6.29172691395537     
   6.92119661524503        1.18942280006836       0.218307374187864     
   4.72518414896923        2.48354499791923       0.862905472564484     
   2.08045594260695        6.78909406124766        5.93165903635946     
   3.02445333069625        5.09262362519649       0.287903320992108     
  0.631148948448323        6.56199459869993       0.365677854923629     
   6.44823251636514        7.01467475234812        6.04644568303137     
   6.10849281575331        5.10563043873636       0.440539099508274     
   4.47626417035443        7.29368303338860        7.70759531226671     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.055347070702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.222212187476362      -0.124466227851079      -0.137531171019838     
 -0.894597675639777       -1.78820231718788        2.67603626952918     
  -1.63115905164517       0.292867268956934      -0.755230342016134     
  0.717683007854849       0.980066024079489       0.587866975732042     
  0.405937997276594       0.616244666493901       6.518129479851997E-002
 -0.654764121824501      -0.434076888257373      -0.496871620780194     
  0.509309282772937      -0.647398960544300       0.138928439400117     
  0.117786022630330        1.48368677326746      -0.200634296466699     
  -1.37500177393236       -1.03534798076868       0.373391437602542     
  0.281736965066493       0.486148754667823      -0.208820171801017     
  -1.70202055340963       -2.79745730985119      -0.435620218612155     
 -0.765716127730276      -0.259099377545106       -1.95673453607137     
  0.614038198201476       7.930248135163513E-002  0.413563153961411     
  0.388906162350758      -0.293599678423938        1.15558067914373     
  -1.08065149160797      -0.623272643609242       0.130022596760914     
 -0.157974420699787      -0.635356117002343       0.807515778408173     
  0.734837401389705      -0.775431888250596      -0.889169550844806     
  0.341607469783667        3.20675997351458      -3.393661509088555E-002
 -0.376387951722572       0.178129548801098      -0.619543416156066     
  0.702055967415229      -0.215122419183107       -2.05649645038631     
 -0.339767510341611       -1.32000339131232        1.05091904754753     
  0.448884865216991      -0.395997207670547       0.316032749430704     
  0.120353964385887       0.820296175891674      -0.996878596757299     
  0.459508889806582      -0.965496402027688        1.26287349809964     
  0.184801803377833       8.422736784692497E-002 -6.697852190664078E-002
  0.245688216019367      -0.421510004299523      -0.194625633028186     
  0.807012385647351      -0.127878616013556       0.894392915083357     
   1.13514648965006       1.906497704696204E-002   1.04293758028527     
   1.10962874669798       0.248775787633677       0.928119793219986     
  3.609932627105307E-002  6.063054481141608E-002 -0.175596330108351     
  -1.69453574878192       0.833929259578634      -0.707784651579756     
 -0.295371058119138       0.685308906780286       0.678111031696911     
 -0.144343323510647       0.209244624836521       8.720284929909650E-002
 -0.799504695422948        3.05016868890685       -3.42475845405472     
  0.675797988488316       0.186825832208996       0.946062844569529     
 -0.171325409705932      -0.982182416113061      -8.352630178490779E-002
 -0.118921351283850       0.478703020795314      -0.539913783262987     
   1.09938208271493      -0.281423333733942        1.08395834436174     
  0.406741963948156      -0.355900553749764      -0.768072540936921     
  0.431735956036511       0.485355908139089       0.126183988817490     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1993410835954       -15.5693187466956       -15.2385536696814     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3276263909074        15.6870821999149       -15.4938663312542     
**************************************************
     Configuration num.    603
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.277852008697168E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85561890564642       0.121418943255816       2.924236872558653E-002
  5.055413086723531E-002   7.91869378574713      -0.117451465165362     
 -4.087663535484967E-002 -4.452169624738675E-002   7.86791444774761     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33302994535757        1.64876636883625        2.42349389326726     
   2.36651856681477        1.61002370422638        2.57430573790837     
   6.41659791608849        5.66563206565290        2.51076942273939     
   6.36594950553334        1.73542006269430        6.56554893245888     
   2.25231736835086        5.63278962467559        2.24773217743545     
   2.46760873628195        1.70678097201371        6.40503781227968     
   6.16858188465389        5.77787668756473        6.49739959964071     
   2.31855440852795        5.74400987974547        6.42818383884854     
  0.314664565962707        3.50772079757962        4.48417053520052     
   4.34688404280719        3.59414878611850        4.56416538904953     
  0.399811671474477        7.73486911984030        4.28239037209796     
   4.12706773510815        7.66287957903211        4.39917381902393     
  0.350149273859978        3.75749111603764       0.540974880791109     
   4.27769912151988        3.81924333733090       0.676622091798715     
  0.360619064879622        7.67047161387513       0.429862305504831     
   4.28871176411694        7.92449302756918       0.342520156704462     
  0.472597142449177        3.22141720980523        2.52868817264113     
  0.469987896237006        1.69348167757286        4.94414160684872     
   6.35456859528759        3.17382794341571        4.48885383945284     
   4.07384100016323        3.85643850518544        2.62966080475859     
   4.22880426356301        1.64169248593666        4.27332602172888     
   2.33591075884945        3.60576124845037        4.86694619863965     
  0.753193261984711        7.86326118086794        2.40518711431720     
  0.179690204495850        5.45549599783800        3.83326613081607     
   6.27249395332940        7.70401561167874        3.84548817357323     
   3.94050230240150        7.36563876243984        2.36551151144640     
   4.46308922417434        5.73954894375444        4.80430871335660     
   2.31785890986249        7.65676166812323        4.67034492917212     
   7.67008549654916        3.85536675349433        6.50836432073918     
  0.444239419202697        1.79278858183791       0.444146169226562     
   6.14380496841228        3.89116103206862       0.815492698543831     
   4.16861688416135        3.37199192822416        6.47298847187195     
   4.31249489194985        1.79020265914237        1.02900144391558     
   2.25151223948134        3.78852772757925       0.464420174982956     
  0.168112778962499        7.44263453139088        6.28215813466371     
  0.385987377581158        5.62880492626919       0.614472021487849     
   6.21114574443880        7.74240960141523       0.726659519877434     
   4.64694360709460       8.963126930426317E-002   6.45641506470955     
   4.00140281370540        5.77944980658790       0.109036393256842     
   2.35213402559398        7.73527827069964      -0.101189298388031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.430902125314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.158053281841537       0.684358936876764        1.04448010921845     
  0.599725357678684       0.905365422542753      -0.299138826351679     
  -2.40639818000179       0.564615940436080      -0.508632872011709     
  0.556616721712734       0.832048360504345      -0.802351837300225     
  0.970774856144035       2.165199995624031E-002  0.758073532574023     
 -0.907369987084165       0.559363541588287       0.475117252963921     
 -0.240923065368612      -3.186606370507863E-002  8.861085370908930E-002
 -0.453213999281684      -0.958091212855411      -0.906794694240872     
  0.674362101796109       0.553289647220667      -5.493169241490354E-002
 -0.497649330788627       0.152918931813250      -0.484046578564907     
 -0.865189464524749      -0.964012895954278        1.48398655111777     
   2.95444825222116       2.117859763713471E-002 -0.885486617087041     
 -0.400028824772326       -1.74660379002784       0.125853340187706     
  -1.09666228403901      -0.514817075957058       -1.09780312015325     
  0.931602317382126       0.731219849393314      -0.727632675250211     
 -0.107745188790481       -2.88314111486013        1.25557295615861     
  9.622944674002838E-003  0.203395153979131       0.125406847262058     
  0.437553256965337       -1.46516577854779      -0.371559541396950     
  -1.94537525768262        1.16873500572508      -0.819020854333969     
 -1.887953726524884E-002  0.941765530668450      -0.100637871311797     
 -0.793953312520523      -0.195181516939244      -0.211459935230129     
  -1.00762895734752       0.633677828884956       -1.06242246937380     
 -0.168355777926848      -0.333848677324738      -0.875985865899319     
   1.80705912710329       0.784536461149216        1.84129536371353     
  0.792655205170893       0.452105170782530       0.830099934163802     
 -0.772164638327993      -1.066914495354630E-002 -0.289572419262013     
 -0.101151755817434      -0.496749020912337       3.253393511014988E-002
 -0.615775851008039      -0.667079220101614      -2.574272673872775E-002
  0.713264201197641        1.08304191540029       0.338005956546876     
 -0.858360826199806       -1.58510105194818      -0.661667606258313     
  0.576769644016482      -0.120461017375577      -0.210245926430291     
   1.91213417658964       0.227593295727658        1.00553996459820     
 -0.131993084743040       0.553535141706652      -0.682926832663558     
  0.662930739895193       1.570907830886297E-002 -0.169251121951481     
  -1.31359273188391      -0.744244077050859       0.206938643456350     
 -2.472240765400159E-002   1.77690774309588       0.105706040402164     
  0.926517042357726      -0.347649284641154      -0.319661644415121     
 -0.728439722565068      -0.187535261413569       0.246837168744801     
   1.45310666047601      -2.444888859882991E-002  0.568840610266543     
 -0.362151903947523       0.399411357782238        1.03249119402645     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.1691266650163       -36.0654542914465       -29.7422613246460     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.25378143246325        19.4128905935456        17.6062441887798     
**************************************************
     Configuration num.    604
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.277852008697168E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06733912289221       1.862348063414347E-002  0.390336077215105     
  4.981946576347359E-002   7.75228933242927      -0.178492462539595     
 -4.017078869354607E-002 -4.375290766246902E-002   7.73205343339322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36911184791484        1.82096812588841        2.34579931776866     
   2.35219271005006        1.58659684603974        2.42975525020917     
   6.54186098639475        5.69281403192044        2.60800693894821     
   6.44952400644198        1.90582540810829        6.29858710838263     
   2.23433592611670        5.63422935390783        2.37170329538072     
   2.35524986599506        1.86877341632173        6.09055746416590     
   6.46609769545167        5.80702171292635        6.29920286075441     
   2.37318942913979        5.66779218045061        6.21647644108111     
  0.182916714066531        3.69297225353447        4.21091673455273     
   4.51410349599390        3.64647277496254        4.19703131732185     
  0.371609042339360        7.69526483629592        4.07950585467824     
   4.40111940993031        7.58631371344597        4.18148251178046     
  0.408150199714574        3.83499387249991       0.391376868292135     
   4.41175585005917        3.83380502028920       0.527586735192668     
  0.436371456418767        7.71998477592448       0.186580866983126     
   4.43129468320245        7.63580383218502       0.470434359736362     
  0.737673766943831        3.61622307723039        2.33205412700723     
  0.629228519860930        1.84312094440255        4.52579365035564     
   6.27790534728129        3.31776719599901        4.16579324028671     
   3.99599213832871        3.36254505135792        2.43696993311383     
   4.11611728724971        1.74018440017582        4.69320255887764     
   2.28610529521426        3.96148498075408        4.64704724494917     
  0.333953507463656       3.236204131665555E-002   2.26731468619989     
  0.261182703489000        5.73671318000973        3.93596824737195     
   6.42060967964247        7.63239033411699        4.65346954806613     
   4.74233724841095       0.157675785380885        2.49053120144520     
   4.53098943984885        5.61531392086822        3.82643534564429     
   2.35859649367090        7.59750982170082        3.90140817032607     
   8.01288238482306        3.78832906297398        6.53703983483395     
  9.785307543451922E-002   1.84924196605538       9.299816129563332E-002
   6.38672551827327        4.00109093946663       0.951060053185972     
   4.69114795273900        4.04430842362497        6.25561531724425     
   4.42532668372683        1.80256740733683       0.173764898150484     
   2.51497433569947        3.77874387136411       5.600722915066163E-002
  0.564287306316698        7.63284088548107        5.86593095835774     
  0.692203970807142        5.83221084212143       0.356360676172245     
   6.33446342701142        7.37452350047989       0.362608809923910     
   4.15650713798411        7.20787637933583        6.12347820290196     
   4.24140003419301        5.72233286083473       0.625940566009615     
   2.28805311395357        7.65646519893933       0.855274019580289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.119804359405     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.128983323244347E-002 -0.448599891918651      -0.643062497355571     
  0.229817621159664        1.80560946524998       0.722613420093626     
 -0.548318175110906       0.913254305736063      -0.971416389185664     
 -0.956387311504317      -0.170952642878913       0.565554327343496     
   1.05278861484483      -0.281632771209031      -3.767781764540784E-002
  0.237064967397307       0.306825421728950        1.39530110868646     
  -1.33847542659990      -1.322633057649630E-002  0.847601807414913     
  0.820014912310831      -0.214331267904909       4.825605722636977E-003
   2.77700428147278       0.466020375486455       0.141359632375492     
  -3.67717036966511        1.05398636464893        1.99017337116690     
  0.174569426350494      -0.336873493108854      -0.956384274072411     
 -0.105557159370346      -0.388617026570506       0.995420958507347     
 -3.219581905480007E-002 -0.335427771887629       -1.13157005163289     
 -0.132200502931461      -0.196140165788643      -0.857892881952206     
 -0.187991824255589      -0.612642276472467       2.300766334417732E-003
  -1.02713170395216      -0.686798184120825       -1.77643863356985     
 -0.948988751216243      -0.191183116752611      -0.715239227359058     
  -1.30283235172618       0.377068948748945       -1.59863518934961     
   2.82618541966971       4.038316112481163E-002 -7.909656372896059E-003
  0.407681982109026       0.103488185829275      -0.794805429387365     
   1.12802693669696       9.523356996382261E-002 -0.703235616931805     
  2.840158899185138E-002 -0.195008925777108      -0.336095666430948     
  -2.57390370903829       0.448277607924978        1.22261628185947     
 -0.939880469807747       -1.09599635005577       0.112579455245909     
  0.131691447550947       0.399572355976231      -0.461856083899247     
 -0.143113668140680       0.155593730679553       0.913666071496606     
  0.364259372331720       0.404750471328930      -1.602208033936446E-002
  0.532451362806576      -0.540608957219354      -3.202268138422098E-002
 -0.403510984610185        1.08587441096150      -0.408963660116980     
  4.190211117194063E-002  0.509662647836865       0.991713672464086     
  0.587171109144820      -0.493488749433269       0.479767734544365     
  0.779111035008938      -3.146632228440127E-002 -0.507479195069687     
  0.741365047764844       2.505642790225474E-002  0.682002832698712     
  -1.63564225513289      -0.457073605735855       0.158380018418345     
 -1.853044654652573E-002 -0.814213064796296        2.60477462522303     
 -0.752577994323082       -1.81010827492189      -0.118073851976520     
   1.72103272162998       0.439260889895129      -0.211605507567795     
 -0.223576164620549       0.409871334633411       9.289426125917467E-002
 -5.363424365615931E-002  0.174760532200248       0.857388199591043     
   2.33325330046389       9.887630760159864E-002  -2.50139022648757     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.9213228651539       -12.2637890665740       -5.45735253637570     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.18257271008400        33.6675330326058       -36.7455645715341     
**************************************************
     Configuration num.    605
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.277852008697168E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89368803430790       0.149617365121926      -0.162685919912517     
  4.886625532043629E-002   7.78208553306574       4.267565679010953E-002
 -4.129912960155174E-002 -4.498186525001293E-002   7.94923593032365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.43273919551647        1.91483691644457        2.60332681843001     
   2.34938777435349        1.84308497373843        2.52179590196469     
   6.58032664512485        6.03380132108756        2.27690026581826     
   6.64330773033097        2.31913109680628        6.28085592507782     
   2.50906772385249        5.88112164121722        2.49432849393582     
   2.55653090170477        1.96304984716146        6.60656097477248     
   6.96985330090482        6.15416656759718        6.27706921212399     
   2.86773050910435        6.10262026975299        6.36499819738702     
  0.697308409620557        3.83476149614811        4.49851451141158     
   4.66391082264153        4.03340993972259        4.37358750582998     
  0.772564882593321       6.927779570291780E-002   4.48111758215413     
   4.70218941880089       0.146212011528516        4.40550245577698     
  0.633787598631525        3.84822572454529       0.585956957373593     
   4.72271453497713        4.12472562679294       0.412000245236581     
  0.705725314425711       5.022991905711022E-002  0.357508562873439     
   4.88865434887977       0.177667227892980       0.298946267439165     
  0.861454663198856        3.59772130652587        2.53294830204872     
  0.607253433249093        1.90060745068706        4.67458384283939     
   6.56130653114274        3.80925422105959        4.09470410094135     
   4.39049120788269        4.16081493740778        2.45500954681583     
   4.53194977226823        1.94410283332815        4.21997542522153     
   2.71398717626982        3.89583158092973        4.73651394927081     
  0.490302341905779       0.243654356469906        2.41841178344091     
  0.818226505619331        5.88663689829363        4.24563327064747     
   6.51964438957507       0.263347089793160        4.71224504160026     
   5.33976329397511        7.77334025624297        2.51582056397733     
   4.65780310170131        5.93641990811535        4.26162499968150     
   2.82551193535140       0.101259344923730        4.31530783323023     
  0.379407941704190        3.88595827021458        6.53051281632396     
   1.17083558132123        1.94271754743258       0.410138803759716     
   6.69452205136277        3.66903559898354       0.474303535566990     
   4.75051882298439        4.11992165143467        6.31027892137161     
   4.28931869831921        2.10222227771039       0.611820379969439     
   2.48035259333118        4.28991306414953       0.515822673089488     
   1.08129252726769        7.64160955031255        6.47548187007231     
  0.284044385825603        5.89232515737033       0.713256246689781     
   6.80488996582136       0.540430679759124      -6.405104433003865E-002
   4.19707658975589       0.328559874772733        6.43512721913756     
   5.14556202365993        6.02533826166628       6.628642492710473E-003
   2.80828669051658        7.38686388743845       0.646754536707350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.408809483029     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.412638571561246        1.88476516334388       -1.17957050877365     
   2.02614273854173       0.688029837443962      -0.259194567667124     
  0.676372898856586       -2.00329852675593       0.425971428683134     
 -0.808232489486428      -1.711159026714365E-002  0.242609149277795     
  0.698759961087408       -1.07745205396835      -0.441448476991135     
   1.13472063932817        1.47071598592927      -0.787191536768216     
  -1.16241007930611      -0.518648325281469       0.555264883165825     
   1.46715828868398       -1.53782703652002       0.248776514550943     
  0.608525302314065       0.464252808150453      -0.341939685929347     
  -1.42174636527241      -0.284716897381582      -0.397634007402438     
 -0.396239066183015       -1.00594316517349      -0.460142641369614     
 -0.734003738808074       -1.15165879100368       0.434751854494109     
   1.00977857110604       0.682439683068723      -7.857409026627114E-002
 -0.640098757650686       -1.27051973541870       0.229592055275899     
   1.24526213413541      -0.398293694123144        1.82309070005188     
  -1.75113651430026       0.414289934903010       0.247856659536946     
 -0.497221992582453       0.653203738687848       0.639485102905773     
  0.530755032384168       0.314399672727276       0.159272487299049     
   1.01217471389990       0.822085423476289       0.654939078974013     
  0.443056365644751       0.284397556814132       -1.28074172699524     
  0.668815066797652        1.90504204985502       1.314997037990568E-002
  -1.49759322163384      -1.997938935380358E-002 -6.287930718732009E-002
  7.574075321465142E-002 -0.419607269895528       0.439453349863781     
 -0.804034105600292       8.885779041943022E-003  0.466401521464020     
   2.22434485932244      -0.391116369726828       0.439711793325261     
  -1.57666768788094       0.424471316432204       -1.58909165278507     
  0.379087340769564       0.712114971322217       0.913785379018814     
  -2.84815310950592      -0.621997465792858      -0.859331564359843     
  0.258596590287812       0.695743519546207      -0.846158480652972     
 -0.535661955706620      -6.698263795703867E-002 -0.165710643862750     
  -1.43706241884854       8.549557151021868E-002  0.517783263856586     
  0.720746912539279       -1.20192188068176       0.787597325555649     
  0.531556025300931      -0.662141386487731      -0.133054120947576     
   1.14626745215117       0.573142009691806       -1.01614618964485     
 -0.415639024625465      -4.915027912869117E-002 -0.350899638679391     
  2.122099504426956E-002 -3.335134156498729E-002 -0.269552110648193     
  -1.82212262505463       1.454035962287828E-002 -5.676989217441342E-002
   1.14538276774191      -0.527639478846302      -0.292812798092051     
  0.123673495242860       0.670349275560436        1.22624318416770     
 -0.226839123665905       0.498895528408106       0.410230022602781     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0322811599229        8.77324791818089       -49.1850120185124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.4744646153532        6.18334967213121        6.66160734622038     
**************************************************
     Configuration num.    606
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.277852008697168E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98013786372599      -0.167003422334847       0.355003052522783     
  5.028783505732953E-002   7.82626370888651      -0.178834917080055     
 -4.028386645405700E-002 -4.387606881961165E-002   7.75381858451854     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92456832551965        1.61410610125625        2.61077425679499     
   2.84276757312208        1.85872227205769        2.36940086155594     
   6.62277832076629        5.81470678670110        2.52237982802465     
   6.62288315141222        1.86164409241498        6.31712314673826     
   2.76591702975023        5.79407690427081        2.64566196355467     
   2.58144257095367        1.81315449208295        6.26276936572964     
   6.50886900291318        5.72997747244402        6.51522209039857     
   2.42075941810855        5.80944178312497        6.33466821700070     
  0.636135690213693        3.95301422772174        4.37198219469954     
   4.54791850033049        3.78921098166753        4.44400298334466     
  0.603389914359324       3.973443032022523E-002   4.40336753376872     
   4.61188435802747       6.834476542811999E-002   4.57044462841080     
  0.957862485833167        3.90457118547977       0.572835300192739     
   4.51409716579609        3.98732846191934       0.563124838582364     
  0.614270642797191      -1.131584845282659E-002  0.614288572978764     
   4.70511003364107        7.69847478060215       0.475334552521302     
  0.832731945441618        3.53873988137132        2.49898520910573     
  0.892981588746237        1.81593452886803        4.58962733741441     
   6.62471862948723        3.61960303125389        4.46611045368623     
   4.33895718271487        4.05003359734734        2.46196007348235     
   4.39719334067348        1.88888336209694        4.41217601429160     
   2.71115991375927        4.07009410894568        4.45258513451476     
   1.25096148332691       8.508438151998621E-002   2.47443254052867     
  0.502306548300142        5.85605944184216        3.91923665513897     
   6.56050455378982      -1.713438357831992E-002   4.09783555375439     
   4.23819997622540        7.50484965668482        2.51013305675845     
   4.85446074489742        5.95660449240652        4.52366178638717     
   2.82269495616839        7.52704864904900        4.68349543195162     
  0.644305086408192        4.08260324185701        6.38313199868669     
  0.619353781772671        1.92300458456835       0.320203978660062     
   6.59334340765025        4.36399531249385       0.701400718986720     
   4.74985600412035        3.76729711121104        6.35334869419139     
   5.25542803398146        1.74950445300870        1.17927881625437     
   2.76678552254008        3.34196191065522       0.500775674764601     
  0.165194226948513        7.69419691455441        6.11452001707209     
   1.19870389777695        5.82889052058924       0.510576883132430     
   6.74408361026230        7.43384202974379       0.884644229464318     
   4.98998353977336       0.110677306210299        6.56212682227120     
   3.95851608726074        5.81974170154101       0.339655809875216     
   2.89823056674605       0.317491962270607       0.230590633742103     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.273501795367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.191574272739862        2.32272743155678      -6.762653266945133E-002
  0.349190327410994      -0.434224772866279       0.147797136151207     
 -0.502670325709143       -1.45836151720710        1.70095555457558     
 -8.996003230007962E-002  5.655408209689747E-002   1.18347525583163     
 -0.962908842036396       0.684612183380211      -0.328697988917293     
  0.276011023853673       0.179753041037457       0.543424941977703     
 -0.301199044778206       0.166004367673972      -0.720500365643580     
   1.17007982687789       0.562138468885518      -0.907137879951691     
  0.147221950431472      -0.701766639315692      -0.750084646021466     
   1.68908381313173        1.19688374976274      -0.163304240421349     
  0.805658779497854       -2.24456479106953      -0.868122333335872     
  0.607393051100657       -2.55481124577905      -0.248175170445081     
  -1.98594823420618      -0.143051877687239      -0.475674659928941     
   2.22561692665295       -1.15084299570981       0.435945698991835     
   2.21375985166522      -6.559501583423299E-002  -1.34244242959684     
  0.788956316576194       0.118283269844566        1.28203384414888     
  0.303864227294795       0.326761917577664       -1.17872078377530     
 -0.556597012942873        1.77640792911019      -1.172273513700426E-002
  0.358931689671004      -0.494472602020922       0.354175067452270     
   1.01157743217697      -8.460401277504773E-002  0.287403465111589     
  0.138539659868481       0.456713880111724      -3.997142642664204E-003
  -1.61550244729878       4.234612729462386E-002  0.612657561250476     
  -1.51346666806289       0.289066216897719       0.325604348812169     
 -0.227831307269425       0.273214824492190       0.880605220412085     
  0.891622294916500       0.607049728277846        1.41995772064505     
   1.11228681072423       0.834631055046868       -1.30372997101432     
  0.402597451192857       -1.52700711787256       0.282859679135403     
  -2.19823459730886       0.635145341358522       0.536544328416192     
 -0.150091266721585      -0.342234971990755      -0.917400593076380     
 -0.911369095575482      -0.639979106277422      -0.172029550981321     
 -0.585005784098359      -0.214038751600002      -0.107672947382127     
 -0.262424438660367      -0.592195314468820        1.03794742965055     
  -1.74657825280113       0.473987254383406       -1.68880607677452     
 -0.234605691611182       0.297313256577092      -0.651050292577955     
  0.323870312586690      -0.359352810523563      -0.203629424857628     
 -0.897136868124085       0.740993038379677        1.25573230496098     
  9.733750541221872E-003 -0.555051897942140       0.263557888393499     
  0.800132230065392       0.377552625925589      -0.325452765203448     
   1.52939525433646       0.575041135139065      -6.384070109969142E-002
  -2.20122724050139       0.591744849948452      -0.113469089193440     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.78187065372227      -9.569420512624244E-002  -7.67762862201090     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.82844242411737        10.5436583973022       -28.4014012194488     
**************************************************
     Configuration num.    607
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.333170307328485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99195859104100      -0.114624490333895       0.416608395392716     
  5.069449307263942E-002   7.83274951054363      -0.249720909947777     
 -4.030001867805952E-002 -4.389366137353408E-002   7.75692755654791     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96499401459641        1.71421592340647        2.65291208497223     
   2.84953110061064        1.85850385340350        2.41764168384124     
   6.61955221984870        5.80143661148923        2.54490766444429     
   6.70103446250165        1.96210929637194        6.29972633167270     
   2.88304730319147        5.83871550467359        2.68747652848073     
   2.61053669926657        1.86540616533127        6.31259972331444     
   6.50268111323328        5.78993568799409        6.49728025363470     
   2.42187686377868        5.81081824817373        6.36553782588465     
  0.668418702649752        3.85389341689573        4.29597064112191     
   4.57457138358120        3.90885510502605        4.33950646176157     
  0.611620859960864       4.181626424661440E-002   4.39465877477667     
   4.52138154744515      -3.593777682872135E-002   4.55436012290418     
  0.885069869919994        3.84476300255140       0.508244005097157     
   4.59554208064543        4.04101011916137       0.601011748872637     
  0.584293564820299        7.71719777667620       0.286463110296768     
   4.61235998774650      -3.105675992421160E-002  0.656109259630589     
  0.971251496199633        3.67988413360481        2.36345395229065     
  0.720563875417583        2.04338461254251        4.43746858965249     
   6.63514522803397        3.60690907001607        4.45673852589207     
   4.50931373662343        4.12744258925888        2.53281381972963     
   4.43031709135829        1.92486154285659        4.53785297702915     
   2.52943302739576        3.94231309355720        4.46098922174955     
   1.01207468571245        7.79562091367221        2.30838596378125     
  0.429015846347686        5.90045002251881        4.22388225010127     
   6.57532114019549       0.271698357733794        4.19270317520358     
   4.35094023251310        7.74800822295473        2.23478959294645     
   4.91269969405443        5.82058178508010        4.40859742846181     
   2.65193771478897        7.64615643024763        4.67978407460231     
  0.550846385623774        3.97076310172068        6.24533562531949     
  0.529432428400445        1.86613517434568       0.261843515114111     
   6.44785716774101        4.46032815613997       0.797599099017557     
   4.50765276843359        3.82907402300464        6.44113177420092     
   5.07895774217250        1.78847658618237       0.965836627746131     
   2.71060612893095        3.37438210682813       0.482024061864610     
  9.403811969159279E-002  1.228645113216924E-003   6.16233717280193     
   1.04486766717245        5.88467666293609       0.465980784875478     
   6.71588815328232        7.52821581870721        1.02183387547701     
   5.15507127790512      -2.997881682018638E-002   6.50209165161780     
   4.23272790819811        5.81156277282831       0.378011212725641     
   2.69822573177986       0.244875945629083       0.154310610782116     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.785401502435     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.681175722070999        1.73623200923321      -0.893789790689217     
 -0.190116772824531       0.278359011808947      -0.293270820892892     
  0.857345118439031      -8.348752286838715E-002   2.04354750018821     
 -0.781640078938460      -0.492667636715390       0.871524001543620     
  -1.98298290760208       0.760398015238177      -0.959333879833983     
 -0.256088501166101       0.880451730223854      -7.315044104481436E-003
  0.278972416533100       3.976874111412420E-002 -0.732182883938100     
  0.629942977428799      -0.137052806799560      -0.355772695309913     
 -0.691172215741139        2.10959143363983      -0.852229714119918     
  0.623797912072699       -1.51589692346893        2.68334381327907     
 -0.515019800131919      -0.442044577681408      -0.201112306337307     
   2.01929001945619       0.711779830919719       0.337477559238262     
  -1.31893441777710       0.547114776623836      -0.953970816087493     
  6.648422778286327E-002  -2.54488077282421      -0.213485119316553     
   1.58369943347556        1.64597043259208      -0.484202796839068     
  0.990253236177698      -0.317202883503298      -0.752219089438752     
 -0.453961993512317       0.242587693382279      -0.175352958724309     
  0.432571006471877       -2.37533365953761       0.164508412424416     
 -0.377892920519541       0.188094345005923       4.337713162880393E-002
 -8.428135376712614E-002 -0.566990040737421      -0.798547770053234     
 -0.380873441330641      -0.779224288480331      -0.566407869913105     
   1.96357572972096       0.940033126269570      -6.916980772378815E-002
  0.625032676483193       0.375516478299636       -1.18683549742318     
  0.141541597687082      -0.601951471497542      -0.416650530594582     
 -0.304645421841210       -1.33824299694621        1.45747948787992     
 -0.911074413176694      -0.991953010049546        2.19923253475645     
 -0.489436715734162        1.00171693929380      -2.060099009759657E-003
 -2.687954747160602E-003 -0.580498566911135      -0.472522243041396     
 -0.112589245245140       0.137059670729734       0.878395214146815     
 -0.566797504295134       0.131937257069327       0.203550117262552     
  0.980572430357349      -0.911860943669318      -0.967952793296860     
  0.824817138175512      -0.112976265415312      -0.619139006248951     
 -0.296993011879966        1.44954550932846      -0.613010812602061     
  0.587092689480124       0.327432156176353       0.161376289154881     
 -0.100398611195361      -0.235478694206083        1.63608788095848     
 -0.310716341933015      -0.922087654894401       0.437943431450957     
  0.235449919040120      -0.558720929124701      -0.906187844578198     
 -0.843241387901416       0.131809620147176       0.172065485407110     
 -0.635678067608594        2.09047791742299      -0.110396800120603     
 -0.556291315187718      -0.222314290458290       0.327940464760445     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.5977306932484       -2.70494909810234        3.32435714818673     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.44563550345142        18.7067909554832       -39.6746471255244     
**************************************************
     Configuration num.    608
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.333170307328485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95712293318182       8.153926993193153E-002  2.936203332326503E-002
  4.923482389762890E-002   7.81460924245315       1.100280341189735E-002
 -4.080422827667703E-002 -4.444283246845334E-002   7.85397756938398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49388011633892        1.95308239007797        2.80573943884541     
   2.54942998857368        1.86756848799772        2.69918542552922     
   6.77380783538577        5.64989109962299        2.57907725797329     
   6.34892392011238        1.50621148481264        6.59310766246433     
   2.71941450189066        6.01761682559567        2.45727217448511     
   2.43527355123163        1.67249163253288        6.58690205613248     
   6.48557282331009        5.51435192544947        6.52787934529572     
   2.45179869737734        5.56189327421184        6.74692418096171     
  0.592343013584830        3.69283774700258        4.59834193691264     
   4.46275345758888        3.73274258224282        4.64854782545992     
  0.516540832271749        7.60275543355234        4.62256477647382     
   4.61927287611959        7.56092425653084        4.51781745494795     
  0.341255661868452        3.59947048242966       0.752344199472333     
   4.55333352174584        3.63474051735318       0.747748515200496     
  0.450366330754528        7.49749093805084       0.660680265434747     
   4.64343775953810        7.49414629936394       0.595331166314818     
  0.373138987072455        3.56659602587826        2.61582369088283     
  0.459217057937019        1.69506212234362        4.43765383188035     
   6.37192518597476        3.72588501660762        4.53059416119518     
   4.47186821196521        3.25138490593282        2.75539459331432     
   4.46653417595653        1.84612411858163        5.14801354020842     
   2.61641826394483        3.38874338584033        4.91151206743408     
  0.844766401944418        7.13377735617126        2.65414509453775     
  0.416594452761917        5.65342656525038        4.95683974538595     
   6.56648498299290        7.69731543969226        4.18046866236416     
   4.03978616159197       7.872927924776769E-002   2.59286190978617     
   4.32570788352534        5.64248761825616        4.31554744685768     
   2.48083595629187        7.51924129935174        4.92482777693916     
  0.512611741681831        3.49542853876415        6.56966749043305     
  0.726985924860124        1.69665164963499       0.504924510794460     
   6.41618569557678        3.61726934350946       0.628559939921499     
   4.44842996728353        4.20479000693178        6.61606431584945     
   4.35588892651314        1.62678170499443       0.543651051125072     
   2.53235912631968        3.79551792654569       0.682263783266461     
  0.209022106513110        7.62376504107515        6.66541175746908     
  0.331485822955476        5.64381690528486       0.374306499817404     
   6.62775501584744        7.78548420027969        1.28298368239317     
   4.99439899264125        7.23098879253296        6.57154121051552     
   4.64038928625560        5.59568512296079        1.19254771173752     
   2.76834856854166        7.34219042230929       0.392680729181896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.242229570096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.313154971932882      -0.843867271632581      -0.281564972374188     
 -0.162414754901906       0.449553026859114      -0.491072527843837     
 -0.761073524422557       0.516362954893163       0.735129957659144     
  0.693886578204868        1.25553057344583       0.213554262362963     
  0.304252934470501       -2.45229404359325        1.57249126097487     
 -0.452478531336549       0.151452669700375       0.346487631746707     
  0.692502930543466       -1.17404164216548      -0.254648882536025     
 -0.293292869961746      -0.899936956655480       -1.81159246336955     
 -0.619619893818701      -0.632649025431988        1.40433465977735     
 -0.150107955264611       0.574582875821193       0.677525108350579     
  0.674577888813566       -1.18735248522914       0.390817580512824     
  -1.32910288548466      -0.584614022377813       0.812700079647178     
   2.75482126813401      -0.219671252236590       -2.79155033542270     
  -2.06142729809343       0.384863524307245      -0.220059291132723     
  0.728187166087312        1.63630393102373        1.26680852537392     
  0.918732745622237       0.960468206571383        1.79618264112672     
  0.693382378231953       0.966167772875250       0.503983688550819     
  0.297983832920276       0.339700535597161      -3.493913955996096E-002
   1.42580045289163       0.401443092023464       0.423443145519974     
 -0.315184583481399      -9.222872017192624E-002 -0.536292178582839     
   1.06407392273678       -2.03169790551412      -0.595033324356900     
  -2.20800421241223       0.899146338756575       -1.27354877775423     
  -1.19847792918641        1.50842872530406      -2.426834020527484E-002
  0.414284824956094       -1.08119972995694       -1.10364720327813     
  -1.16916949747285      -7.780045278259098E-002  0.356492423706861     
  0.834304875519595       7.120881831601052E-002  0.521615006595938     
  0.885447379913026       0.705516983901599      -0.273942097641035     
  0.420980475064370       0.655350724783205       0.206272632979244     
 -0.352463544073727       7.654036505021126E-002  4.603130548974303E-002
 -0.329412772634929      -0.744720782152733        1.65936379083883     
  0.568959301445045      -0.385554921950013       0.344708203318905     
  0.381851187397200      -0.480437839353575       0.453850714764279     
  0.491977976521846       0.829514902990678       -1.32223093572368     
  3.200050578554736E-002  3.656224601126432E-002  0.617237291523887     
 -0.659073311530193       0.726602287675220       -2.03504979678780     
 -0.299417821295312      -0.926371259149711        1.10679552782263     
 -0.930509596466815      -0.351188911525176       -1.26412921396061     
  1.165704618961646E-002  0.960619906434487       3.240406359124186E-002
   1.18538182415015       8.408080870658112E-002 -0.904702474085029     
  -1.86894858573917       5.306617675364374E-003 -0.282616321490501     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.89187106270915       -16.1097785076500       -26.3340538948897     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3440239397020       -5.70679540317006       -4.99666407408867     
**************************************************
     Configuration num.    609
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.333170307328485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71975202428939       1.462301450797459E-003  0.139983941676259     
  4.909416533951842E-002   7.82169125818150       4.692164707316895E-002
 -4.117179736151921E-002 -4.484317850966167E-002   7.92472708405885     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24206574210346        1.30975636184956        3.06738694876134     
   2.46772085079978        1.56242392856221        2.87404801684756     
   6.10295531852000        5.39833537360588        3.25827149244091     
   6.07567145676278        1.19616946750581        6.89888803856293     
   2.31813065267730        5.47626767051737        3.10750843357553     
   2.16696969833028        1.50931910039015        6.83957030837620     
   6.01037056640661        5.05824644266553        6.99625942519214     
   2.13133637591856        5.38915155372583        7.02229629947688     
  0.270523009422749        3.52570382709797        4.97828149569026     
   4.17738535157661        3.29065548939283        4.86704402331268     
  0.360219748851373        7.59399473643654        4.85718945771491     
   4.13766338658558        7.39917872654793        4.99423780894584     
  0.218828347318108        3.49454947458020        1.05153575554871     
   4.17562344962583        3.51497222050893        1.02497802813691     
  0.309075546519279        7.38086840727392        1.01396449461896     
   4.12030009953609        7.30962224835056        1.01504135134787     
  0.137852840815680        3.65059812904860        2.93977812961160     
  0.363775504474727        1.58947989907111        5.06484861856261     
   6.10117499177806        3.35999896859624        5.19078605653992     
   4.46545646504923        2.95165133950526        2.96831023467117     
   4.21471963486302        1.55790123965705        5.43659372668623     
   2.25308164178197        3.54405783030888        4.69147442023823     
  0.132741687355928        7.30494375819190        2.87006131085257     
  0.290747936709189        5.44175177189551        4.95077222710095     
   6.06967732875975        7.57728959242087        5.01694372039765     
   4.24007504490681      -9.996084861674730E-003   2.95166012072303     
   4.17568082068727        5.45844666994745        4.75901622117952     
   2.31940701394896        7.40829615550118        4.87253887190810     
  0.465580902487379        3.52212113717710        6.97557438360040     
  0.552560619048654        1.47336279780491        1.32578140385559     
   5.98055471104866        3.43286729749222       0.511292826245462     
   3.96051038130973        3.92128286453562        6.93118633734946     
   3.68094446296838        1.41540488511518       0.802777906636287     
   2.24161955548365        3.55808825577453        1.46206122955328     
  0.482559218914108        7.53773719903544        6.93761121053521     
   7.54214060311444        5.48815014866544       0.987419812672154     
   6.08484232624533       8.797256393122427E-002  0.841689539295054     
   4.10155315486651        7.07532864525651        6.96303458636768     
   4.75314451851676        5.31481179591866        1.37145343133163     
   2.13494904221751        6.67714862843788        1.11930740905493     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.891721880587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.743037991468062E-002   1.23295418284761      -0.684648031938600     
 -0.906742767216253       0.600350488090141       2.015168543328352E-003
   1.12628389618023      -0.142808986858433      -0.448866279656111     
  8.184240685122739E-002   1.24723607766738       0.265362202962134     
  -1.06448193261637      -0.711987765954498       0.380246491970080     
 -8.330653465736541E-002  0.294516198767357       0.472151827432963     
 -3.778832573263474E-002   2.20163300318195       8.904643142347633E-002
 -0.292990441077683       0.253301217084529      -0.686995946401376     
  0.966388525478453      -0.299301397871986       -1.03724299264516     
 -9.369898073416452E-002   2.85305659067938        1.67184012813377     
  0.129413346610496       -3.13863124182896       0.689149237503709     
   1.26101749322397       0.128202730430746       0.422856299169058     
  0.288638338761569       0.273652934275659      -0.271465758136020     
 -0.283879956329012      -0.536507774666237      -7.746544920125113E-002
 -0.516524021902470      -0.593661254219359       -1.50292690106694     
   1.08067140647496       0.278506862281365      -0.228976341643830     
  -1.00146329776331       1.984347926417348E-002  0.166920605797130     
  0.335965791692297       0.470126709405142      -0.751103468710729     
 -0.171905178732023       0.262091654566755      -0.234549815863931     
  7.037562958681422E-002  0.528471273082061       8.927046036144674E-002
  -1.38459830908459       -1.62618319926814      -0.503219639522546     
  0.321019043218328      -0.840767445769432       0.138570586590431     
  0.333112725419510      -0.620442094126266        2.34405107447913     
 -4.526600992065036E-002  0.660320853952656       0.283863643365823     
  0.627657437589067      -0.803641947162600      -0.117135733447193     
 -0.147352770860127       -1.25282046411831      -0.254123608969633     
  0.359129216882576      -0.278965929153738       -1.00941311488596     
  -1.49216711146604       0.569635554159798      -0.169249454069664     
  0.661050424512506      -0.492587175022375       0.145862100545206     
  0.249793627136876       0.492765205155710      -0.938084332207210     
   1.34013873597397       -2.92862915198188       0.999661308840855     
  -1.15440370723417      -0.967317494030980       0.182946416157965     
  7.566570400622789E-002  0.352235944007606      -0.957093131527849     
  0.336084473862359        1.10166790616340      -0.664867530876283     
  0.221524208609763      -2.541097362598917E-002 -0.279085687181904     
  0.424012469488798      -4.540283071650646E-002  8.284984559109813E-002
 -0.990142550044158      -0.828033822960946        1.31320134908524     
 -0.139213778915391      -7.855246840854427E-002  0.874742966975046     
  -2.31040084648158        1.30068570406450       0.174787525569162     
   1.87269507151843        1.08521510653214       3.349101154338165E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.3660220344700        9.24259974957065        6.77534828178955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3540632389330       -11.6950081407469       -8.36104705211731     
**************************************************
     Configuration num.    610
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.333170307328485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81852485750013      -0.326435959923782       1.266135209035849E-002
  4.982788124502133E-002   7.89376351321877      -7.173217383847977E-003
 -4.031651857399134E-002 -4.391163260197489E-002   7.76010344831187     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10550667946684        1.31881621377357        3.13535814699191     
   2.28332666368561        1.25465217580514        3.18851596859049     
   6.26140067177325        4.93538404269940        2.84255037797947     
   6.29245802713350        1.16788768019934        6.99262605231964     
   2.48920170008545        5.10194931207409        3.03912837292854     
   2.14701343665689       0.914873376259829        6.83653384502582     
   6.25964912103922        5.22209613632666        6.76282020611175     
   2.25865203621669        5.05840667908065        6.87004586581358     
  0.369574156614834        3.38369845341497        4.96645684374729     
   4.19493586834864        3.29733325004297        5.03494136567968     
  0.366517593253923        7.19265217317260        4.91116103546739     
   4.32815147720882        7.20865963442551        4.80082357770541     
  0.304844427588274        3.48070598503972        1.16016151155048     
   4.27845938867379        3.35449615298150       0.975811751503268     
  0.414443714261683        7.30377496166254        1.05504594671707     
   4.21948629949802        7.13547105024849        1.08084050377203     
  0.253149765299331        3.93579989891441        3.11402440037984     
  0.379405430375953        1.40812902893769        4.50196451225696     
   6.28208167292381        3.27143081088354        5.37452517318883     
   4.35851607941449        3.11267257124183        3.03603908822898     
   4.25062837006842        1.45695274483175        4.86868997739647     
   2.29291671891154        3.51599389136237        4.72269756500635     
   1.11312893292675        6.98034280389587        3.15879619726501     
  0.398447852014439        5.23383016202641        5.41710049689628     
   6.36912815490483        7.28723505116666        4.59654430814212     
   4.32180304227994        7.56769808313324        2.99325476623698     
   4.45102170672580        5.34451385641585        4.73398340172825     
   2.31569093317577        6.88913889810102        5.15546622481715     
  0.528298613474381        2.96087632194232        7.02081440147886     
  0.220094086053173        1.50756996497545        1.31988718311956     
   6.11936415871711        3.18982294965263       0.885757932649987     
   4.01805160700614        3.37182397481472        6.88539002154067     
   4.32474834724029        1.20631758182848       0.961747525829733     
   2.16019425976329        3.60951009294235        1.17271321987132     
  5.690609029243025E-002   7.65117037857561        6.85791190546676     
  0.327570323305127        5.35906741396018       0.864632302696390     
   6.16359360511383        6.77958190278811        1.28316938010658     
   4.42749650434333        7.01730194810448        6.98817481395196     
   4.34728308523303        5.18026970475289        1.17293478672674     
   2.21746245861727        7.22454677996821       0.686145570740317     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.934464692320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.060453161230883E-002 -0.507397401056471       -1.01286039195664     
  0.421733989251784       0.150487570114939       -1.39275894027488     
 -0.589455259368910        1.68571234334078       0.190844104091664     
  -1.13415201543006       0.971957116721499       0.361723185432997     
 -0.453610528340264       0.785311945885796      -0.450265588248652     
   1.26952432790858        1.75940350703514       0.505881302807439     
 -0.614760629626177      -0.225473805043015        1.00584934847839     
 -2.786337300912420E-002  3.299240836913343E-002  0.696035138612177     
 -0.352993386704775       1.484368782067805E-002   1.06501166045274     
   1.58568571299738       0.821798092650924      -0.529766421620317     
  0.533702934359168       0.241342084386570      -0.795181716168644     
  0.469545524530171      -0.182462441840104        1.59235781260729     
  0.194275094635334      -0.766998390049526      -0.756373793328886     
  -1.92366648715332       -2.26119035190597       0.641592710693030     
  -1.46821732134609      -0.105318115727480        1.16817171001297     
   1.02413812946221       0.433585197710035      -0.417521064343360     
 -0.269230115555445      -0.993129153315529      -0.438512598407350     
  0.504566375704346       0.479714709792891       0.728436302456183     
 -0.814070734887330       -1.22290541054604      -0.951245364285155     
  0.403134329992313       0.794151292227623      -0.727926293685255     
 -0.734778411785014       -2.31683169111392        1.39431446435040     
  4.942089918256071E-002  -1.15500285419963       0.568449436123858     
  -1.75273546054095       0.741286548710348       -1.76968234191056     
 -0.568529494896796        1.12223154745041       7.108430605708227E-002
 -0.824779169804286      -0.544133748024609       0.457982334038007     
  -1.29591357817043      -0.875601173718043      -0.261298847048584     
  0.122355711758726       -1.21442325764874       4.578574372570995E-002
  0.701640903014295        1.44401041472664        1.40410258819771     
  0.187667319338980      -0.548640072736005       -1.55859669807915     
  0.122131633233385       -1.18228855682914       0.605514309681030     
   1.47551334552801       0.201851501443608       0.180971673071366     
 -9.119893981099129E-002 -0.117508037446665      -8.409389486657631E-002
 -0.268099923114258       0.487466679037302      -0.582413341525443     
   1.68472731142602      -0.776624474397379       0.833633230534850     
  0.427338879071893      -0.473965225205416      -0.339398781916925     
 -0.356298886315849       0.923307905633066      -0.575804008784600     
   1.74350991366394       0.988958375505710       0.206989543807962     
  0.238406099879994       0.304420084427319       -1.99122558876942     
 -0.750315177224740       0.956172930177287       0.660832194446630     
   1.13765129705107       0.128874738267436       0.238989658795146     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9420255564738       -5.51933757312427        14.9349503165109     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1790415358969       -7.37445747083029        10.0534139897570     
**************************************************
     Configuration num.    611
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.333170307328485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80186583571853       3.339939687817417E-002 -9.724461343476430E-002
  4.913240118490722E-002   7.75572073852052      -4.113694167495267E-002
 -4.101686336351337E-002 -4.467442870095900E-002   7.89490546517492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33159522629601        1.05891570209661        3.09043919671048     
   2.28406501528117        1.35498548314527        3.17409143281670     
   6.13062168828564        5.28222114937535        3.29053860156042     
   6.03237728214287       0.940828626431993        7.10109993187494     
   1.99531920642044        5.02575245928722        3.24534539806117     
   2.21441033197755        1.45162193201910        7.16655626397201     
   5.90514155296913        4.78029141293104        6.98166501730783     
   2.23049715381954        5.27094773126719        7.12390431034110     
  0.306061359079702        3.15503759682797        5.05323881263194     
   4.19002699323539        3.07745397424646        5.13482568785259     
  0.397981774318439        7.07127710903477        5.15072851560625     
   4.20986668837513        7.11579169264416        5.07666283727481     
  0.258420508496785        3.15208987652131        1.20459617109158     
   4.32610317149857        3.23728973445629        1.16644318450796     
  0.426692021532600        7.03265443040451        1.16786859771769     
   4.20461218396494        7.17768336985806        1.16596838721225     
   7.73927758502832        3.51658187979498        3.12667181810025     
  0.590062991098535        1.23516941190640        4.73866707412049     
   6.19786809101222        2.88219430325021        5.48800962164461     
   4.41310228709600        2.80251018832692        3.07898189433901     
   4.15075772707711        1.28055633342451        5.69280742976603     
   2.19294166421763        3.36634846947024        5.01903983771934     
  0.573904875853603        6.75216786998069        3.19495032823475     
   7.79314793588406        5.24285648617210        5.29342616430291     
   6.21023467148248        7.38843077533754        5.04885492829524     
   4.40071930882639        7.35861180324535        3.03901949390319     
   4.56757776925714        5.16365856231794        4.92844917192182     
   2.31805001208046        6.97468563637981        5.28925592792852     
  0.365057512110959        2.90856490684802        7.15000416971883     
  0.184953426592483        1.25358521434280        1.47561892166344     
   6.07981325756629        3.05981908525687       0.886640305931719     
   3.75977752961222        3.48335720216035        6.81891071511677     
   4.19053510003112        1.27297788791055       0.885989131672834     
   2.20187274861601        3.15952657215439        1.65216170067294     
  0.334770930750120        7.29036026330791        7.00544937444423     
  0.586560535160470        5.05145694775419        1.14820358411689     
   6.24906023557766        7.23126304242515        1.27720017087866     
   4.39539662346043        6.80138530129427        7.03949000398581     
   4.22464215450133        5.25722993316135        1.30079140722485     
   2.32796320776458        7.50105399646900        1.10862150595570     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.995970632088     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.841465761694545        1.65458813232924       0.335909642686305     
   1.05625326162497       -1.00087437881193      -0.848529499847058     
 -0.152872491289649      -0.242726646201798       -1.15613674942996     
   1.22926023038398       0.690259969345862       0.550259308120077     
   1.40071216850558       5.207827504540383E-003 -0.435618662191741     
 -0.528840961024749       -1.07342059962460       8.730822421289276E-002
   1.07894758994433       0.844533756891789       0.266531346789786     
 -0.233242475448574       0.322212235827782      -0.146883284584760     
  -1.19148565063171      -0.314944461715821        2.10071042470975     
   1.54505798914965       0.121514417684790       -2.34207187952374     
 -0.239614897835172       0.461461940300962      -3.076694213519636E-002
  0.737319377396069       0.536722058333754       0.731814082361476     
  3.107346211932653E-002 -5.138258983814687E-002  0.276327344562069     
  -2.53395406878107      -0.506202343127712        1.23141567450669     
 -0.353437541567736       0.498656081749947       8.941496616766785E-002
   1.03947223262476      -0.735278753985025      -4.529100486593554E-002
  0.281596549189866      -0.144910582807444      -0.440550693662824     
 -0.393709085301424       0.223202006029981       0.417635993184626     
 -0.770152597557056       0.478755995482626      -0.999535800276831     
  0.136177898259231       0.489274896955442        1.20317876067409     
  -1.40544768137631      -0.598286732578887       -1.42086020875819     
 -0.127275545066556       0.217014215135762       -1.10242612053494     
  -1.08005933701557       0.599277123598690      -0.337091313734905     
  0.353228184917851       -1.04447569757476      -0.228397152147965     
 -6.278341151521472E-002 -0.514351576462811      -0.927988889880704     
  -1.06550443240784       5.945294800588913E-002   1.60056037987428     
 -0.745617849664972      -0.543628886232903      -0.362956026917404     
  0.362782997911579      -0.898527456813475      -8.181799052211652E-002
  0.800633298930805       0.346647631641467      -6.338583385917847E-002
  0.614330687663623      -6.692654961425362E-002  0.118906979811597     
   1.52977653979303        1.08611982204330      -0.909449464017375     
  0.298723404916708       0.870539134670320        3.87724841615365     
  0.128313469701013        1.30633291286099      -0.454390145277219     
  0.595120601753467      -0.261049616969337      -0.933958184671881     
  0.390314117786627       9.614379782699103E-002   1.72523888356037     
 -0.675760346157525        1.37198036301250      -0.900935735810285     
  0.429607243499836       -1.19634129825833      -0.337291533924983     
 -0.384732036120635      -0.449386922462633       8.227186345978209E-002
 -0.162694884179002       -1.42068844706665       0.197570780544993     
  -1.09808302227286       -1.21365593926638      -0.391822909934996     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.3058658866700        4.30853700673843        8.31112320290963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.8633904523977        11.4717241330897        3.98866594221269     
**************************************************
     Configuration num.    612
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.350832869157319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78593349515492       3.689647077475883E-002 -8.645656179682421E-002
  4.917404453478487E-002   7.73774550740809      -7.118235608004586E-002
 -4.112975690929647E-002 -4.479738921642570E-002   7.91663515873185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19822490472139        1.10901202660436        3.17236031276060     
   2.32408632618929        1.22969047412505        3.26863794664972     
   6.11890785353890        5.16702686788553        3.21938072477721     
   6.12061547444110       0.823072490318827        7.18560352051589     
   2.07491207545643        4.97394478137992        3.28576136564000     
   2.20438107856068        1.27511084004119        7.10496875458266     
   5.91525422249545        4.82133818769217        7.00087065583927     
   2.09111224450617        5.26231946361879        7.16132589169303     
  0.226061024513077        3.21920210976973        5.30855292309717     
   4.25629651616924        3.18760015888682        5.04197783294827     
  0.201094931937077        7.12198245228822        5.15359001651891     
   4.04625259256996        7.18676079807566        5.14029315817122     
  0.276343723604904        3.23331316987146        1.18561093436499     
   4.20572619411970        3.26619028630112        1.13738936910084     
  0.295856731068576        7.04871112584547        1.22303234551214     
   4.17203476604010        7.12079093051868        1.10026336974637     
   7.71558797033742        3.45275058770105        3.25764688586404     
  0.416849855933368        1.28123017806342        4.84029947370406     
   6.03407707830463        2.85494373999050        5.49445023063558     
   4.29989279659667        2.74598723283753        3.29068700463529     
   3.77538212469110        1.28340095764279        5.43368757896802     
   2.19768098398648        3.41502597691389        4.90596213050323     
  0.287194430665371        6.71866047713047        3.25493391698962     
   7.76589334273471        5.13164042031867        5.46535390930082     
   6.08019691564547        7.47192417880835        4.92330959258454     
   4.10395724240332        7.46061880816432        3.26491335974120     
   4.37397169612505        5.14704772232454        4.76260787116875     
   2.17536953998549        6.84861302601842        5.38432735009623     
  0.618766325930468        3.10456034508882        7.15699070260212     
  0.149073622616947        1.29277214220477        1.50370519313287     
   6.12644002797448        3.32362009027911        1.12132957439025     
   3.91300904106378        3.68993829750819        7.44350491161044     
   4.08217938126420        1.39988359323806       0.690769430721868     
   2.24225648571566        3.16161661956366        1.48731381130844     
  0.278812657642348        7.47216242902442        7.19033855607476     
  0.318688515625830        5.14117402903988       0.746843881476893     
   6.08062966897802        6.82335997400477        1.13065568278136     
   4.23404029825445        6.69973487713241        7.04543758360619     
   4.08316504749871        5.08988324416154        1.62657344929763     
   2.34553143591060        7.12108437887796        1.16417185808235     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.365597950506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.187394359324509        1.86537830189714      -0.293695362098300     
 -0.759279358771851       0.829560895270427      -0.726499212759217     
 -0.777202112258773      -0.313849557455945       -1.25001404592957     
  -1.64243948306084        2.15669792146772      -7.710746619815814E-002
   1.05561157295008       0.617799644678017      -0.974418465269840     
 -0.604554588553676       0.710381453282209       0.977377344522779     
  0.367469093086512       0.816977500371761        1.21019199175525     
  0.278299167697811      -0.809490066754476       3.433659000275582E-002
 -9.551627161088137E-002  -1.05618136478305       -1.24398632121798     
  -2.06734137735709       9.889463414632406E-003   1.25261895095399     
   1.14974228549032      -0.583411287137862       0.746058947630893     
   1.32895457241264       -1.87481247726924       2.838253611206430E-002
 -0.153319206849964      -0.299804572122259       0.959929515133060     
 -0.151131542399173       -1.24297012627996        4.19148548935258     
  0.361400727654712      -9.714910493625825E-002  2.719182958414352E-003
 -3.573665196456682E-002  -1.05795510529320       0.843000187588018     
  0.250885736895940       0.386749519373121      -0.357688051938166     
  0.476519129819507      -0.422879752806448       0.634867691799106     
  0.786001585900582       2.139193968460619E-002  0.293223147122803     
  0.486673724947247      -3.569637386293414E-002  -1.45263049554144     
  6.214438760347414E-002  0.329466970394886       0.207802652370670     
  0.555572249286251      -0.185889962857743       0.761943840565808     
 -0.141539911342461      -5.522314433488991E-002 -0.839134861310470     
 -0.104161015748636        1.30214192953157      -0.556548090425310     
  3.117148636680273E-002 -0.885769499490478       0.849193567406409     
  0.285202513001249      -0.281596951234981       -1.51895874607780     
  0.111518220812437      -0.110946179265532       0.464571562815596     
 -0.660910118456170       0.339503909398887      -0.690788650891027     
 -4.849032701903538E-002 -0.785263682138763      -4.401290858615744E-002
  0.111350596301066      -0.757328684028189       0.297321342057086     
  0.101583048202138       0.192406516320435      -0.799539318981126     
 -0.788763329566173       0.422373813417579       -5.23455436419022     
   1.11958892099393       -1.82796172859375       0.407201779562925     
 -0.739026027096033      -1.758332929370975E-002  0.453239905038236     
  0.857424110460493       -1.03612614050206      -0.617290069526199     
  0.102571298316640       0.404672250431965        1.17912661103997     
  0.619009318136272        1.38526253471483       0.269174752593370     
  0.375565402108605       0.406649893543207       0.101707415618944     
 -3.113509397978765E-002   1.46971826910690       0.740651683264227     
  -1.88947295122011       7.068409039831942E-002 -0.232064313206937     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.1025758670036        12.6534368537336        27.7770533742795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.9536617995041        2.79690115774290       6.926905729342454E-002
**************************************************
     Configuration num.    613
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.350832869157319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82536068907449      -4.809759817961453E-003 -8.021146402802701E-002
  4.950566636766043E-002   7.76290861927779      -0.104692754114131     
 -4.142154165706637E-002 -4.511519306197671E-002   7.97279774189396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11856883873911        1.22500811469860        3.23124119714021     
   2.31926710457262        1.18133275301815        3.29273012310657     
   6.10118954573695        5.04943255433879        3.06952432615374     
   6.17439302361676       0.852899361508585        7.28372841634726     
   2.20631624852055        4.98122531704145        3.28417705487854     
   2.19098487189801        1.14912445228942        7.12936997524710     
   6.02116901426529        4.93110248506503        7.14089255931093     
   2.00048976119408        5.20621740912661        7.23455169830740     
  0.156352106805046        3.14658572764080        5.32783003922147     
   4.09890766339480        3.26454854961289        5.14268554260026     
  0.198585838632777        7.10992897999360        5.25001538056539     
   4.09271882505478        6.94449820325464        5.18679557555937     
  0.253051027960460        3.22184323953629        1.25414222280647     
   4.04605741790668        3.19221467798486        1.42058815741522     
  0.174087671715368        7.10079946496288        1.22676926558360     
   4.15168902104740        6.93152900334018        1.19485746846910     
  8.941171486085880E-002   3.58814651313862        3.23664513429183     
  0.327300229082869        1.22646492943306        5.19249294721567     
   6.05850918292827        2.88765138537841        5.43764022134885     
   4.51771167386470        2.74515210029511        3.10696205384880     
   3.66464659361408        1.35755880214892        5.28720694997488     
   2.15387789712315        3.38510837427921        5.06124990801523     
   7.66281686700054        6.88899257474551        3.04424040704366     
   7.74357486581966        5.23631301244275        5.36313146832726     
   5.93314510209867        7.19199974003190        5.18890108587134     
   3.98235953337753        7.36055198764071        3.04174925916566     
   4.25089201397076        5.05189566857485        4.82218253007806     
   2.12087948842320        6.82522932611729        5.05457779340238     
  0.670384698230265        2.85731241826983        7.26005026576553     
  0.115386963789907        1.23686807166078        1.62784389453439     
   6.14029910773296        3.47388167470137       0.936811987899781     
   3.91981728885432        3.72952029752377        6.96152178442418     
   4.45184229646225        1.11769269914332       0.758473027214526     
   2.13857810120961        3.08614769588476        1.49256012151234     
  0.468717420565501        7.29079242223066        7.24199924037594     
  0.210274197698141        5.19469898937008       0.852191695816216     
   6.13654382186655        6.93689188308526        1.10123335773094     
   4.19974786167146        6.76750179066521        7.14830449502566     
   4.08871306531381        5.08642777079623        2.04008409690068     
   2.04543479998882        6.83619251322726        1.11128811331932     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.461073901381     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05025092450846       -1.46679035222570       0.346641522804759     
  -1.09528680754653       1.186451486715836E-002  0.214773998659120     
   1.28233855003019       0.817931841575868       0.950140257015542     
 -0.518768698987680        1.24642301695052      -0.192788876896449     
  -1.84531297503230        1.41646258646756       0.484526890197509     
  0.660519956260093       0.590568252978912       0.505836343483066     
 -0.687213092714066       0.566021283296248      -0.364562642686850     
  0.261653110556547      -0.677328699113595      -0.688865424272307     
  0.649879241859492       0.590404068965803      -0.699079101456411     
  0.659253040353769       -1.31084587907499       0.761841789878158     
 -0.877184978275473      -0.851102781339335      -0.908047550834038     
 -0.630349083728789       0.352548109303801       -1.32116742520529     
 -0.353488852568720      -3.100551822265313E-003  7.244445817344886E-002
   1.09019196667986       0.147755981018649       -3.10278785682652     
  0.605571331090905      -0.575330422125075       0.224757664166986     
  5.791616732265344E-002  0.784917705100804      -0.511849675009675     
 -0.232729222556706      -0.924501999822790       0.216722146171276     
  0.359488591221182      -9.254942328258518E-002 -0.947183100623872     
  0.317822706751860       0.203815915179172       0.116363958505992     
  -1.28508697127979       0.516529969857012        1.52389964507456     
  0.514915766398275       -1.31938965292279       0.378717398595753     
 -0.871674381373960       0.238283000613077      -0.737634034271584     
  0.970431105600755       5.238085297344956E-002   1.45251029348512     
  0.305261366088540       -1.44860689914525       0.570499695305323     
   1.20280921275596       0.872693140306554      -6.504852066346663E-002
  0.792847135191928       0.429410991437817        1.01746576863647     
  0.561940969798040       0.836695865579659      -0.580660658984088     
  0.360678441470498       0.111044670651650       0.466276028630766     
  -1.09388412035434       0.611388047843283       0.155988693804687     
 -6.269342175791813E-002  0.619964004245304      -0.205262728240842     
 -0.921204698987174      -0.999464921139676       0.559258782266041     
 -0.283202588365554      -0.304334219376135        2.28605287480765     
  -1.69200251710631        1.15233983049381       0.978947458481541     
   1.50314757759659      -0.346682543982777       0.294538005950029     
 -0.761872413081813       0.261096559892143       -1.12388802722052     
  0.189475102382415       -1.38099363833306       9.348406371858520E-002
  -1.62922928604547      -0.168740530902718      -0.316138146610201     
 -0.539500215250550      -0.622323458688159      -6.974161970871610E-002
 -0.484938247754303      -0.821672206791486       -2.74483825238382     
   2.46900164243191       0.893057263511707       0.906738768135518     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.95101485883822      -0.176229795807540       -9.69639053717572     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.7920301239333        8.66780152570719        13.7254979612395     
**************************************************
     Configuration num.    614
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.350832869157319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84100617976619      -0.115939931513375       1.950299852312265E-003
  4.970515581058769E-002   7.84271611745113      -4.579242378253987E-002
 -4.179775786729552E-002 -4.552495731213787E-002   8.04521165097185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06124300300764        1.27104747653519        3.48679241125895     
   2.12772261059470        1.13552117767256        3.38782399607507     
   6.06535848886647        4.98716964471940        3.04884104404380     
   6.15605414459238        1.20343997616586        7.48422164536212     
   2.26413791419211        5.11244626964136        3.37374601190412     
   2.26741184371697        1.00263415496846        7.26792373770224     
   6.00547280069003        5.06498631238335        7.45333781349512     
   1.85203959039239        5.01572891815800        7.40832830453518     
  9.046471198738819E-002   3.05893839639315        5.37936531258278     
   4.06951529907637        2.98707370030932        5.43558037144140     
  0.154848609936704        6.94187357991640        5.29824060145724     
   4.20009779634235        6.98737789617168        5.29376978402422     
  0.119026927016000        2.93010835008191        1.41506521497711     
   4.01526335854109        3.01456736320459        1.24056219863502     
  0.284493228535142        7.04833866968197        1.42479996116609     
   4.07623613347381        7.02118613720104        1.28959710332106     
   7.62404838897533        3.19044824948728        3.48986559310755     
  0.395035872165263        1.08063134344929        5.05114367949128     
   5.93286438600684        2.73079410389201        5.59668954806019     
   4.03520744611316        2.72731328987743        3.28386475778103     
   4.04711008580378        1.18347104951128        5.87967999202274     
   2.17527645579418        3.33312626986221        5.24325099945046     
   7.61435915787928        6.56794274504414        3.29059380109378     
  0.100425111797410        5.02684595843549        5.73932446077714     
   6.00785310674164        7.05957997494924        5.84297688537245     
   4.79947815088074        7.13567284711558        3.34079264145062     
   4.32444779315788        4.94863200592402        4.96567001850839     
   2.12990170390550        6.73442898735064        5.01674607412018     
  0.116635893939711        2.86049850914597        7.45195801038575     
   7.68287705956669       0.881905714006165        1.57462461795334     
   6.11157517631131        3.10668223333237        1.32418393942401     
   3.56532618929042        2.88122823461142        7.34252719007844     
   3.93175439911523        1.00717323524525        1.24162919001273     
   1.83860730723547        3.03154681220096        1.64954327439222     
  0.421864819662360        7.11517020802525        7.37941612589970     
  0.374862422283032        5.08538232965874        1.26956330868845     
   5.99212265498869        6.68862836973362       0.922376710154751     
   3.47252138823303        6.68867521493892        7.25682188452555     
   3.83574649889875        5.09629036378590        1.36687599665025     
   2.08758826129759        7.15639545320997        2.08260056685013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.934371435847     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.243884858622541      -0.717762235100549       6.060163194377986E-002
  0.389621203885749       0.803881651668384       0.382314547662641     
 -0.668985282623862       6.120374665610478E-002  0.866446801417909     
 -0.263806645366627       -1.26434843938090      -0.228011336616244     
 -0.532263102577944       -1.20344291595211      -1.465338492826664E-002
  -1.79128846147252      -0.431170066843367       0.446897409063656     
  0.174316385204328      -6.268900530501113E-002  -1.52653820602069     
  0.606278959328088      -0.820911259237572      -0.470174996781944     
  0.821143248854236       0.436105994561938       0.704808489508681     
  -1.07726283253210        1.22360493629342      -0.965742317061969     
 -4.040283627763545E-002  2.196887239160578E-003  0.239153969752071     
 -0.361461474682299       -1.44210604629464       0.237883365936682     
 -0.962531294428090        1.41869725652162       0.423560331504715     
 -0.882693753391128      -0.143751793457147       0.893651586481508     
  -1.70472034466749       -1.56142852881463      -0.669812916430347     
  2.541909567091390E-003 -0.948681319890519       0.473986000920390     
  0.528578988415871      -0.137709807546666      -0.462162896762198     
 -0.662640398336136       6.600777101399539E-002  0.403329837931187     
   1.64685956624079       0.368286093117908       6.643985234036344E-002
  0.647889201568730       0.174504921059516      -4.437278441111547E-002
 -0.201469350211937       -2.67538571306820       -1.98857714346871     
  -1.09007045102242      -0.679137970251473      -0.244456240772046     
  0.825531368341963       0.969205809213485        1.17685278260992     
  -1.07528485949189       9.924389390675971E-002 -0.294384420939663     
  0.752717575506013       0.208594080904074       0.117203700833954     
  -1.65292301181435       0.418324059596172       0.121509300560958     
  0.218705799629400       0.483381630522450       0.278819640074421     
  0.424750027483295        1.03049756283429      -0.143316391654196     
  0.524836116836017      -0.365436925624753      -0.556146474534949     
  0.455335098760525        1.53891326766270       0.354114461806008     
  -2.20839296493213       0.211984160781801      -0.893790911468019     
   1.08824312239258        2.68277078192051        2.19096772525403     
  0.629230358468638        1.01703707662651      -0.679885652395829     
   3.10308102088467      -0.803238269974152       2.538921126487048E-002
  0.358753940873338       0.292850267705593       0.326512479153080     
 -0.512653484846843       0.278772527044319      -0.443357376841760     
 -0.143224550288340       0.636249205972178       0.199594564647641     
   1.25238110617529       0.615137873348102       0.525281721787594     
  0.382316970948834       -1.25034734015485       0.354300541740885     
   1.28599057829207      -0.511014547132192       -1.29671615677490     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.3212448957027       -27.9361843781287       -48.1260974781291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6336759262247        21.3467692877798        1.73208286959187     
**************************************************
     Configuration num.    615
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.350832869157319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97190185431789       0.154707843533424      -1.585140847828901E-002
  4.887360881192347E-002   7.80045930463550       6.371215455999286E-002
 -4.001908970450491E-002 -4.358768133578346E-002   7.70285448741940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92000379831093        1.26552220841263        3.20158365267277     
   2.11415548989247        1.06942055278420        3.65584628676142     
   5.70001610027232        5.08523810723432        3.39058350243356     
   5.86821640830878        1.17918964921622        7.19549216314609     
   1.75288490976673        4.91709860776460        3.32431784506888     
   2.05952438344470        1.19653640521498        7.22414329083786     
   6.16431363843137        4.87996907163129        7.20734212218370     
   1.78401191446076        5.18299546452575        7.21387850265108     
   7.94018779343229        3.18632704294342        5.26231384288103     
   4.00365714426567        3.16984882159592        5.38953506963755     
   7.78749294570975        7.13327855196718        5.35044069008696     
   3.97451784519548        6.94787338826540        5.51036450654693     
   7.88210790775966        3.05052286538422        1.48211765392104     
   4.02771887920606        3.21157679451149        1.39259503762917     
   7.74126688277098        6.99433819785102        1.51613915453575     
   3.99853350440258        7.06307440635039        1.64809857061790     
   7.60783856831505        3.55010961941417        3.30437693571055     
  4.704869516310354E-002  0.971483983875404        5.17541534964970     
   5.83047465680445        2.78763829002055        5.53543145247626     
   4.21928022151647        2.99213828699912        3.49850925765547     
   3.67449188510741        1.10079536029475        5.55618942722787     
   1.99336429102396        3.37036712799841        5.20194571002326     
   7.64863581174019        6.67945733244737        3.41742921254450     
   7.74418639987019        5.10901543874964        5.70064513024903     
   5.87086707973532        7.35993582110375        5.62485790548759     
   4.32976725915754        7.35257175931425        3.53756759800762     
   4.30251716193290        5.05415439694352        5.18876223744660     
   1.94596629012290        6.61985231477046        5.15144083163942     
  0.126451601384220        2.59656456027677        7.12162325525132     
   7.64268822742219        1.15273088962841        1.61853443166476     
   5.93647027297251        3.34758168152797        1.17517459818559     
   3.98512967740388        3.20727109126126        7.31818978679950     
   4.30098867079856        1.14897413983748        1.23094815911124     
   1.96457457864976        2.94849909178267        1.66704531818943     
  5.996926837686728E-002   7.39255683828759        7.53958104514377     
  0.142886547736201        5.02091957708194        1.26013365111674     
   5.92246435390588        6.64531622428678        1.21339399504126     
   3.42996079429466        6.67294932011136        7.36044192998954     
   3.66874456463020        4.94976310066182        1.81605022736318     
   2.26489494182069        7.34677991583310        1.79343082174807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.738670574618     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.658618905060323E-002  9.661046424820793E-003   1.24205345215873     
  0.195519788649201      -0.221458068829041       -1.23187135877764     
  0.553421295665367       4.581286183830448E-002 -0.686658976890112     
   1.11079406730249      -9.364884268692207E-002  0.527001761134323     
 -3.120352722330312E-002  0.300746989642608      -8.205409018365249E-002
 -0.921203446186689      -0.255749351362789        1.97317882098322     
  -2.45227906753453       0.744269141435922       0.559008203107086     
  0.641057128333529       -1.06928175771243       0.150161595887182     
 -0.595221792550838       -1.11031992252354       0.112842148124248     
 -0.936514071035837      -0.676837629466056       0.113542393678025     
  0.158497428028385       -1.27772457680396       0.100897373728789     
 -0.408603385572668      -0.255927900638081      -0.865972015532502     
   1.01363440553931       0.388564016462507      -0.934532151741492     
 -0.875937286252487       -1.77102270019663        1.51102235421143     
  0.844923802484122       0.880455566838604       0.746166754775569     
  0.886344402545861       -1.33118831193905       -1.93251490763550     
  0.640642652211262      -0.611178353704219        1.53684994334971     
   1.01091026443737        1.59767472283575       -1.64311600795660     
   2.13205137276063       0.786885391257685      -0.755093865122523     
 -0.373729139598038      -0.618246032118536      -0.896649992108786     
 -0.479693144417150       0.342143950934833       0.126895824461166     
 -0.538077686809173      -0.374882979657190      -0.116803602541425     
  0.120463962040783       0.584426105108233       0.359818168725890     
  0.699891339333475       0.483206001169664      -0.893900342796461     
  0.830305261084352       -1.12846889827748      -7.561551263243027E-002
 -0.191380857890764      -0.230754897234923       0.287245719905526     
 -0.103396673186395       0.677179995584758       0.589340357983528     
 -0.339342170552969       0.565667524909158      -0.158075842329719     
 -0.361290754743777        1.16406544141031        1.11563684451138     
 -0.340994187564126        1.24825715491898        1.20380697021258     
   1.08177203222069      -0.289893481399337       0.846960168158404     
  -1.28625838056755       0.589259081226553       -1.64019866510796     
 -0.171330299997710       0.562621523479995       0.450551507850912     
 -0.552674049463472      -0.824002068696274       0.261148677803123     
   1.04059292200960       -1.34308796774107       -2.70649278414264     
  0.395399025690162       -1.23000256656311      -0.722844822368790     
  -1.01608493009439       0.271528869959297       0.426989232919792     
   1.39486166002664        1.06284205014385      -0.209970656349388     
  7.328670250864917E-003   2.18932729505364       0.372164312996682     
  -2.69384191615742       0.219169346789211       0.960631496393654     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.68295666243480        16.5147016350442        36.3968067071663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8884486049845        5.20280972597190       -10.0601167550393     
**************************************************
     Configuration num.    616
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.350832869157319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87234747769802      -0.152536687924508       2.550299634982885E-002
  4.876195053525421E-002   7.88659992819427       0.190658495335223     
 -4.085385869533512E-002 -4.449688854212928E-002   7.86353040771002     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39804774837803        1.60161368966480        3.88389882348781     
   1.19223483045216        1.59747222516383        3.60831497019175     
   5.36878880763137        5.53789797151831        3.90926145093057     
   5.40234766186206        1.50697058524087        7.87112611251926     
   1.49493925390659        5.21529635214046        3.88787661523706     
   1.40929816250035        1.50040982385610        7.60003611557775     
   5.25173147594420        5.38899684744483        7.99278184791873     
   1.20329953295333        5.48247675827463        7.97198586023165     
   7.16157456726104        3.57850144167044        5.79450528850569     
   3.41828820370880        3.32798645909497        5.76557112646333     
   7.26841691021930        7.41119204580387        5.87551906688609     
   3.27007481508642        7.47463587408021        6.09138268280430     
   7.25487747716940        3.52765873187015        1.94972560216465     
   3.39491489448807        3.58770226191515        1.95066054090481     
   7.33849509000009        7.38222757015364        1.88650921841124     
   3.48309130351976        7.54062040526750        2.09317701375501     
   7.46133199794511        3.34850298015360        3.84217992785088     
   7.64474230804499        1.51527989050924        5.74915434335627     
   5.34624917120345        3.11671006630919        5.79475826443416     
   3.06842196632917        3.22946864943267        3.93124170067465     
   3.09192496947863        1.46067540433368        5.81944736807221     
   1.23623099875048        3.85505053700347        6.01834877255599     
   6.94472163993144        7.69758283687978        3.91056580683172     
   6.82706134964598        5.43556786393023        5.78617492409148     
   5.12891083317592        7.39025504933842        6.57282402718339     
   4.07589923059646        7.53907986305030        4.10386638869396     
   3.54597703926222        5.32833524515627        5.91073234811713     
   1.36097396680177        7.22092127397744        5.72499679933536     
   6.98026948789177        3.56863712876046        7.88831596804050     
   7.09823093061920        1.49758383623812        1.77473527107122     
   5.22395633225894        3.74403001507260        2.38949658468610     
   3.80890025595559        3.38090841758365        7.94016347319947     
   3.60347006926165        1.58828266209991        1.53579065561165     
   1.53226230905422        3.18529447280249        1.68030537812710     
   7.48256357778357        7.20967517950908        7.83849403344202     
   7.77184779424868        5.49210631210706        2.18933262909904     
   5.37803981415566        7.04954545237796        1.85555077719272     
   2.80087028709173        7.58540921445359       0.219531223707405     
   3.03089096176162        5.44481300306164        2.16881410079538     
   1.76756939560009        7.75654398637482        2.42501896227543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.894777758687     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13284297615610      -0.120697955112991      -0.399482999294549     
  0.721358849731029      -0.493506584627647        1.22980630360462     
 -0.613994582853425        1.10393696922108        1.20386636376873     
 -0.674846948536706      -3.485653501928405E-002 -0.601496327481434     
  0.208811696379548        1.20927799062547        1.53448951865719     
 -2.868431319462040E-002  0.836165832003474       0.553856069103353     
 -0.648326917345839       0.136920187268147       -1.98163424084658     
   1.23741138121337       2.053649990436772E-003  -1.02344809788123     
   1.74967325066777       -2.13340711046691       0.665216276006003     
  -1.06381378079839        1.76001833841682        1.91530842207079     
  0.541884339531360      -0.551247445537351       0.447467420392144     
  0.952765746035416       -1.31130274972108      -0.919723090439859     
  0.687193028636853      -0.699991652658333      -0.456143297171387     
  1.855414183437110E-003  -2.76085310352265      -0.405891443030593     
 -0.197435228843340       0.255117832736173        1.69275231235302     
  0.707810073574373       0.261573639962967      -0.422033343483743     
 -5.690963373166955E-002  0.441475109460078       0.250646224366387     
 -0.886974983488610      -0.723542594554643       0.340557585176934     
 -0.337653581301455      -0.509881745625074      -0.795854713475866     
 -0.186568197582986       0.800255004351202      -0.967969806253742     
  7.030530165557300E-002  4.170175516677523E-002  0.609977848308146     
  0.503227520098332       0.369516469362161       0.497778677471118     
   1.02627003015210      -0.993055727213823       0.516685986744768     
  0.148935719762444       0.871793657840048       2.119360341288400E-002
   1.00605071543274        1.16566381633890      -0.116905102683565     
  -1.07994530178525       8.645030185180863E-002 -0.280454247109820     
  0.151122143099317      -0.103745406176456      -0.329530974195560     
 -0.472367238517178      -0.110188148538851      -0.587021938027694     
  0.120866661532429       0.613271330293084       0.216224163844478     
 -0.139258661936776       0.269030410099136      -0.230723404583599     
   1.70634859747973       0.263135191276124      -0.510107964172757     
 -0.685639365676966        1.36505616053486       -1.05916775896113     
   1.08955586692813       -1.04753063359218        1.51611005465625     
  -1.92556413928022       0.787426863868938      -0.154780793175420     
  0.539924921194214       0.237995057205744       0.804439401553734     
  -1.02307306401457      -0.604458717632925      -0.562785849280013     
  0.322469453523289       0.134000368772466      -0.918023549985390     
  0.602945789218305       -1.70652945843151       -1.42183376316426     
  0.632884770271869       0.982353942780063      -0.585281864649033     
  -3.57402349160551      -8.039743436559602E-002  0.705985514321340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.10986592917514       -20.0634739449447       -39.7900156987873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.437483349062666       -13.1276779158235        1.14275264985974     
**************************************************
     Configuration num.    617
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.256227153618632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01279058447946      -0.105860738022717      -3.403228151739671E-003
  4.849341159399390E-002   7.89192268178013       0.249211290094756     
 -3.964901245098237E-002 -4.318460346655537E-002   7.63162220171266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.55773407650080        1.71784524629735        3.43715966204452     
  0.707686399996802        1.64101069408877        3.34010726181927     
   4.77094902211527        5.34941860062185        3.68599443997223     
   4.85917028887110        1.65858431033304        7.32268715803682     
  0.642958086224398        5.66643908147451        3.55121761900978     
  0.724038989034363        1.49888299360644        7.17538851011854     
   4.71421839432706        5.66539667484049        7.50619760086261     
  0.607839948230819        5.54177046593053        7.44921676389485     
   6.66682083957798        3.63783027208550        5.51730538766017     
   2.76988104042464        3.69141035780632        5.38152858514855     
   6.73217023048601        7.59507225151821        5.64527046778742     
   2.71502735130867        7.49262309925823        5.56792506238849     
   6.72907548932653        3.50245507061341        1.71198419376246     
   2.62882086218300        3.51995909225331        1.55480909554315     
   6.80085371857284        7.59052776139313        1.69014274055808     
   2.61521168141692        7.55168753311803        1.70140847306522     
   6.89853942651784        3.59395833288567        3.63967903994681     
   6.61306775960544        1.74048157740707        5.68501783023065     
   4.67993938475339        3.27218490359320        5.19243250967466     
   2.71040484170966        3.94438800460432        3.55737521114910     
   2.57690409177366        1.68958955831001        4.95621749008579     
  0.477810835966016        3.74324809207710        5.99194525477807     
   7.25111727772894        7.55514328230220        3.72364974555980     
   6.36262746533398        5.65821818446066        5.64396339801607     
   4.57406164701533        7.54171727176672        5.34806969106649     
   2.51813889974024        7.23995455764039        3.55592169652096     
   2.83211668644497        5.60668348075354        6.08254399194994     
  0.681952908430724        7.45949696377182        5.95499649870983     
   6.71200274944040        3.69973016066054        7.42026068458908     
   6.69546743614150        1.59472291411819        1.53337306230908     
   4.64743432871781        3.53441978831090        1.77173754663480     
   2.84249353152121        3.20754127824743        7.22091516045738     
   2.61818015674881        1.47044918275484        1.91692955024594     
  0.647069540871534        3.19220868792487        1.77375087334295     
   6.50378911454832        7.44288566084597        7.59221220542578     
   6.99420677644428        5.49954571535256        1.74963230095740     
   4.76740038677916        7.24878165733661        2.02855435743936     
   2.67869654520055       1.403404439930730E-002   7.14346414841035     
   2.67251747285268        5.45095852831248        1.51161245400508     
  0.676779212899369        7.53727649324110        1.65324569348946     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.111957068002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.245659849395214       -1.44507623663900       0.253234012799365     
  8.264118449286655E-004  -1.07617040840411        1.54031686803437     
 -0.461065598335664        1.41408784786894      -0.725065003420624     
 -0.695452932798763       0.459936517794997      -0.411084486086399     
  0.182093003459428       0.219303828375478      -0.152422893266935     
  0.418933230810883        1.08406192848900       0.169947008009315     
 -0.371876228313799      -0.211422072895645       0.776346807586874     
  0.315816673615095      -7.434060995387534E-002  0.441217588464788     
 -0.158280165320050       4.022575831241152E-002  0.439489455186789     
  -1.21231228606632       -1.41590352453835        1.31999940816246     
 -0.807439480138630      -0.433396542584001      -0.354453624864212     
 -0.369501886048789       0.706566020873379      -0.957762747822392     
  0.176137215250035       0.336786547643025      -0.205452182385478     
  0.486493984790039      -0.132300197837313       3.868948995747176E-002
 -0.805192598099010       -1.62242710862822        3.55701945725713     
   1.38300225577205       -1.63618461695906       0.111173447812293     
 -8.088990521434677E-002  1.771906386632911E-002 -0.351883698810590     
  0.602042935579966       -2.10110728098482      -0.417311270605007     
  0.251256168878057        1.12334437849479       0.640738025695854     
 -0.474058197329402       0.194755446349269      -0.300170298132849     
 -0.623501533745401      -0.118798800682841       4.820698324240217E-002
   2.60472634902924       0.143126787749854       -2.18061783985324     
  -1.10775807758516       1.309892604229106E-002  0.429768600904055     
  0.636694965967701      -0.826450609301394      -0.758043810827313     
   1.53751967237073       0.592253057645249       9.812115682444308E-002
 -0.469150188079584      -0.754108966731703        1.54680715459889     
  6.181471747439352E-002 -0.717385076849664      -0.976098342118710     
 -0.263932038586199       7.312942746051977E-002 -0.451515151458139     
  -2.18510510696697       3.251524430089685E-002   1.21125535176345     
  -1.00956430919904       9.468073623320669E-002 -0.180530580645496     
  0.458915133104158       9.740871319527708E-002 -0.266720742904618     
  3.752962299897290E-002 -0.168049402586059        1.45444656221914     
  0.828514227458934        1.97902495511072      -0.437116661153751     
   1.23747808397512        1.84915680548390       -1.80063616687908     
 -0.513961815687926       0.378330831572994       -2.58173671359289     
 -0.437277526436990      -0.231136754533063       0.337040467550002     
  6.141299667874158E-002  0.497229227937307      -0.620868198097300     
  0.991934418487079       0.251625752867637        1.55952923558092     
 -0.727607770258423       0.885809855192658       -1.01327573822076     
  0.733049777568456       0.489778641062383      -0.826900050697974     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.4872659432164       -20.4266640160773        13.4842797505721     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.06615362093989       -17.9430616113470        1.36954832056927     
**************************************************
     Configuration num.    618
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.256227153618632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88799214769612       4.460396817777853E-002  0.338967925727883     
  5.066788605520990E-002   7.87451040288488      -0.193512055499675     
 -4.043488740285885E-002 -4.404055664361707E-002   7.78288702168618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.68752874728452        1.52162646169702        3.36927518706846     
  0.704455081646040        1.55562150026812        3.44831476732946     
   4.42617619320238        5.65376580740247        3.41362506076071     
   4.48740177916079        1.70134440073657        7.35152773799632     
  0.381719682933069        5.30735804925482        3.34656408654786     
  0.546921082982442        1.57020394118945        7.28422571932237     
   4.49067394040122        5.46898801708616        7.36625462214570     
  0.518029618486101        5.46573954206468        7.37361908485742     
   6.40240905788974        3.55149836536097        5.54126123818219     
   2.51134507847993        3.71757292797523        5.39356699762159     
   6.47616457655230        7.46191724350173        5.42400693186179     
   2.60087860114223        7.60929738383491        5.13921764749000     
   6.58114160442195        3.70377219405460        1.67360810515198     
   2.78664698633805        3.65090321105925        1.62898302460398     
   6.49895917715131        7.62702857970383        1.51020957106916     
   2.57382838577942        7.47994497368938        1.25512773927234     
   6.97999568604092        3.30647777619737        3.58716999944624     
   6.78831719638570        1.48517231472503        5.87847964044340     
   4.56651520272415        3.51431589506104        5.24257514924776     
   2.30438614350244        3.85420044170825        3.34344172642081     
   2.21074853397284        1.72516880793488        5.36901072625052     
  0.523492665618140        3.96119684757070        5.30479429344322     
   6.45611023994228        7.77783373933503        3.41605088495698     
   6.25806226737408        5.46285099265882        5.17899700717774     
   4.54888512463258       0.164119712112214        5.50571528675095     
   2.82142630168527        7.37377075828903        3.20317127311300     
   2.89281621748991        5.46568396446947        5.64071096436811     
  0.562066083530233        7.38284688035755        4.92021983223898     
   6.08820771854649        3.62289718034555        7.43350080213416     
   6.24344229280529        1.78122007963639        1.56200394903323     
   4.58540930181893        4.00137186819999        1.83273325489798     
   2.79931538231994        3.41267803753480        7.21193407580575     
   2.75038893796674        1.73967398452851        1.89468589336520     
  0.684008639882669        3.68309573335009        1.16571370202157     
   6.37893551146095        7.31045314788903        7.26466812543197     
   6.61523377621705        5.53269039631024        2.05425385325631     
   4.54310513454887        6.90931508047658        1.58365436293913     
   2.43412812234306        7.53421352292153        7.20767368499796     
   2.52376042656431        5.64257412111827       0.979674094428164     
  0.588750649793721        7.60222139831953        1.42491951852251     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.999017141949     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.631468102394318       0.875032885516560        1.29977671408181     
 -7.208769235560518E-002 -0.670509624105488       0.170624131872881     
  0.891341447243907       -1.00769041799760        1.96974624046335     
  0.333458409036662       0.204078336199328      -0.702277910462650     
  0.533121750102858        1.68069179821942       0.409770967620322     
  1.619312304288143E-002  0.128296315630978      -0.353099976440813     
 -1.982898046274086E-002  0.183908980560422      -0.375021776884023     
  0.659828412904285       0.195444866393720      -0.609779054313578     
   1.10807488028100       2.162367674688682E-002 -0.881956748472908     
  0.179705502309668       -1.88738357547257       -1.30086477954448     
  0.546126393410695       0.387648248868270       -1.17001229352027     
 -0.694257658137763      -0.427455486806621        1.01020490261008     
 -0.699009397867299      -0.860192880641114      -5.653787100123298E-002
  -2.09477438869604       0.366616112786956       -2.66187449928126     
 -1.228782205383972E-002  -1.67439258074839       0.547737317757571     
  0.546237293271468       9.342966558967095E-002   1.64995940437704     
  -1.04584371569583      -9.785924144573187E-002  8.244344148704369E-003
  6.084560399365926E-002   1.75126366836087       0.305783438371212     
 -0.424758855189707       -1.37896427759297      -0.343956345915000     
  0.214414149931320       9.507208681993140E-002   2.20317900529250     
 -0.271968145405948       -1.04949826580152      -0.397649474220234     
  0.175988116704828      -0.461496290876905        1.76881389019617     
 -0.232491377467828       0.226345185250414       5.947565565288260E-002
 -0.284000064521664       0.993219713777453       4.891457017534846E-002
 -0.992795852230322      -0.630594778672588      -0.108788693961827     
 -0.999849074288659       0.800342610036686        1.25930793162737     
 -0.386452741845600        2.72028593482439      -0.976946163825196     
  0.760272551717682      -0.582402106675826       0.442333937833519     
  0.592485569941888       0.590630389061270       0.961411309685765     
  2.196546776468472E-003  -1.25798883162829       -1.03179263140794     
  0.454748450559436       -1.29934483152017      -0.419221098853067     
  0.182324932835071      -0.555291699633683        1.95968146044613     
  0.410048610775937      -0.904770876696012      -0.638544558148942     
 -0.203712069480484      -0.757335712397268      -0.768188654474348     
  0.648714725557597      -0.436985184092289        2.21181649226163     
  0.453348485264155       0.559066902488942       -1.50817571798596     
   1.06561913073679        2.93690195933394       -2.34818164318905     
  0.160818744620352        1.88454401904875       -1.37699426022015     
 -0.752140423886244       -1.44327076128933       0.715023157505239     
 -0.186770135086201       0.700628308108283      -0.966557630804681     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3455938219826        5.11096494764866       -7.35991907158112     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.5936931358644        22.9707814380124       -20.8912740048227     
**************************************************
     Configuration num.    619
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.256227153618632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06084502782010       0.131071879672099      -0.115410768352588     
  4.836092597964763E-002   7.80130370802058       0.164107999089927     
 -3.986135382318988E-002 -4.341587979352883E-002   7.67249356345490     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.82650667433251        1.73176832899922        2.89276142520160     
  0.526008043332538        1.35179449989478        3.06279022854859     
   4.30801392512392        5.59025124980998        3.12989805074846     
   4.51586166957236        1.49111080829957        6.81719576296651     
  0.379039840565020        5.43429007161707        3.38643651887688     
  0.456870745611483        1.68182162557779        6.84840353342452     
   4.74317758348188        5.53087821893916        6.91901729492340     
  0.596135829638797        5.38522420086745        7.20647685728895     
   6.66585768803661        3.80688721439256        4.82108415125784     
   2.57950285840161        3.56478715116198        4.99605167245433     
   6.61027217792894        7.75374617765966        5.10213234378438     
   2.48545926223241        7.46697991941880        5.22549336759981     
   6.66453518117369        3.75647711214440        1.13023408652817     
   2.67704416508063        3.39442052954194        1.00530247156360     
   6.74522619185836        7.74467211790317        1.18759785227472     
   2.53723077610896        7.43722702977948        1.25099570309013     
   6.87194813339530        3.29274448837472        2.97388392571861     
   6.30732530337188        1.79426873978725        5.23331933821710     
   4.49383016732365        3.89148438581529        5.02096100022139     
   2.47477485572034        4.25156418902128        3.21894196306966     
   2.91927974321310        1.69275226297889        4.60333320215056     
  0.528504743819866        3.54591082930828        5.07305547710758     
   6.63133295610135       0.151784376860954        3.00057414629333     
   6.59880482512680        5.68681665989243        4.68185880818457     
   4.57329091639701        7.40352708710364        5.40490470983594     
   2.48373359411911        7.20167957402899        3.32375090651125     
   2.35193925275411        5.49951866790120        5.64577312769309     
  0.419632849921014        7.51734251342468        5.24574008716813     
   6.72815161299055        4.05659780929367        6.89813671242338     
   6.99629026636292        1.84579358987816       0.876083922266952     
   4.54566807051092        3.28577467927848        1.21672201372833     
   2.55986655070151        3.19687028257819        6.90995272963228     
   2.12710852383150        1.66900276159993        1.41068709411148     
  0.457169620942118        3.87933124124847        1.28637366800591     
   6.64213684260799        7.45150544566244        7.04035928123368     
   6.39888478256181        5.69640346797978        1.61967940771448     
   4.38100967579454       0.185631798097179        1.31205445729287     
   2.28699219638242       0.146144889808553        6.90135673821333     
   2.82097008954497        5.59274255149345       0.772570271610400     
  0.565302805672612        7.17102912842153        1.40811317061891     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.770252676499     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.06151372835534       0.310212030797102        1.49502309086300     
  0.998132215235854        1.25691830185406       6.263075242269740E-002
   1.00051238375618       0.584942285313417       5.544596498407152E-002
 -0.447331989629153       0.604541393575867      -0.276348297786254     
  0.514125045140053       0.400453863816650       -1.30955352684342     
 -0.242769860582116       0.228933723904833       0.419595484454205     
 -0.358165086814168      -0.347055098318307      -0.283413399136487     
 -0.106774321108678        1.01982461604224      -0.399511794082418     
 -0.748621263394921       -1.80243740551582        2.08798210658985     
 -0.213781312194166       0.530648865196653       0.384165943454778     
 -0.883512740123959       -1.90926840111956       0.317868225295161     
  0.778578452075495       0.230338416399685      -0.363885670597389     
 -0.233773274096855       0.242612828415317       0.697541118782913     
  -2.14474964298542        2.57943883492501        2.20681021396267     
  -1.24962788245845       -1.58467316500416        1.19020582691824     
 -0.868214514987674        1.81358845481241       0.849857726425860     
  -1.14111515253530       0.274175022400996       0.663485036703039     
  0.521243871759077       0.541500696425103      -0.183233783837994     
   1.45281760464529       0.165410511575163      -0.251791998103237     
  0.247778876262442       -1.33527882447027      -0.575217911421726     
 -0.572474891994921      -0.231696089343770       0.135262513547021     
 -0.150009476817659      -0.809712652605944       7.027403622428392E-002
 -0.107925560727863       4.103732997323635E-002 -0.373554030071374     
 -0.566568853185527       0.687082166459533       0.305874798453085     
 -0.511937294842307      -0.246861461551366      -0.466890081481584     
  3.921229511892822E-002 -0.486719920188082      -0.536095300551715     
  0.476812287149263       0.712792109264310      -0.803947915236605     
   1.40370612775069       0.690115651868244      -0.122279814265254     
 -0.881237085359699       5.698579651073967E-002 -0.866190882317422     
 -0.175143488747275      -0.571209324728801      -0.611581622294498     
   1.13883592911809       0.431078238970194      -0.552417939538378     
  5.575204909857388E-002 -0.593446781270007       -1.13990069163173     
  0.166296581125543      -0.505078292016128      -5.172306407008070E-002
   1.71793578982961      -3.348294443030947E-002 -0.398920782854174     
 -0.190525786314014      -0.386558807921813      -7.212627477583337E-002
 -0.670250371257101      -0.284636870124954      -0.781458553812241     
   1.02415892776536      -0.900595103195231       -1.51350325915430     
  0.783574915548930      -0.451571812630547       0.354653185989263     
  0.799966097974283      -0.881746792651173       0.511391245250596     
  0.471463683186652      -6.613380585842540E-002  7.516002576402596E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2891657721730       -3.18335414039285        28.2397008724777     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.85786765836291       -12.0222724581713        8.31751972372526     
**************************************************
     Configuration num.    620
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.256227153618632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78478035096713       0.140870040289608      -0.203539359216589     
  5.126893241185135E-002   8.10433007612716      -2.905003279920731E-002
 -3.956113902218540E-002 -4.308889416817685E-002   7.61470836784132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.11253444727304        1.60688081335741        2.25826760442566     
  0.147187183161282        1.68992357949766        2.46931719336350     
   4.15044400499726        5.55897232275513        2.26263709244253     
   3.89153025640991        1.92033498517271        6.17599065151818     
  0.255185368087797        5.73294015833500        2.35254131696033     
  0.105347624529921        1.69458131608060        6.14953755853371     
   4.22292690053079        5.93311746833590        6.30567763155680     
  0.457211226089871        5.46091110866489        6.23903665835382     
   5.84639631873900        3.77389912823594        4.22727358096848     
   2.12689416524185        3.83153001885280        4.27444405302449     
   6.13293737589192        7.91429432216311        4.32755588885564     
   2.22076481343720        7.82148940532178        4.14218901994801     
   6.05478615912803        3.83683541518991       0.243668630794409     
   2.20949982273674        3.79160498911156       0.514242584967194     
   6.16237284887031        7.85389833036691       0.385073499602701     
   2.23905735334850        7.90136514011998       0.601617574909365     
   5.71530704617743        3.55187353821804        2.28045521113584     
   5.93826430051447        1.80511321497113        4.68647576020337     
   3.98707118400673        4.21285399464008        4.55746875431765     
   2.39650424824797        3.99873712061002        2.46547800125433     
   2.20008045885909        1.71618347115903        4.04413272582401     
  3.433030206476653E-002   3.56862474078002        4.15275629782337     
   6.37951552408694        8.17986919514281        2.30018462059899     
   6.11924668786007        5.69673937732965        3.90319086665354     
   4.12642943672344        7.73185594039648        3.77945543702671     
   1.58805933488928        7.56703949070951        2.28610281278019     
   2.06887783005389        5.76618113052097        4.22688654993330     
  0.342910757946172        8.06555146767146        4.52791044834497     
   6.16326840931823        4.15880551484791        6.15361060580597     
   5.98999283524936        1.88757301884983      -0.157663264396714     
   4.03190084369246        3.86226845921314       0.158764326273059     
   1.84132031268155        3.30292538979422        6.15778893819135     
   2.31281856043189        1.79846585667511       0.883699177210691     
  0.244437398983672        3.87114693882940       0.892558283755791     
   6.01711773124133        7.54025973562784        6.06656544676087     
   5.97418264033215        5.93725260724406       0.774667760953472     
   4.17842376980716        8.09099581633939       0.579908904497820     
   2.51798806569706        8.06200966876158        6.19753385891437     
   2.27200956471926        5.78349601336522       0.367287719587252     
  0.448537108127377        7.87291719562103       0.362863462614422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.277535329937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.776460023789602       0.707730520957915        1.67681031613733     
  0.771157735456467       0.147017642637401       0.243146387485879     
  0.371457630738015       0.965904301701563        1.62468805713487     
  0.195554015741523       -1.24207500991762      -0.375627617468117     
 -0.832667434531885      -0.100794798044158        1.39121614037356     
  0.365537933614331       -1.04240096396617       0.412290618658721     
 -0.470176139733038       0.412420609096355       -1.12275436542964     
 -0.643462889339507        1.00831149243807      -0.791470679676016     
   1.58434209041123        1.01660361135057      -0.299989310233449     
 -0.609714083174805       -1.15486269586728      -5.402023215886131E-003
 -0.565668142199620      -0.820309738358591       -2.79718027289640     
 -0.223504676202462      -0.119251821611172        1.02794984023287     
 -0.550445965305116      -0.679076631101726        3.54674296270125     
 -0.852596550651066      -0.687138007919425       0.833511484027698     
  7.841881862134964E-002   1.10535639963548      -4.203043649100099E-002
  0.330821525690443       7.650783187442714E-002  -2.40863583427693     
 -0.257871265739979      -0.787473530080986      -0.361628979165754     
  -1.07787561700733      -3.761917712068855E-002  -1.06520481582271     
  0.561300998768659       -1.49500741764715       0.343513821092045     
 -0.131047383119511      -0.145466905257685       -1.45297591941030     
  0.585696365328589       0.441767207420775      -0.398275683349148     
   1.06899033671734      -0.214470135366183       0.150388562890733     
 -0.229510600934145       0.482366897732046      -0.171456209529418     
  0.332408310234965        1.27890758697492      -8.471732126231557E-002
  0.506422359582624       0.108117997130026       0.377729767610618     
   1.90099210695629       0.704439770717382        2.31525965984795     
  -1.15269805948746       0.908509830320310        1.51426748414631     
  -1.14137952307625      -0.317408755186621       0.468344649763474     
  0.708094843354143       0.961219970842432       -1.86489621580164     
  0.633355342890347       0.135968856216715        1.62987376432431     
   1.23531810090114       0.210866514121070      -0.396036404295915     
  6.135214250421238E-002   1.53584995848470       0.869608317720809     
  -1.21042391985530       2.103928771853018E-002 -0.727469530654083     
 -0.127733854850152      -0.573637296904092       -1.30564593603793     
 -6.792309155246733E-002 -0.598644260840249        1.66183242697049     
  0.166397304943805      -0.593916452412629       -1.26353252638731     
  0.720808123047002       -1.38462353141790       1.203523236396787E-002
  0.215155767243805      -0.271409763895947      -0.635257108023452     
 -0.100603333531530       8.227774436534184E-002 -0.711399868868013     
  -2.92530711903535      -5.046658398768948E-002  -1.81576664165430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.70123374677719       -45.4680330860269        41.3032769625156     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.18851750011179        6.70759014958466        28.8471727892403     
**************************************************
     Configuration num.    621
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.256227153618632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92743267763732      -0.254093956752832       0.194961043944044     
  4.759768268713832E-002   7.60511452965991       7.219434864630217E-002
 -4.222941561758073E-002 -4.599510694856587E-002   8.12829692017124     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.17863536779068        1.78805248918866        2.42442623071347     
  0.354064778541791        1.51060310512005        2.53243491087351     
   4.28989913187588        5.33167547360058        2.64070779131454     
   3.98699221652551        1.50724544790617        6.70686580109017     
  3.411571889087447E-002   5.39489517057666        2.41646403128142     
  0.117516836727958        1.96466200749044        6.49402497930104     
   3.89328925287275        5.21785338980506        6.58386120057910     
  6.296509852513477E-002   5.62237887965004        6.68042873040102     
   6.03917501699711        3.41086557593650        4.66821554735704     
   2.12310382890123        3.59873432044178        4.57658055085280     
   6.27542772681457        7.35242031878987        4.74019017200881     
   2.19323432715386        7.26576866744633        4.87807498969751     
   6.14375210835567        3.49616312770994       0.548597722959154     
   2.07204304327907        3.50777201795860       0.702835137991056     
   6.10565624296734        7.28499596712833       0.593958393772164     
   2.27324315755543        7.30391764930420       0.687731499880801     
   5.81252724503793        3.30868633111173        2.53095074091036     
   5.67862478613401        1.61174759312844        5.03602759665694     
   4.18947524723326        3.74968061273642        4.95359168134983     
   2.46671533622499        3.68860911607260        2.75258021840918     
   2.38431414497802        1.74899886488475        4.47897702877603     
  0.155174425948515        3.34554876176708        4.47932065527146     
   6.38427909689551       9.800033996786172E-003   2.56175432181440     
   6.33171273523474        5.36879450992424        4.39039681179764     
   3.84642998072226        7.16545664204308        4.35004048510062     
   1.64785931306254        6.80680950592046        2.76403199483353     
   1.73372107647710        5.53103607306591        5.10178162352350     
  0.206704737672979       2.682351892014274E-002   4.73798973953698     
   6.27858320154641        3.72809293184935        6.73085500992635     
   5.95240506063674        1.47627171967967        8.19113294399348     
   3.98883744144483        3.70350072432802       0.433158674172530     
   1.85846596001277        3.27505936217906        6.65903821997752     
   2.18110819624920        1.61759348781569        1.04130192251984     
  0.128244748441248        3.31291119963238       0.831292844839349     
   5.73684339941972        6.85581657675105        6.70318989961458     
   6.46589834748338        5.35585998266430       0.917377826685252     
   4.23560302895281        7.15963640043537        1.11410856971820     
   2.46117799961956        7.45876726221719        6.82513409956600     
   2.16087077545306        5.42536772594445       0.238012666873092     
  0.241010224708546        7.53488970811333        8.02475970056318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.962777003078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.277802333297487       -1.74461402703971        1.46468708505757     
 -0.141929258883738       9.269424984132421E-002   1.19294213722818     
 -0.468906384441316       0.777133470002529       0.420707996601314     
  0.385301200156684       0.561239838582609      -0.742442568710983     
  0.580937919514062      -0.664202201497341        1.72277227168005     
  -1.14868010043127       -1.44940391539471      -7.203694361415651E-003
  0.453929569994627        1.33854499190081        1.32411089926525     
 -0.235313837693840       0.552809070238101      -0.422558401193424     
   1.16766986307352       0.820788671704435       0.476047903916972     
 -0.736069409688285      -1.474708155442886E-003   1.46681196291739     
  -1.33710214931348       -1.08029717298117       0.607775243098658     
  -1.86466663051257        2.55742767550368       -2.11378311521261     
 -0.314825894630265       -1.32186234351683      -0.142388332624054     
  0.453758257637535        1.06735390656226       -1.17375221503175     
   1.25738164206606       0.116552854656959      -0.400093705388107     
  -1.14981391072120      -0.907459417046691      -0.621235714907400     
  0.340481747646647       0.274098731881443       0.519268663608805     
  0.695304001164344       -1.13182331846356      -0.554046049976821     
 -0.605892995586042      -0.422025960970139       -1.09829900486145     
  1.093348495708442E-002  0.790360047089328       -1.67666231757092     
  0.267840271207097      -0.931968330580115      -0.214127171911460     
 -0.941949208151353       1.379092694424965E-002  -1.29336890108382     
 -0.215521912127753      -0.169310582310805       0.210564168971336     
 -0.125809135135220       0.213386336346598      -0.621414212414606     
   2.77374446897055      -0.957915898434273      -7.841575360910671E-002
   1.37399797260919        1.82994076129055       -1.38061485442902     
   1.11398894643310       -2.82237471068870      -0.270349399072080     
  -1.06452646511583       0.610991165085975        1.00148596060625     
 -0.117525008573917      -0.264575297120216       0.363148884601784     
 -0.820852864594082       0.570857014961387       0.882426174865859     
   1.54480277915305      -0.795105347287091       7.967037467230455E-002
   1.19467082214086       0.489520147097090       0.837752222826480     
  0.908908266759344      -0.548786426639617      -0.791303356888621     
  0.189757900486907       0.945905311149434      -0.371919437909378     
  1.420904390905555E-002  0.249041132219133      -2.519471137720983E-002
  -1.21851202464961       0.343791546874071      -0.664923448400877     
 -0.824307576199627       0.491977851075932      -0.310610112776239     
  0.716975381015289       0.396935518883961      -9.490952846100022E-002
  -1.15263215070453      -2.327742881888173E-002  0.753566263446027     
 -0.677689870269632       0.142639881551662        1.73786862104173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1228226231327        15.8456200096884       -46.8661094180379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   39.5011077276104        4.27313820671606       -14.8295035071285     
**************************************************
     Configuration num.    622
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.329891680670965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77507141600712       6.722589925369656E-002 -8.785454746649118E-002
  5.086267115540079E-002   8.03569671123186      -3.421548553379840E-002
 -4.037842453710137E-002 -4.397905885682624E-002   7.77201907712396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.32462794488529        2.33007218626675        2.20925914974315     
   5.15691176472804        2.36776719271932        2.09972568493804     
   1.20110624131235        6.49185872474704        1.82689183257794     
   1.15412806066132        2.75592015345098        5.89006747179154     
   5.13390130775542        6.28438433773685        2.25623335678106     
   5.17986928534889        2.52876813599592        5.91886267632255     
   1.10884660800749        6.45943057277943        5.88913258442364     
   4.95208136376261        6.28520158671654        6.03058326547611     
   3.18443114187867        4.40582744238891        4.05447387332071     
   7.12718487061352        4.48374679622925        3.99954668108767     
   3.15367574798374       0.385588819229898        4.14708556331751     
   7.03231372343105       0.303691619133309        3.84310593765381     
   3.26910621120172        4.38246620893603       0.228487076744576     
   7.05322944554883        4.44005213573696       0.172742869535066     
   3.19927982731456       0.472227714072460       5.394056450149628E-002
   7.14886785246117       0.457947494715759       2.582740753825510E-002
   3.20668348548725        4.69524202858325        2.21344734832677     
   3.26361912543290        2.45482318464547        4.04387512894389     
   1.28327556103088        4.16885064992238        4.22970027296223     
   7.31069001731125        3.99438793520542        2.06448584539929     
   6.86594620145341        2.31919087166350        4.10873559843329     
   5.10243938188653        4.51901635030597        3.97131414241257     
   2.96502264110456        8.03979742113997        2.24496847956645     
   3.23279566856711        6.46433930214318        4.35426184724619     
   1.35810437324807       0.747084170126903        4.31660317958775     
   7.29208115929546       0.822378651117515        1.82689373661243     
   7.27544001802998        6.38954569655002        3.72666197936698     
   5.14283974849481       0.286181912439635        3.80664005002446     
   3.53278083053474        4.22572432211503        5.95009373714268     
   3.29356574387741        2.39268623589373       0.512565313192663     
   1.34986628520394        4.90645916874167       0.187836258918523     
   6.96034711947512        4.50309311616693        5.99664959254603     
   7.35696828320137        2.37320748406489        7.52717350786313     
   5.27161324131701        4.23920638895869       0.350685896064091     
   3.28141572090803       0.806804353105196        6.00516589459993     
   3.49836911483113        6.43032571177549      -4.717737570529396E-002
   1.35553657277497       7.872740542988708E-002  8.102753192154835E-002
   6.97006098701673       5.108275038571741E-002   5.56460469055462     
   6.75646163006947        6.53405146461310       0.316954383221015     
   5.30701246492683       0.722710861206030       0.308295143816391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.338508762907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.111863133246631      -0.334859152495507       0.155371375462713     
  0.569278128576187      -0.366114396373692       0.474182003891449     
  0.728297289785831      -6.559159229761052E-002  0.895369149395939     
   1.00919855234452       -3.01096220587035        1.25311868173083     
 -0.932522269224944        1.11879155832511      -0.733140142748643     
 -9.883680761393511E-003  -1.18263043228277      -4.505781303968894E-002
  0.298583406439757       0.764200701538630       1.760793270367122E-002
   1.10292134672952       0.577073937125537      -0.109095051065086     
  0.961230092449247       0.298158144937864       0.161188472058204     
  -1.07794538421680      -0.843372289086174      -0.843850352578552     
  0.520223059057993       0.495686921533658      -0.212589839179330     
  0.662604881992482        2.40941897970352       -1.07341033021708     
  0.562095880469099       0.851684228103249      -0.114898624605830     
   1.50883713761700      -3.043051690310658E-002  0.319741021311157     
   1.57390482269546      -0.527393727163953        1.26080382626783     
 -0.296172588736375       9.866208107344199E-002 -0.536466590595758     
 -0.585006528928682      -0.293231108354972       -1.43897599487129     
  0.688711433453770      -8.801413599932121E-003  -1.41480856388150     
 -0.824219321194040        1.49343023857527      -0.631883031820886     
 -0.214966171725467       0.853930619716268      -0.100417091737981     
  0.229591012615320        1.07095386069249       0.424948825170139     
   1.49802107648313       0.279209270095175      -0.468288344765601     
  0.298001493615512       0.508226655444162       -1.38448672433802     
  -1.03460232126370      -0.654623360957994       0.677115555108315     
  -1.92468764846707      -0.568559848125445      -0.518090318855141     
  0.505241831347171      -0.797172195827648        2.21277859880961     
  0.282425630191426      -0.798674972172638      -0.975889582757851     
 -0.569495730228541      -0.374229012531592      -0.685961861467034     
  -1.15747149511436      -4.401399315075822E-002   1.82556903436724     
  -1.62599168416714       0.866428769744922       4.473123704087070E-002
 -0.528902987325852       -1.38474065499455       -1.41573376824437     
  0.378761449947925       0.842598727396396      -0.537058032477916     
  8.353981202109137E-002  0.396020366857981      -0.189654991668462     
  -1.47822964504989      -0.156803178832166      -7.377812724277787E-002
  0.715265197487705      -0.371890667992227       0.640884124236653     
 -4.450462512364631E-002 -7.692659919987727E-002  0.101682614166148     
 -0.940861125157720       5.887469367119111E-002 -0.748416755613370     
  5.700501080807938E-002 -0.744033147570658        4.38311952266942     
  0.684933752903926      -0.510953382653797       0.199663023425390     
  -1.79192166452864       0.124087475791415      -0.816671869919395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.75931333876386       -40.2045364848059        10.2539925450938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2121371234681       -4.41610853657420        14.0305448709351     
**************************************************
     Configuration num.    623
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.329891680670965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74761931329991       0.155468484770427      -6.933948256637028E-002
  5.094102379188821E-002   7.99739671917428      -9.622230679555759E-002
 -4.051828803988099E-002 -4.413139430063025E-002   7.79893993459789     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.24140247298686        2.27499276543589        2.18036041670684     
   5.17237842819227        2.44867877257864        2.15782993876644     
   1.26405744286622        6.42886190885638        1.84836926447812     
   1.22206654475348        2.56911468834714        5.91159803666380     
   5.06011962599726        6.20105228457445        2.15209976885642     
   5.04385411445341        2.47897313095661        6.06247144179226     
   1.05779723889386        6.39401077727193        5.89613833279266     
   5.03349433337133        6.46219298176027        6.03376724599512     
   3.34267379394152        4.39006013157366        4.03109915901547     
   7.22045764816418        4.47926743723222        4.00856048040354     
   3.10604517552273       0.475775892656862        3.99753915532881     
   6.89274444047530       0.534402247821024        3.94357137999382     
   3.18960123711448        4.29926782358604       0.161134355433534     
   7.10591199062242        4.59637471231490       0.115084148681364     
   3.35641321754407       0.414934989020599       0.231519689443775     
   6.96393386495641       0.718932452081570       7.302603870314187E-002
   2.96935861947575        4.60443535829826        2.08580447240971     
   3.61102893369030        2.45744742926176        3.74421418360004     
   1.32695177886072        4.39591436648803        4.20219929553343     
   7.14286186440933        4.15399784162215        2.02626078249271     
   7.24221194879418        2.58944184673842        4.33587413258290     
   5.34121227143203        4.56586766242047        3.86430995109919     
   3.19585906751068        7.99879394133118        1.97472280612550     
   3.09317131471363        6.35659444334039        4.47093774264292     
   1.19939297969556       0.621742301597728        4.12556200791784     
   7.17499079183689       0.862307151137764        2.20669620792207     
   7.37562125439284        6.50536627027888        3.45815342022148     
   4.99432681375279       0.328780387359415        3.72616592526912     
   3.30379647100367        4.20548163749735        6.08385201887737     
   2.80852258673532        2.37462682440135       0.492149621268333     
   1.16208208945888        4.64229658709075        7.64993023260124     
   6.93354329150019        4.94287633404385        5.95447455194221     
   7.36264777258599        2.59124826879128        7.50050199589448     
   5.07309867625511        3.94247515711904       0.287599029759278     
   3.34670545655013       0.838136969957712        6.02146245751121     
   3.79215709749134        6.49226270104895       9.612576625214027E-002
   1.19324360148467       0.127288783671387       2.368994210895109E-004
   6.80859470446979        7.89368941005325        6.15409630149248     
   6.95020691058129        6.43069538778694       0.577168418377340     
   5.05089447026279       0.978852451443824       0.139072169135255     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.455214079491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.250287295507310E-002   1.22916720528771      -0.436372724275768     
  0.836206851141688       0.102863717349504       -1.00375591785520     
 -0.197913590071374      -0.245036986315897       0.271252379656654     
   1.50833329029804      -0.843969118868509        1.31560219579577     
  0.713494186929734       0.827136359945881      -0.378264871341670     
  0.310272237831909       0.354483764321495       2.999620033031931E-003
  0.766618660564708       2.317750147947824E-002 -0.269778336131070     
 -0.626791827683379      -0.574762616250041      -0.637658817422773     
  -1.45258043758861       0.920356218235235       0.553197351416001     
 -0.922430081716265        1.21775791519695       -1.09364217855710     
  0.943309335087447       -1.09496587300582        1.05903191762389     
   1.52751680247160       -1.26081609051866        1.52298199223346     
 -0.747492155056042       0.448995199460589       0.581829967120714     
 -0.387022708024486       -1.33114036057834      -0.593817734451418     
  -2.65575431745761       0.750647730448078      -0.703688285047143     
   1.95382082446751       -1.01972860526776        1.51590800269924     
  0.758487456996128       0.409023325898080       0.240232832410195     
  -1.81443463620788       9.824328192923935E-002   1.04025421669245     
  0.680772690984526       -1.13331965771253       0.283844200403964     
  0.629415664490504      -0.532192660120430       2.781004507619883E-002
  -1.97531422183978      -0.557981823101046      -6.919765168667906E-002
  -1.67117253320623      -0.241147575032528       0.290546552136225     
 -0.837581732418579       0.302719190001888       0.738318591999754     
  0.423276090189712       0.682705149690678      -0.881644331058613     
  0.461552474497872      -0.225237231980564       0.564752208267516     
 -0.323165917354590       0.724399015814198       -3.10060837505004     
  -1.11140019746671       0.502097188382075        1.30278035419789     
   1.31007504694919      -0.253325523065538        1.02367342575034     
  0.503598994447944      -0.567516517230367       -1.06670841143642     
  9.004979442275828E-002  0.394307201644120      -0.202167666252373     
   1.35010519269972       0.174897053402417       0.523666998863079     
 -0.140632959459478      -0.322546627534506      -8.647080683813717E-003
 -0.641401466902723       -1.08997507684911       0.367487460582702     
  0.746200571258541       0.882041167029418       4.776339937569073E-002
 -0.301421604786682      -0.322494348058290      -0.778034766978773     
 -0.656336016005566      -0.984170200415220      -0.447541847287250     
  0.440134067089080      -4.217788455264743E-002  0.543945628578823     
  9.302494349211818E-004   1.27023984468508       -2.82225635335239     
 -0.991830068325985        1.09098599461038      -0.151542260223118     
   1.61387578162814       0.163818052943422       0.852724756385786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   48.6273019853062        23.8843739514106        62.0288432406465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2561854254909        9.46921951226717        11.3564004256834     
**************************************************
     Configuration num.    624
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.329891680670965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76622527711756      -0.308240608878882       2.110280125134368E-002
  4.797294596972677E-002   7.76874035513282       0.199494537853995     
 -4.146005426203921E-002 -4.515713992065121E-002   7.98021062875116     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.30180817129437        2.14442978338551        2.41601696214851     
   5.09599876496172        2.03872513785961        2.55880664092032     
   1.22090028080274        6.08037376403134        2.57486839261098     
   1.15079993434469        2.16571005013850        6.47728647815342     
   5.01763664274810        6.06559717848578        2.36029870940387     
   5.26764876876118        2.04448055281073        6.54671387710115     
   1.34234699951898        5.84182082121253        6.69816148711774     
   5.13275455496996        5.66907162483617        6.38376579214945     
   3.31702046374656        4.06377736007845        4.33854941640984     
   7.21508140511351        3.99557599235490        4.46611076416214     
   3.10204854551278       0.136997122738648        4.38018693556724     
   7.22563675616678       4.196639355337754E-002   4.40470177808207     
   3.44977385290599        4.08182543330786       0.408434109462484     
   7.30091907381890        3.85471429633355       0.629207658662721     
   3.15697255219036       0.237997335990623       0.121291295437860     
   7.06787503678359       7.209013602611991E-003  0.355973884720719     
   3.04288165867030        4.24574016620789        2.41924591427330     
   3.37148260669776        2.12315415182943        4.17236038083661     
   1.39725633954777        3.82817875222919        4.75375003332042     
   7.36041506380886        3.82281981472551        2.45481805753117     
   7.14203498366997        2.13198087301234        4.55880306723267     
   5.15381968813462        4.27870801347033        4.24633409201969     
   2.91747020312953      -8.310257761781094E-002   2.45773978876231     
   2.99570509023106        5.94300900085383        4.74988513430373     
   1.36469991127185       0.451841191966124        4.95268393415302     
   7.69571598429797       0.131567684405807        2.35315530522796     
   7.19589357785904        6.06611428685745        4.43700136239292     
   5.30402518439606       0.134754605656179        3.53685531288921     
   3.69906489759748        3.94970628616795        6.40395323400772     
   2.96151735075986        2.07284883829006       0.509195656725359     
   1.40032055050720        4.40329070446364       0.269831862255605     
   7.09602717081588        3.96039719489451        6.47695225356970     
   7.29300853273562        1.85589984774557       0.662829187145936     
   5.35461872249676        3.63262148477145       0.581827621898326     
   3.58370418311169       0.380924622022524        6.16568960629576     
   3.41201416933630        6.04397628131398       0.204087223251852     
   1.32974466062542      -1.676883618021256E-002   7.98374640793528     
   6.56420563518368      -0.165705580414237        6.19248266391433     
   6.88058100986715        5.76106323555074       0.759217631810526     
   5.10453062006996       0.417118131127496       0.584010672805120     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.238992312065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.907477492705205        1.01675656580124       0.381071237193377     
  0.659566239472544       0.940606202574127       -1.10029019734945     
  0.247561425535148       0.130168917184642      -7.999133948617716E-002
  0.532393547461183       0.309364237021127      -0.249900625791284     
  0.237994831165326       4.376709164271542E-002  0.389614667644258     
 -0.212526308516734      -0.433955104864878      -0.248047346283950     
  2.028673160199948E-002   1.84012621045004       -2.60678864664130     
  0.908597561565038        1.52628886885145      -0.100037746998823     
  -1.40420266184111      -0.428611885686886        1.43910196494409     
 -6.691231647440522E-002  7.444365213144497E-002  0.140639146326557     
   1.72947241589458       0.445046779875471      -0.695629977037019     
 -0.887355109456455        1.42063645146848       -1.22498817926948     
  -1.57989856273788      -0.748573211639826       0.631783018542510     
  -2.06460092399181      -0.240114176396093       -1.05285840304127     
   2.01186417504114      -0.126691716676357       0.732207458331680     
  0.263732625013004      -0.714212268498618       0.167458234584356     
  0.403053534137640       0.392498667476773      -0.855378376369409     
  6.560595520197944E-002 -9.210887624359672E-002 -0.314406279539223     
 -0.184613544280111        1.09318477045149      -0.438932540630935     
  0.505544806746574      -6.980788559122227E-002   1.38553062982499     
 -0.998515040518144       -1.73814908722049       5.439594708123874E-002
   1.32867437608723      -9.999544275563590E-003 -0.611912554450083     
 -0.452565176315980       0.109068475418115      -0.809531944894062     
  0.196273086775105       0.661886829004616       7.108037497780535E-002
  -1.87013311472303      -4.434710138997101E-002 -0.313588322324917     
 -0.674843200691917       -1.40326294216624       0.600500174483794     
  0.728889146445599       -3.18771554977230      -0.507749558945214     
 -8.821380266730567E-003  -1.37059390903499        1.94172451955057     
 -0.881242640742879       -1.39060349657681       0.465606114089570     
  3.523502371176447E-002   1.44268698081516      -0.228191540818034     
  0.216202582834544       -1.38135187581429        1.20417068952880     
 -0.262072880396743       3.549748376425214E-002  0.336470372122938     
  0.784859595863140       0.669498788217640       -1.79231566170954     
 -0.596587915347239       0.333922390028677      -6.809666840806475E-002
  0.311691986783854      -0.348754781650108        1.65018305127592     
   1.14582495390329      -0.844906236458235       0.111432363197080     
  -2.20475185333219      -0.175240300259312      -0.280419681352794     
  0.645433001000023        1.19218562510738        2.05275862537985     
  0.437795787084860        1.67035414803479      -0.270304814741729     
  2.113645157213629E-002 -0.589717786934315       9.664309746382324E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.81270026990768        20.9869570890823       -24.1997237426832     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.5104831725236       -18.9246279953426       -4.41402172716538     
**************************************************
     Configuration num.    625
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.329891680670965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96712784491771       0.157403198879456      -0.185860837081408     
  5.042357683366614E-002   7.98355807314473      -1.285295005422946E-002
 -3.981726122193447E-002 -4.336785535522999E-002   7.66400664126064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.14361676483794        2.30815857596948        2.31302360824695     
   5.18429283595764        2.26346715601851        2.23992454658237     
   1.14203479254725        6.16996482078756        2.20885312288748     
   1.48140085766198        2.04604676184922        6.32220848961364     
   5.32356333372368        6.23817845621429        2.22776254073960     
   5.40321926281318        2.26405628407385        6.06964461625047     
   1.63432220811922        6.07137403239537        6.17389819954504     
   5.24270785745528        6.33683434789378        6.26312863476522     
   3.41004910028303        4.19520089964250        4.19311105648935     
   7.31408607115928        4.22179872191539        4.13927618513733     
   3.50603951110886       0.365907992928437        4.15105794325065     
   7.37115505248653       0.271646977592360        4.06516446231919     
   3.44817823572740        4.23397275762251       0.350818881031523     
   7.38514458434254        4.43362159438222       2.431252580084567E-002
   3.35851411952215       0.274568158622554       0.388553753239117     
   7.42416335283879       0.237624971553889       0.207815225843880     
   3.80320716893089        4.60455001322203        2.33828493857979     
   3.46756849074974        2.38276687117988        3.72347559630462     
   1.18630379231124        4.30811208600014        3.64518913936131     
   6.70060705679803        4.06481169929201        2.38330609764797     
   7.78056392266197        2.27514526362114        4.42503564016146     
   5.29407384605765        4.17310234373489        4.73926798658105     
   3.32062184449093        7.67722624653141        2.25371586693912     
   3.37856046130261        6.12139625105728        4.63971663938024     
   1.53482510387486       2.907350057176891E-002   4.25019257428310     
   7.50779972502075       0.579722157130563        2.19938638468463     
   7.04708630104199        6.24518144386348        3.88433380521673     
   5.31034670876450       0.755669084440459        3.94609705289987     
   3.13466906583839        3.84890012675631        5.98717835367799     
   3.11787793274506        2.22073107180115       0.533407769970267     
   1.58005469880192        4.44922442108912       0.586322920304128     
   7.93106283485797        4.40761800262086        5.99903235288847     
   7.84053500587965        2.40664571256104       0.160561760740428     
   5.29974966914088        4.01596165200629       0.231877508161207     
   3.55178286161580       0.752015385292796        5.98481463206526     
   3.65370327081552        6.10285949957143       0.173413323215470     
   1.34229177579958        7.89322995413985       0.529700456403823     
   7.33217076553650        7.90208460340680        6.10200825294927     
   7.13377111072938        6.16349436623262       0.500769665580787     
   5.39321675055180       0.515233929206824       0.307309477663013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.786739990152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.870032686765110      -0.114645449048675       0.870941985609851     
  0.447874430873634       0.930091335613405       -1.50214274599705     
   1.50583456966703       0.322562553641842        1.73105953559763     
 -0.145907097589220       0.585733825574294       -1.16193696014190     
  3.470833354106057E-002  1.754435807423678E-002  0.559312771695044     
 -7.665939411551359E-002  0.384985657949127      -9.088906414507607E-002
 -0.525251794882383       5.529052420573213E-002 -0.719765356273023     
  0.890568696940353      -0.749244959815315       -1.56761671721088     
  3.890496306710169E-002  0.768763334551182      -0.798407465674815     
 -0.170277702095025       0.647113522536364       9.149138426951917E-002
  -2.62815413513404       -1.46516475973411       -1.04683338604142     
  0.613670152208095       0.205419677401809       0.944659524040626     
 -0.167371824607484      -0.953620876312803       0.210895844550294     
  0.426819876804198       -2.61738375029102        1.52962189603806     
  0.429431637888088      -0.906689234503003       0.609106983245220     
 -0.902022259915515        1.22595943381137        2.02181264741365     
 -0.925323989296562      -0.993795500728623      -0.252299647171942     
  -1.54390454514990       -1.15941309379327       0.103565635252403     
  0.743302251409676      -9.721056129048879E-002  0.580477859912752     
   1.08247409922908      -0.220042559268661      -0.562247420177727     
  -1.43301740842956      -0.401609265598346      -0.497032540930634     
   1.54428947686074       9.855646131852483E-002  0.186627901701898     
  0.821461484682081        1.21363117978697       2.959557572620444E-002
  0.861862450020784       0.907711783405668       0.363007348114273     
 -0.990529617608150      -3.030866094220954E-002  0.599722155709304     
 -0.652159132255380      -0.326733130208446      -0.308916030868052     
  0.487410398952627        1.04678723674758       0.184804790688217     
   1.90034404457773       -1.49629948654433       0.919082551396512     
  -1.11187315906347      -2.943507124072094E-002   1.71346502615047     
 -2.945268870052177E-004 -0.444793905029668        1.03834505320275     
  -1.36663398826901       0.195407419449378       3.443157951179340E-002
 -0.613024938765401       0.473509326045263      -0.803131199591885     
  -1.12834020086114       0.152507379638719      -0.582368878880325     
   1.33439995311187      -6.719285035761223E-002  -1.20204952725651     
 -0.207763903773975      -0.729655476191488        1.37559687238221     
 -0.292720498417535        2.43609549981533       -1.08024319209940     
   1.79486081037894       0.294018763111666       -1.76969700655081     
 -1.521018491338442E-003 -9.138323185325728E-002  -1.96391572027563     
 -0.552831855699669        1.39915598457236      -0.158805279881908     
 -0.385333434585718      -0.469963817455630       0.372302266485385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9066272031595       -31.5167219518180        26.7856793058728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.6368090725974       -2.74949185542148        7.58785416593322     
**************************************************
     Configuration num.    626
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.329891680670965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77470555823170       0.122204304783261      -0.359853629477840     
  4.926262298465477E-002   7.92232723321456       0.137298810116456     
 -4.142018358851490E-002 -4.511371389011659E-002   7.97253634134313     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.23308668119932        2.31848655214325        2.44660093048269     
   5.05510899039036        2.13800866629624        2.40739712667646     
   1.42025760069396        6.34900817653309        2.58433253099981     
   1.30704121253662        2.06431542232867        6.21310082975250     
   5.23523728115246        6.28619597131285        2.52478608021671     
   5.38279124506564        2.00465292197852        6.26569998039861     
   1.60649689106250        6.09847418854746        6.48368915530942     
   5.60578900205017        6.08716699581315        6.30250073288589     
   3.33063887113815        4.08275738104798        4.46662888969418     
   7.27649877835749        4.17508482122383        4.07463928607768     
   3.25565759070119       8.849265401630066E-002   4.51688560309353     
   7.09055342348624       0.207389816982566        4.03965006909074     
   3.29096653856991        4.04755757199565       0.493964798755673     
   7.09624695365223        4.24038500078683       0.278458946225364     
   3.31435878326310       0.134814834979207       0.398694822751777     
   7.23791560430152       0.299962044981697       0.212657277860803     
   3.85833666511223        4.31763994973604        2.51451201145894     
   2.95426953574272        2.08473818147300        4.41856128661503     
   1.32651720213337        4.53938028508420        4.36271351862096     
   6.92641223823336        3.66427875096464        2.29682766233264     
   7.39034240801303        2.20761304223045        4.45446674350574     
   5.53385141222515        3.63463535803414        4.37536619885335     
   2.99181755520749        7.76460681002400        2.53319887190679     
   3.37846796254315        6.03152068184456        4.50323366076642     
   1.30184330361446        7.80795411954821        4.99320279876410     
   7.61096950885030       0.467472174315404        2.21667153307922     
   7.00939508000266        6.38614661328972        3.87438726957429     
   5.14916226083343       0.322399218273274        3.98738407766044     
   2.75808043728886        3.91707284921197        6.37234504483083     
   3.09937450376082        2.04951987764936       0.339057884001823     
   1.42888932506809        4.18324085325476       0.931794169422579     
   7.35201675118777        4.43189668107471        6.27477107844069     
   7.51635708811850        2.24727253256432      -2.988340619725818E-002
   5.21061475952193        3.87021208210602       4.656792886881748E-002
   3.70524775377140       0.205930871746809        6.36941764365980     
   3.45636778006193        6.17435735228793       0.336851185524001     
   1.28923570969882       2.782669277035844E-002  0.190949704348825     
   6.78652753912815        7.81630808878970        6.08908666598208     
   6.94625715195837        6.29440023257019       0.540548235910700     
   5.25884816869577       0.511399161184251       0.558400756106115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.891187551009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.108319103136136      -0.515041752581008      -0.599216298066866     
  0.387750592289117       0.542804344538476      -0.631784672167750     
  -1.41625314060410       -1.72768991328885      -0.231404150676813     
  0.894968225864881      -0.248629984245986        2.55256003024868     
  -1.19036933397722      -0.254271559125599       -1.87019310521842     
 -0.346067682529320       0.376543669404845       0.530086668900887     
 -0.275228521213245      -0.956832433730069       0.702713884805455     
  -1.84378268001461       -1.44566361033292       0.676297308925910     
 -0.431473857285031       0.406686336532387      -0.176715725963052     
 -0.436869553683607       0.172512605749735        1.31370317134274     
 -0.269494905965350       0.219566098292934      -0.929503861290580     
   1.15811104834744        2.20089359686161        1.48350092445368     
  0.327379274731249       0.328397589744917      -0.741297470323887     
  0.990936200230302      -0.796739715150776      -0.304105416627742     
 -0.136349971787910       0.628040224481090      -0.770554923580228     
 -0.522044049763264       0.103265663152404       0.161446855864778     
  -1.18325829432300       -1.17955198784002      -0.322960927578710     
  0.632614492790918       0.310425570358548       -1.25689056762143     
 -8.786476550078426E-002  -1.01014780659621      -0.782595181647854     
  0.770406063533844       0.917563201146514       -1.36960365839414     
 -9.774556551162317E-002 -0.941238669901849      -0.964454696499065     
  -2.76512534577311       0.954504210712371        1.53059050805415     
   1.76001346285871        2.13873462339283       0.190361179865649     
   1.14329524726364       0.257286645273496        1.08855183184272     
  0.859382040521481       0.266120648056380      -0.442435179652001     
 -0.171024651661212       0.485919405022087       -1.23182910835219     
  0.259353959602525       -3.52846374902223       0.248205838459819     
 -0.465639875944982       0.598879704905151      -0.463565257167988     
   1.40655094760072       0.748532956787879       0.434329158063794     
 -1.345197598136984E-002  0.900211365165240        1.19402990330259     
 -0.596461868579673       0.761332607876377       0.382760857275446     
  0.303232731739981       0.601173747126808      -0.164389352629128     
 -0.703115754804178       8.413569273370097E-002 -0.470605796865164     
 -2.012413858318149E-003  0.245080398385012       2.207484219215137E-002
 -0.495955895109918      -0.213267718268856      -0.390544711197166     
  0.185202664897905       -1.23099141230453       8.022451614865093E-003
  0.611061391125086      -0.730958732859249      -0.441733716356434     
   1.22521385821738        1.67984767588771        1.33986852678014     
 -9.262120101409962E-002  -1.00170547382933       0.285554287189732     
  0.498205517829974      -0.154671351593958       0.431702377589373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.52292528890265       -24.5826392377093       -49.9525800486157     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.6014550589493       -9.39166172460751        34.8238565058304     
**************************************************
     Configuration num.    627
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.444244430232836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92234548026590       2.462134557303769E-002 -0.146615849560503     
  4.971602735485037E-002   7.88227092438392       4.557636307425256E-004
 -4.039108946221470E-002 -4.399285314200015E-002   7.77445681564389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.08356482575314        2.16312628555253       0.703233666655908     
   6.91671632241031        1.96931429631549       0.188379644533523     
   2.82427349240183        6.03079431402584       0.196631818926315     
   2.72936985423746        1.92324123321755        4.28079496103059     
   6.82837066168750        5.89804459198536       0.189719168703457     
   6.94537269508589        1.69144000271187        4.30589107136481     
   2.86304918186407        5.95874830676933        4.10254892037224     
   6.85321123909550        5.72719674167107        4.03104556223919     
   5.08603587493504        3.85836638606915        2.13854443228602     
  0.899677994226877        3.77245496456791        2.43305601781076     
   4.93125160885998        7.66482125667114        2.17756430118280     
  0.962630369022009        7.79426536132223        2.25164718006683     
   4.74473583918474        3.81097920934428        5.98643329546624     
  0.709158993023543        3.87333650624388        6.19881175420394     
   4.78969397750691        7.84695801493240        6.15682901248404     
  0.931373536843728        7.81823014142544        6.35136305187106     
   4.80380577500534        4.20240288364605       0.265359957735057     
   5.21319493384631        2.05880538710263        1.51505409751584     
   2.79133133353432        3.68232219804954        2.69175832026088     
   1.19773466602211        3.56451992189136       0.368372665231653     
  0.778981756694202        1.79952971693156        2.65463319524965     
   7.00392227446293        4.29543646184226        1.83391241394645     
   4.63726136735399        7.31448057985445       0.310077732007951     
   4.64495998668500        5.81589759517495        2.72571602121550     
   3.01737861218384       0.152837765490948        2.43627818231560     
   1.05775700526801       0.314473247229065       0.401366902633106     
   1.25677618256424        5.83556294374933        2.16396863066452     
   6.85689855891026        7.56263050261586        2.00025424742930     
   5.25478729295594        3.29948235574024        4.02950014396015     
   4.77242892013576        1.77631880314459        6.57031113697785     
   2.94583545418069        4.17451149943194        6.18948004396740     
  0.833183450144684        3.85151902962949        4.37164833279452     
  0.991384005679594        1.87475274435212        6.10230150634963     
   6.72248635207311        3.72580032029776        6.12897061096307     
   4.95120806790582       0.287666727704694        4.10566091131574     
   5.14193591669496        5.89956202308347        5.82121976798822     
   2.80789366492180        7.63470827665588        6.01236564474876     
  0.606768972325951        7.32084689170614        4.29685516070412     
  0.651827186990795        5.65799740985300        6.73925176235725     
   6.80415619715371       7.294373929654910E-002   6.18712524334217     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.601417993785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.27156356350964      -0.510726390658765       -2.01026852948718     
   1.31947500364050       0.192496291394877      -0.667902263138042     
 -0.489499766300782       -1.91401033835144       0.376516808916834     
  0.691750392956120      -0.466349906065784       0.929942474272610     
 -0.946014575094436       0.217744096902404      -0.791632278314429     
 -0.495912044017184      -0.333042453387314      -0.182728972796188     
 -0.299946073305704      -0.385402073086535       0.520193923476747     
 -0.562085900498589       0.161165319201100       0.661303906615198     
  -1.08616738783714        1.07112790811884       0.954633870483860     
  0.187722018397335        1.07783437820200       -1.41183781425451     
  0.447721237837966        1.46395874595292       0.922061787366218     
 -1.627545898170029E-002 -0.660451202714315       0.938248787502152     
   1.94848123810525       0.213872028233610       0.970222678184567     
   2.66649755989083       -1.21035974171268        1.70234058716286     
  0.777292022214332       -1.27281729002291      -0.744016306635433     
 -0.974447220437004      -0.691751646599855       -1.00641021149933     
 -0.685678789680772       0.731204399478193       0.422530019372774     
 -0.190675256812448       -1.50110581853254        2.24404142551515     
   1.37565203551507      -0.491139270433665      -0.715374688394852     
 -0.755208840376793      -0.137228278296717       0.873278094958991     
 -0.256272435956514       0.109776887875297       0.300222362623773     
 -0.428763621265449      -0.959638707900051        1.20462423130185     
   1.02055825719751        1.18000146252349      -0.126499460579761     
   1.10950198537585       -1.06524785430261      -0.743712398506752     
  -1.75808179901127       0.445220966362071      -3.485122091494280E-002
  0.189689183081099      -0.445589303668256       0.344421711919464     
 -3.197080118942157E-002  0.409590429391901      -0.200162981873135     
  0.120930583301447      -0.188205512992500      -3.716648253707548E-003
  -1.10180116544349        1.02301968161210      -0.179050633504212     
 -0.688624908526524        1.17368035961503      -0.659121434363432     
 -0.652940861868631      -0.261275743009195       -1.38999117869727     
 -0.873687955882448       0.876753433837116       -1.03104497797867     
 -7.481446646419609E-003  3.016491535922672E-002 -0.996476498257336     
 -0.132431743349682      -0.604571857897367       0.414221678776144     
  0.274577426635197       0.126741751297514       0.331176886349399     
 -0.395202388229253      -0.322738195248185      -0.613578247095460     
  0.126711403028869      -0.284927563656004      -0.222814186545219     
   1.02165132124358        1.00058007850260       4.152521197514416E-002
  0.416000640350916        1.92214496324439       -1.07686953299552     
  0.396423359437323       0.271763243002008       0.663553087951534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.29173497599746       -11.1906736616544       -11.0425056798300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.47295659687560        1.65907800526978        5.11076489419910     
**************************************************
     Configuration num.    628
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.444244430232836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77479699282674       0.125187174649744       8.305247554840865E-002
  4.862966978642696E-002   7.95259010565783       0.296968052434838     
 -4.027504733570448E-002 -4.386646327993035E-002   7.75212108476998     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49882524418074        3.42748151717965        1.21876531408116     
   6.61644503044038        3.64256959580555        1.44869470682963     
   2.66988572708053        7.48307403500221        1.56185289502162     
   2.47518596581213        3.47463679276005        4.93331527393877     
   6.51984594652132        7.62367423327439        1.77564074213787     
   6.15446444378682        3.67149808862966        5.51667290290357     
   2.58868074859661        7.27971966047586        5.29940412901274     
   6.49841132666434        7.86986840996774        5.39470736166645     
   4.61925924618113        5.52181968254432        3.41399416968686     
  0.551703145814293        5.41945836594940        3.52989464426034     
   4.50344489554863        1.72487849948721        3.25447547874342     
  0.616399067607051        1.41628646595493        3.31441147943206     
   4.43793664291993        5.58989005436258        7.34185369127510     
  0.794349365505822        5.36496159847142        7.21655386030643     
   4.47396721855649        1.67378360246370        7.13960748828051     
  0.458204086344809        1.58093558123610        7.09855700411213     
   4.76725908194076        5.89881784202260        1.53400142919727     
   4.20499218886556        3.69242723187166        3.07159862782011     
   2.51596191668123        5.37941868301739        3.11826054643276     
  0.214143458671955        5.74586946703958        1.38539631310359     
  0.814613618328866        3.39625159699138        3.10565277896791     
   6.48171988435335        5.46372918723718        3.72697421781138     
   4.08928663640157        1.47734887483918        1.18545645102192     
   4.57525057396499        7.78239550225926        3.43443244253257     
   2.59119417088356        1.37547544073773        3.63974096810934     
  0.816361292445053        1.10417129206548        1.24809079272324     
  0.509543376310689        7.41613131992494        3.74963524705126     
   6.55970247657988        1.66618798745129        3.02340829284763     
   4.17830114480307        5.45325863907942        5.43270569093982     
   4.74943734731186        3.71093450000015        7.59652581601725     
   2.40791112498848        5.46416201763799        7.73007850575073     
  0.880275540977054        5.03924893030513        5.49370896882602     
  0.145468823605881        3.48559169425328        7.32503974364952     
   6.12816000758416        6.01129389435333        6.90485926418017     
   4.71561493149633        1.76547957388906        5.25058432504613     
   4.06393933165647        7.62584391404351        7.20472174168445     
   2.44121320894483        2.12008989127721        6.93251653351472     
  0.275817971338431        1.91567927143509        5.17925140055015     
  0.655215722991590        7.26768188210257        6.91765871080698     
   6.33333131076831        1.48822117501808        7.45533250778566     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.942302954871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.202855550809095       0.163301880930351       0.585754796846680     
  -1.07067764986485       0.514679699910307        1.35002327160007     
 -0.108254987194243      -0.256622943552293      -0.282743095537840     
  0.284160453948876       -1.06419759530861       0.476980432635206     
 -2.276654683178754E-002  0.218482679207474       -1.42997867052542     
   1.62046892491544       0.985673092707220      -0.207022479620366     
 -0.228836326008874       0.525654660305763       0.554425511383408     
 -6.364675745109138E-002 -0.988568262790636        1.46930500536880     
  -2.01702205686761        1.01800483845154      -0.795988923943580     
  0.978798583433241      -0.258458653550801       -1.75131104208389     
 -0.142631388906562      -0.555495757168797      -0.770092863779904     
   1.00129354472536        1.45393362487862      -0.719656191488288     
 -0.363949041746253        1.22222160891572       0.369877165770351     
  -4.87437086765119        2.10651807821516        1.52360432709737     
  -2.33877292478932      -0.947382348218989       0.488418856190663     
   1.02456379408406       -1.25240701888231      -0.216720060858223     
  0.148401840671115      -0.121753789913800       0.506903427308772     
   1.25221542764877       -1.91342263338333       0.556891217570709     
 -0.501774762541128        1.83212113864599       0.646731808518448     
  0.258082810538723      -0.989183457482905       0.495769853490407     
 -0.337581948691950       0.472206371525094      -0.851030737631693     
 -0.322161511161038       2.717714636963279E-002  0.398997390930020     
  0.231071879448151       0.568907743344690        2.01575583295362     
  0.690546899212876       -1.81835234625700        1.04310981007741     
 -0.987355366455324      -9.527735249995212E-002 -0.361612787987607     
  0.193210931382996       0.600740064215481       0.194157974404739     
  0.281723902869864      -0.349341611057897       7.145818215598543E-002
  -1.63126176291655       0.297184680081594       1.530398509641838E-002
 -0.414725723016303      -0.892900606447858       -1.47302160109176     
 -2.248627291923929E-002 -0.950707197756803      -0.670843944245716     
   4.19591377595231      -0.545496127304088       0.425857331509597     
 -0.202864894242250       0.362224412690155       -2.72003160542598     
  0.178322175693766       1.191655703417228E-002  0.475008625325008     
   1.52996329642418      -0.880218688897433       0.113650816390049     
  0.602476685152434       0.756834149163792       -1.21191313481544     
 -0.206772288503120       0.515559521441632      -2.976559243318818E-002
 -0.114421047384015      -0.439986215846262      -8.655641741222506E-002
 -0.347931891639555      -0.528766803834943       0.438894336799166     
  0.771749429590387        1.70469552486622      -0.518412447077086     
  0.863967872713348      -0.477644801811358      -0.141409166202589     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.60874709937762       -24.2860122326231       -3.36324169176508     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.7420244446794       -18.3810376484843       -7.40769821041103     
**************************************************
     Configuration num.    629
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.444244430232836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72759349584375      -5.866001418473434E-002  0.239575977750226     
  4.902118130743890E-002   7.75055534375527      -2.589593050397008E-002
 -4.180160004927699E-002 -4.552914210931785E-002   8.04595119202313     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.00122391800293        4.18618058901338        1.57948397982660     
   5.88268817503640        4.20027344437285        1.73095011676933     
   1.79224935401956       0.347758683876150        1.67465257234957     
   2.05385396851068        4.32410640526319        5.67786555886243     
   5.81061955292090       0.117898330847473        1.99130229967099     
   5.99003880750416        4.38605766965589        5.79079079476379     
   2.18935677645773       0.361063232473783        5.77877915201786     
   6.12702759921766       0.682796620976305        5.97516224588721     
   3.72129520405481        6.25358606702148        3.79688530017960     
   7.73331892268045        6.19859119594484        3.87297621008346     
   3.91939245781753        2.27891986649884        3.77358173830212     
  2.631100084435870E-002   2.35313067444967        3.74986653898134     
   3.85877415991733        6.18806757950221        7.96909901472281     
  0.213952666069960        6.19289928380918        7.60304512923289     
   4.04500231956698        2.18906911410432        7.74230613378561     
  6.743683003292411E-002   2.31541824998743        7.81358899732094     
   3.74883341521917        6.40971796928047        1.78963336568215     
   3.36119994353837        4.35143803841338        3.53831411686875     
   1.80462790552162        6.80973616039089        3.84546631014126     
  0.508493275442674        6.26211493418845        1.76255263474907     
  0.214976127248044        4.20861859291405        3.94039608812612     
   5.89311062747083        5.84083343687824        3.58184010945294     
   4.49781894243349        2.33796742572233        1.76482075288571     
   4.16334333383312       0.302515040477949        3.81230696231692     
   1.96765003234694        2.06195257888342        3.47501056416725     
   7.70242900264777        2.31526822549045        2.03892454630646     
   7.33396104005743       0.300383331922603        4.07476605307224     
   5.73342448051693        2.56189357208067        4.65955418313736     
   3.53563911952821        6.08973857137539        5.69622365536821     
   3.59385730317576        4.20074299259413        7.85616717046942     
   2.05235820650415        6.49041860971543        7.51739115429602     
  0.196660727134492        6.58848315470766        5.83899146638347     
  0.353446058371393        4.36031251575432        7.65466861048649     
   5.74861490248066        5.84715101133559        8.14770810272960     
   3.53348783951607        2.30378865444527        5.68285232249889     
   4.09706990276346       0.339623713758072        7.71605446195997     
   1.99175130665121        2.11892823522460        7.99598931079353     
  0.378086594143560        2.26180128523966        5.80518834428361     
   7.36911295300078       0.338964817959500        8.20636141807371     
   5.96688177491827        2.59891014009749        7.54019289432836     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.124514656789     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.471762546871207E-002 -0.299672580648262       0.433575489513070     
 -0.165579084461122      -0.144226902019840       0.186543169375655     
  0.812842316629804       0.782541970898017       0.414403592042096     
 -0.344028056172367       -1.33975534852599       0.362392385784841     
 -0.281882197202537       0.745633381335078      -0.377840865542553     
 -0.193956538363854        1.11424859988008        1.12897553788296     
 -0.699183403179894        1.05089314161398      -0.197845675758921     
 -0.508638053478069       -1.30651511041707       0.837482227902397     
  0.797742684292306      -0.374579772416467       -1.04331335726685     
   1.50682543836565      -0.290318670456893        1.35096608074420     
  -1.08347842831616       0.373628547187645       0.319869783641428     
   1.06002344671541      -0.714764632814761       0.732929368692506     
  0.213458374635339      -0.219399554696502       -2.05090885005638     
  -1.63714163444810        1.30016811423750        1.67988097859848     
  -1.22315386532674        1.66502993821981       0.530350792131877     
  0.856756824900473       0.298596233739015       -1.13185864138828     
 -0.310919401330644      -5.078008821660061E-003  0.620865105925894     
  0.758927649531112      -0.535557699724769       0.615908030107410     
  0.735190207069190      -0.966529014489693      -0.136086061542871     
  -1.37545151159025       -1.17930996821917       -1.32426080336152     
  0.153570664421442        1.36088820449888      -0.119872594542667     
 -0.928592741973252      -0.374587928827519       0.196453377327104     
 -0.326429244562287      -0.455801206989040       0.582118385140503     
  0.565697950573636        1.22795889123385       0.509218185661364     
  0.270669383086561      -7.822863892170467E-002 -0.643618045373041     
 -0.817289305424960       0.610277486540970      -0.484402372957726     
 -0.430490729735085        1.43939113634458       -1.68192807851650     
  0.710797523392110      -0.328002291567048       -2.98348557898189     
   2.35994885863617      -0.393525500834252      -0.499904003938913     
  0.438608332992530      -0.244054583174698       0.314137358003021     
 -9.551371486581635E-002 -5.528887793799933E-002   1.43364607021512     
  -1.54803972631055       -1.18365043882635       -1.18194320201503     
 -0.103632338829347       -1.13895893392744       0.110342928011998     
  0.730202550531601      -5.375802196377185E-002 -0.446306595955333     
  0.160692360710404       0.591979883330453       0.874716199438525     
  0.547882036818576      -4.163950573517663E-002  0.338588519112229     
 -2.080660528761425E-002 -0.593784450011254       0.651410573114238     
 -0.208139820296084      -0.323704883998801      -0.284857069437587     
  0.389256914340231      -3.363125241260299E-002  6.134659058856343E-002
 -0.821614495263233       0.113360048954071       0.302399518027158     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.3547860432643        21.3637875344338       -8.45213443825708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.1890182129237        9.98714087393088       -24.7212519912157     
**************************************************
     Configuration num.    630
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.444244430232836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85046386729446       0.104285110341529      -0.131801993451760     
  4.961274205633361E-002   7.77843644353278      -0.106462646864775     
 -4.166063251546962E-002 -4.537560418558463E-002   8.01881783120913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.96101243669833        4.39513795113908        1.71728008891248     
   5.95914474567801        4.42910404664023        1.34307875514352     
   2.04203359684634       0.323897684839426        1.62132608221603     
   1.94110539311332        4.55114391267766        5.55672897119538     
   5.79434947008726       0.569156105824498        1.42630676710556     
   5.82199014729466        4.26608008269176        5.14851837113387     
   2.20183422295438       0.669294772661225        5.67757691650952     
   5.98126885687954       0.347870421630846        5.52883294061811     
   3.94983713530512        6.44135003686319        3.46459956193869     
  0.154304747472104        6.22231404036259        3.49104099118271     
   3.95020593923406        2.29380017523692        3.46776549069853     
  5.985558058204202E-002   2.38652993809863        3.43068850207878     
   3.88654855818412        6.30638958196491        7.41824143326556     
  0.118463373323620        6.24518247449012        7.30099513540071     
   4.00683108282857        2.50617445161540        7.49101991873520     
   7.80823016270274        2.54315225714380        7.21068951449660     
   3.98104192674333        6.79062418835941        1.45293029809375     
   4.36228573648843        4.24605602060312        2.99947708978783     
   2.12842631033392        6.12410751084533        3.58619281752477     
  0.732593070509037        5.93920950713184        1.30417559420565     
   7.59248959512686        4.27592328801517        3.61560920793200     
   5.96674926044629        6.58491776409982        3.26576691833492     
   3.99691289043528        2.15125558185017        1.32910490455154     
   3.73326354654931       0.439112299285779        3.91897279608497     
   1.94701094169431        2.45408854685414        3.33061639225395     
  9.885217185525356E-002   2.78889376101024        1.29241061352010     
  0.267762722349732       0.238593853632293        3.23203660812393     
   5.84787925081134        2.11268992958556        3.59946360034011     
   4.17028706466702        5.97257673904274        5.46511380338102     
   3.74776588345663        4.50676775698972        7.88712368011005     
   2.02353655806953        6.65320805641165        7.17007443012104     
   7.77722458019958        6.52528302571255        5.25371888112885     
  0.258558921006947        4.33038540365438        7.20048086584120     
   5.95239228247457        5.99127816980210        7.45492899288713     
   4.01342239642710        2.84480322896877        5.41206059078669     
   4.14869719107466       0.457003920774271        7.14680185852590     
   1.99464496056614        2.11814775472873        7.47948478807394     
 -1.028984981888137E-002   2.08629763318128        5.36782674915264     
   7.39279667614750       0.422501636687318        7.49041895671091     
   5.92755299208237        2.78891699341792        7.38524628050161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.162382578950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.87436041443564       -3.58825526705472       -1.10446014410608     
  5.939355536938622E-002  0.508009152947465      -0.827924204839559     
 -0.745199611713369        1.26485364546951      -0.838527853486366     
  0.712319928850237      -0.845472023927389       8.946107427569751E-002
  0.827540614644319      -0.423484601979345      -8.111379156310145E-002
  0.314980719177545       0.443527037037348        1.06313509073220     
  -1.18262437074943      -0.191389795092812      -0.486773274100587     
 -0.219094658504696       0.459578884791254      -0.601925887127444     
   2.85058703498802       -2.83696739176036      -0.352649363417376     
 -0.951024759361029       0.343991249115805      -0.267740036017579     
  0.268546331377452        1.27919598833236      -0.754274241658947     
 -0.497019582140945       -2.10304094073929       0.478692098347363     
   1.95419438267668       0.182045192337859      -0.132636074609046     
  -1.45245363704469       7.208475743741240E-002   1.57293463402689     
 -0.436676109183445      -9.541586493346026E-002 -0.794914111904481     
  0.504308567271259      -0.712913011747261        1.37443021080078     
 -0.324848292309742      -0.212071609705544       0.418817374383477     
  -1.03623252432324       0.563881117750202       0.858104671498255     
  -1.38717666723104      -0.936915398852207       0.322210136993660     
  -3.30046051954834        3.00268045338799       3.076752194386638E-002
   1.06324255242853        1.87353532012550      -0.921543469876271     
  7.137640010620576E-002 -4.209048443893454E-003 -0.346911625909790     
  0.217509353094694      -0.704878556563076        1.36276276927894     
 -0.104107484141680        1.63145070517946       2.897001775545609E-002
  0.837835364460565       0.316241353014257       0.412476967169651     
 -0.655952894453038      -0.463033149418980        1.27484540767937     
 -6.778486287957779E-002   1.46344505134235      -0.554694209282086     
  0.727374837208581      -0.168895516510813       -1.05297808361047     
 -0.825862448790246       0.244987085462595       -1.22800428036978     
 -0.776268313238763       -1.12435900989319       8.698559881840365E-002
  9.612815034323727E-002 -0.354196209379070      -0.443351893825425     
  0.540618282682648      -0.612379565089583       0.217454683968775     
  0.956711952687275       0.484922023086138       -1.03220114698837     
 -0.287722485171278       0.472450392384684       0.656980302254381     
  -1.53571120255807      -0.618676869721836       0.650423120662794     
  0.659904744503614       0.441208300574529      -2.098031457765957E-002
 -0.257594876240856       0.499999590658796      -0.274693946548994     
  0.497492627109664      -0.254429070180378       0.964972943075833     
  0.525021915398214       0.893279533540658       0.617906278223214     
 -0.522652496027665      -0.194982661713005      -0.375059425196226     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0965170020174        14.1893614760347       -52.5540628789739     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.4102067612693        16.0253331479529        4.41637613136315     
**************************************************
     Configuration num.    631
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.444244430232836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72867076483031       0.137509940937397       0.272027205710990     
  4.849970210913524E-002   7.88023175074451       0.233700115335063     
 -4.147944206110679E-002 -4.517825657343914E-002   7.98394238271832     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.56522934873581        4.88701679701961        1.33880590620799     
   6.42257790670839        5.05636882442386        1.41320576021774     
   2.71388641781505       0.918808213930609        1.31581213814335     
   2.38418447210036        4.85237987084653        5.36369794842309     
   6.32289065058555        1.14992608364705        1.30722215134242     
   6.52716148186264        5.26352696818754        5.41915592092670     
   2.58769870418622       0.838156200674139        5.11908277963169     
   6.51127383658691        1.15782562131929        5.45047877347204     
   4.36105612996212        6.79770930155406        3.34610934764243     
  0.575300317177549        6.83460519493201        3.28872161551577     
   4.34861928633712        3.01784030076198        3.27692387475897     
  0.454017744547238        2.82581660485867        3.12520716666468     
   4.40965059022931        6.96555142166957        7.49979197540158     
  0.621475489963685        6.82827643567636        7.35583337648901     
   4.33582403505064        2.96655300952787        7.20093633394035     
  0.702024367037278        2.91664328915032        7.24669013132025     
   4.20853671157935        7.02966642138246        1.45001473424443     
   4.11456269079463        4.92869690627661        3.14763778496725     
   2.39026908534993        6.90663145852827        3.60869673761767     
  0.938924482224121        6.33579948256738        1.48179970493205     
  0.733300359873766        4.73500569869688        3.65657066332074     
   6.46520150366097        6.58338841595470        3.11101415029471     
   4.45084003947737        2.99664386286576        1.36880653667126     
   4.46639255272388        1.02103696358264        3.12455570342673     
   2.50543192819321        2.76255747423873        3.15639050942347     
  0.198386085527988        3.14843849951802        1.37651115831678     
  0.391358330778051       0.816106318908036        2.80975580375573     
   6.36548138083131        3.33060081013434        3.58460147971488     
   4.76979115799404        6.98454132264623        5.34750367121126     
   4.84245805572192        5.00733350681596        7.25729925591493     
   2.58416484970672        6.55365738188323        7.11321750714883     
  0.297783670936728        6.86579064585956        5.33344936934643     
  0.237115135758206        4.69264580459674        7.00218658806695     
   6.35734070724638        7.11073707953223        7.68797979684704     
   4.21994331368769        2.49336915125582        5.41125249283177     
   3.95988071566107       0.974623529938407        7.17862618889182     
   2.52207127262480        3.31700103020054        7.62175048907008     
  0.644593643444384        2.43370146015855        5.00656469914259     
   1.12887720580478       0.970483487828740        7.37379973235453     
   6.29191981896510        2.21607495130912        7.31524925414051     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.854727482736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.443099994148620      -0.407718775608849       0.862626737970602     
 -0.548798784040818      -0.213587367686948      -0.242183443892112     
  -1.40146870708626        1.19852985268635       0.153445269908810     
  0.571339086788190      -0.124474669046754       -1.03423797050154     
 -7.032348587917477E-002 -0.301395102183658        1.20186133009977     
  -1.71918057780149      -0.786114637971097      -0.648055136874801     
 -6.965012450413245E-002 -0.210671033534758       0.130903440429643     
 -0.941754060578763       -1.07664990115397       -1.82714602743252     
   1.12419711681743       0.897571055729620        1.30277096449677     
 -0.618654066289526       -1.01944977674639       6.162393861061736E-002
  0.851480624738773      -0.666445604152458       0.793388746684174     
   1.43423216717010       0.144432549477541        2.42667821663138     
  0.691487175492513      -0.668108890545552       -2.05217286935930     
  9.473640774240431E-002 -0.282340555373220       0.189741700528941     
   1.23344234378308       -1.04378492244417        1.32000759302318     
  -1.18678200199689       -2.51545544690978      -0.252069872646529     
  0.357378075397369      -0.662303646165516      -0.379783436128630     
  0.292109705707708       8.711857714455684E-003   1.35575950704202     
   1.59754327354595       0.487615755458008       0.858774784022095     
  -1.21071450583261        1.40681463232543       -2.53801939514482     
  0.437798961031258       0.868063807858915      -4.103182996373879E-003
  -1.01922614880049       0.672636175840788       0.485869791405223     
   1.05530692005843      -7.571568098302846E-002  -1.21393539681882     
  0.605116985431726      -0.613719638690072      -6.048676278980978E-002
 -0.877189548406464      -0.281131451871219      -0.441940325301955     
  0.802526335446855      -9.620936772392874E-002  -3.54526196280172     
 -0.360164303669874       0.689000973942014      -0.585566407580527     
  -1.70975951100895      -0.632913686912642       0.414474667377892     
 -0.426504139662111      -0.125153233688856      -0.380912189980942     
 -0.366012198565957      -0.846458924034474       0.506352937448521     
  -1.34848439250783      -0.460850584109200       1.146689747807903E-002
   1.01098050760938       0.909810919487169       0.509381783517240     
  0.550979946908832       0.883252458378838       0.164857176390994     
   1.11057423083889       0.791413440723214       0.994049329272981     
  0.207057055150233        2.35597968781618       -1.33552995329434     
  0.310948361231355      -0.873607454365148        1.04814116783589     
 -0.627489431945868       0.154199576727621       -1.32445291177785     
  0.643168229444231       0.235432725120376        2.12933419942993     
  -1.09184603456635      -0.136046074602462       0.175388825715957     
  0.168486561697117        2.43285061596810       0.765396258274068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.62236296479291       -13.4418545119547       -3.40625856061347     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.0452508594765       -8.31276530979031       -18.6742409331168     
**************************************************
     Configuration num.    632
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.481793614089473E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79191515356992      -0.214672192300883      -7.353907531423570E-002
  5.041277613521915E-002   8.03091805581666       4.713727792609735E-002
 -4.161262836405424E-002 -4.532331939645178E-002   8.00957801610700     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.97211476292896        6.04753099228782       0.223615397296726     
   7.12699696709698        6.24610430744853       0.537502560746680     
   3.21981978553220        2.18794271530088       0.414606053595029     
   3.14179883399525        5.82334954607574        4.55461973492246     
   7.15427991722826        2.15914618986270       0.390646259868750     
   7.05906886010889        5.98312519868642        4.73846768307856     
   2.93802025617117        1.87278932582805        4.22915170260629     
   6.74684488488067        1.81308645167564        4.26433437213727     
   4.96789815555872       5.509257966862616E-002   2.43521903612930     
   1.18734356611855        7.96325756464086        2.52338050876111     
   5.13773123208885        4.11444444920848        2.37510174103291     
   1.14181252913621        4.05357246812304        2.47711248624644     
   4.88833762256113      -3.423554159003642E-002   6.40667722198817     
   1.10255831763253       2.596309465535816E-002   6.30922010615570     
   5.02752058178619        4.01127302386421        6.43206814381940     
   1.06252362385887        4.02042452204098        6.39678336715956     
   4.55794154030439       0.172981904363538       0.397121534303743     
   5.71898103555009        5.80625298723785        2.27074973466548     
   3.12674348684167        7.85145542581443        2.64828458356197     
   1.35244359730232        7.89605585684048       0.369109908824304     
   1.10966863042462        6.05223101759331        2.73408039374797     
   6.91951914829888       0.509023995581448        1.92763071416866     
   5.08800917729769        3.74015058448249       0.347942169400411     
   4.59936716182071        2.12251028861102        2.70550579835693     
   3.25144278695373        4.42074018291591        2.11947171567261     
  0.994426231768013        4.41151255369589       0.473183720922888     
   1.39724601658092        2.03936267031050        2.06443517090424     
   7.07172632873348        3.42953180238005        2.60780890411173     
   5.38079367266494        7.53076861471112        4.26531307184983     
   5.11743496684723        5.98113291202340        6.65521092445841     
   3.12934287067895        7.83410180631429        5.90373149508781     
  0.871315937731993       0.400518503560433        4.36138625985972     
   1.19808088183814        6.01839531987048        6.17436294404344     
   7.00006633129672      -7.535919933660165E-002   6.56428215643855     
   4.81142486231388        4.40265971423251        4.62569367778699     
   4.97796227365062        1.79903591996699        5.73694576380644     
   3.08567653391929        4.07598902563845        6.54456125352477     
   1.30131198378673        3.68767311557239        4.37991750485224     
   1.18415382793949        1.93619319928258        6.58363225248701     
   6.89002231228291        3.92217653903530        6.53844450425125     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.371935762625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.658562944890630       0.192890285855265       0.672500747165570     
 -0.319643240341004      -0.204954780165966       -1.07298173838070     
 -0.745472520587149      -0.218277938054410       0.207701770543611     
 -0.576199890609970       0.766083267872198       -1.09042584728479     
  0.361059802086368       8.473009809430097E-002 -0.655861440380461     
 -0.851015688209164      -0.563597352458029      -0.820358106388477     
 -0.624140143924750      -1.841068508313728E-002   1.04696829984233     
   1.08482240941567      -2.465477153253303E-002  0.279473505522774     
  0.714061512559049      -0.605286168820665       -1.10994062963166     
  0.811489546963507        1.57383458537142      -0.892911126574296     
  -1.09146396054148       -1.44952485244491      -1.887194250397248E-002
  0.658354624008388       0.309721589076165      -0.456048812444265     
  0.824234934965080      -0.498656297239218       -1.22181647729743     
  0.301104115246307       0.717689652824274       0.984076867087167     
 -5.499009253786256E-002 -0.177066622220313       0.357330921716593     
  0.298060107383690      -0.768002366505881       0.295222748238174     
  0.193217375993619       0.289528227630719      -0.252322732970507     
 -4.021555087613844E-002   1.54116543127639       5.452079560395096E-002
 -0.489522345043548      -0.503913743893400       0.344026795379009     
  0.416564348005857       -1.01997335443877       0.421500628207421     
  -1.17341840718031       0.140342643178521       0.427270359767217     
 -0.626018431786725       -1.97757449966716        1.27972782459767     
  0.403084770937759      -0.812447782211509       0.235655060663926     
   1.08153106007904      -0.545596166517215      -0.572120633108379     
 -0.426955790485817      -0.176829059385273       0.486966037766155     
  4.056753739573970E-002 -6.916280624253433E-002 -0.126889333144234     
  0.625416146460967       0.602153888515420       0.134871616246311     
  -1.00998804721044       0.674279318267532      -0.449274285869493     
 -0.246709828621958        1.25790182642644       0.267612415272136     
 -2.137868524185915E-002  0.972030861936946       0.741203385899223     
 -0.501154454167321       0.411927223877196       0.722946202732528     
 -0.727073591321493      -0.542866160381664      -0.497430259805560     
 -2.603486130119678E-002  5.812531870041400E-002  0.161655746630037     
 -0.842839816812806      -0.395155511737511       8.349038624890606E-002
   1.78784554221836      -0.864507604667641       -1.55829871806541     
 -0.454196363539598       0.270025465962770        1.46444287944989     
 -0.888860808440321      -3.755793678526791E-002  0.439425203800048     
  5.081839351057903E-002  0.377784515885345       0.659547795311081     
  0.323588092774024        1.31938216786771       0.621127455950202     
   1.16479284670733      -8.712532155983325E-002  -1.59930859438632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.8507268900877       -64.0736079755171       -53.1127036056601     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9408700073358        2.37941243098109      -0.322772173172443     
**************************************************
     Configuration num.    633
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.481793614089473E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05768215513148      -0.167553762384434       0.321970006096148     
  4.961798727031267E-002   7.83330986394107      -4.039721831220917E-002
 -4.082086180925160E-002 -4.446094924909945E-002   7.85717918329308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.27751334141771        6.23479009828498       0.477281790226255     
   7.06189395332396        5.97021551329087        8.05322923003270     
   3.03446834764509        2.37664647634409       0.491941217155227     
   2.89865407947000        6.06503792572889        4.25661047757483     
   6.87791151805437        2.11103759479670       0.476742868496021     
   7.15787425392066        5.79016036230459        4.29282196003291     
   3.15594366827263        2.20316033312683        4.06187420570544     
   7.47201782679192        1.70895137786687        4.42902910209884     
   5.39663402847647       5.115687879972725E-002   2.30218207910817     
   1.09066890472355       0.123585852249193        2.10687910098229     
   5.20291604601338        4.01561440911740        2.29206054471899     
  0.973779690389173        4.15657375319860        2.11639231158366     
   5.02590594853951      -8.272771453244872E-002   6.12998962440779     
   1.17162159921654       0.229802766846165        6.09219992814415     
   5.06971022492309        3.79385190522579        6.05141474625101     
   1.10181248422524        4.07433854672250        6.08393807820198     
   4.77139188696537       0.286329656986853       0.372023572761670     
   5.58629832237894        5.80798478756910        2.16444478320562     
   3.52961020545692        7.71281463222850        2.43803949378503     
   1.18840498730151       0.187279160924951       0.242693426679413     
  0.876132480508099        5.99563545935345        2.39489333129096     
   7.27302586846126       0.423370246090387        2.25500528375893     
   5.34745550496800        3.56785588044110        7.96325229871495     
   4.72124473070539        2.01896253680722        2.22360997814361     
   3.23202570001032        4.26173210539906        1.83152358389555     
  0.491588902005527        4.12769038131778       0.243607085967698     
   1.45739852721720        2.03905368077917        2.12794566044034     
   7.07651017233774        3.62820178826285        2.88390323083816     
   5.42465101179240        7.50801542164627        4.15806192272884     
   5.25488547145363        5.78026377843796        6.46547589838044     
   3.06944288161953        7.53504728652597        5.97637794367489     
   1.00265599176993       0.207802672005568        4.00127660272359     
  0.719363284926591        6.04147351354406        5.91508090581871     
   7.07298847461373       0.310816164621988        6.58099578485082     
   4.62001660779699        4.35209320740825        4.24112951904217     
   4.94647004240595        2.03744012326317        5.90419846624284     
   2.93025690204115        4.36165819475609        6.36222799805292     
   1.28619216201380        3.97138872446590        4.09143763399816     
   1.28035212710873        2.06659960078242        6.15885853054422     
   7.11450155980367        3.85904637303649        5.84659968713784     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.733774416600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.269592619706087E-002  0.393984949928580       -1.21616954013348     
  0.570815117652630      -9.391803916936661E-002 -0.416990922020847     
  0.587877757440766       -1.38353464923063       -2.26296255988480     
  0.480516036444577       -1.05715204532342      -0.480585007708860     
   1.61258626772562      -0.861898993645799      -0.563497987967742     
 -0.600704190733885      -0.896235797294956       0.736824160473732     
 -5.028885632198912E-002 -0.252177534733922       0.171672463460250     
 -0.895727298434326        1.60720981747247       0.811502939985939     
  -2.39950819458129      -0.145849174515210       0.547227907095185     
  0.216581329645070       0.699931250048815      -0.550316697482105     
 -0.409507406650478      -0.843673835237858       0.361286820443261     
 -0.209047042071899       -1.61576599535609        1.05780792212480     
  0.574939636579218       0.856930149705088        1.03593674934630     
  -1.50394944012126       -1.37064047333012       0.764476961685550     
  0.113821574712039        3.38020609677635       0.348222232797877     
  -1.36999437444672       0.114954094630469      -0.286896164858348     
   1.11434353170696      -0.609630049778910      -0.962129771345445     
  0.455376789968406        1.00485972897083       -1.41698407306980     
  -2.29790406490442      -0.957958474386421       0.186348461727540     
  0.827471282856723       -1.10804699334824      -0.432373181094241     
  0.427096011252578       0.887925240404502       -1.12964460291255     
 -0.869765694927874      -0.362463181004777       6.089249011238359E-002
 -0.691956759670989        1.36765189438194        1.08600806053619     
   1.03517326971397        1.20423338352486        1.03971830844281     
 -0.629169706130871       0.495129425584781       0.516224781397164     
  0.760359310148696       0.235170342133520      -0.402108053118096     
 -8.918154914207597E-002  0.994263477423844       0.677415978808872     
 -3.478520469850189E-003 -5.659415782749591E-002 -0.661620580553455     
  0.708330164567246       0.653963353079525       0.707179240166962     
  0.273825854313605        1.29432464770420       0.192310230700807     
  0.336772577935310       0.694582283446060       0.291107227950275     
  0.381868570735256      -6.479712132361928E-002   1.50125855972314     
  0.407074979543445       0.624397588825237      -3.306256470268801E-002
 -6.372987046941041E-002 -0.625602878290937      -0.526426582957778     
  0.479418376018677       -1.11684880173271      -0.234612102566194     
 -0.837312503632210       -2.64172176767854       -1.00528104162672     
  0.265001084094657      -0.546779576401024       0.649554604623386     
  0.944811516545552      -0.240374272855217      -0.320236337105828     
  0.340933419979128        1.03051996599926      -0.155449260675690     
  4.948728251939401E-002 -0.759520364333477       0.343474940664070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.2841280981289       -35.7572976203575       -29.7926296151705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.27116210224606        17.5438758180384       -28.3828908409902     
**************************************************
     Configuration num.    634
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.481793614089473E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12079864028756      -0.339699320731542       3.061115370406409E-002
  4.936960920433184E-002   7.86827492265788       5.048549124569627E-002
 -4.040351436112618E-002 -4.400638599408004E-002   7.77684835377947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07945069000569        7.16852132688917        3.22598246425524     
   5.11714967706639        6.97273846029062        3.32306046758153     
   1.34260819657780        3.20691050343416        3.41551269716537     
  0.938546845927550        6.46070254693415        7.20521829897939     
   5.29196614247194        3.10425580822368        3.24344354249555     
   5.25519581595149        6.72948614990541        7.20542585921851     
  0.956432949879997        2.60785436408604        7.08099709422546     
   4.97278153386191        2.67814004617313        7.26324472210856     
   3.15693826201294       0.913117149758815        5.43807016830833     
   7.07454436080286       0.863738032710688        5.15148415834289     
   3.07412786049326        4.94845242192277        5.36949553908982     
   7.02643554583637        4.64393400879568        5.21423387781009     
   3.02883892337309       0.862191633611570        1.39929664721581     
   7.17119838731693       0.796900908762540        1.36519371830597     
   3.09211304420815        4.82318911390095        1.35853700480774     
   6.97388006886165        4.69675296910996        1.37238348154560     
   3.03959675536529       0.358889765546800        3.37311538249044     
   2.76845063839917        6.80958979937398        5.71011559312308     
  0.967561641345395        1.30765312859461        5.14553603658167     
   6.97850650921514        1.42405664596683        3.24873753863554     
   7.27049412583402        6.69139074573288        5.02941690389909     
   5.10666684123624       0.675710356081905        5.46019599160964     
   3.04455069843184        5.28337975289349        3.51217415894741     
   3.34542083383261        2.72804699500601        4.82372658692473     
   1.03167466707565        4.45004305484822        5.54843369122148     
   7.49815848224794        4.54645117348878        3.27780064040083     
   6.69089447848088        2.81733495029455        5.36130335085756     
   5.22438192258305        4.96255136723542        5.25149072334174     
   2.98608556201197        1.20400580264035        7.17323143528318     
   2.96128646831019        6.76945585976308        1.04349381532285     
   1.05856126312908        1.44086499608193        1.59716933518903     
   7.13062030948079       0.538462150314822        7.16899430210730     
   7.38599423030959        6.69579919923706        1.69998484453838     
   5.26583800415049       0.622255880897771        1.33152652583123     
   3.38060538948092        4.49322195929205        7.19485765364493     
   3.43479457570997        2.83339086564571        1.75813971039734     
   1.38028836909817        4.50568848086531        1.02225414426615     
   6.93416659725047        5.08688844394529        7.23756858854242     
   6.77301636463377        2.88878195059963        1.04929803903200     
   5.02543674802667        5.10468743152254        1.60295608927649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.718326288166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.462791566574316      -0.565188208206521        1.19593464963857     
  6.914933458196910E-002 -0.691847074504277       0.161259732005169     
 -0.260913360426601      -0.493839698316613      -0.642176263141785     
  0.578259356283801       0.458578530935642      -0.231940943734738     
 -0.591613474074073      -0.397529557871324       0.835438116166015     
 -0.692979127653471      -0.152907476890974       8.905707253045750E-002
 -0.308785381005954       0.739962164550983       0.977694203947777     
  0.302923427003359       0.540151396655615      -0.677482267143932     
 -0.906330893143261      -0.840848426365296       -3.65078550945723     
 -0.150594195948344       0.207777551428854       0.553401758238132     
  0.434759356003669      -0.895585052120861      -0.536572855686430     
   1.97876220382327        1.16547360126474       0.103432621384583     
  0.578747477758716       0.575636144375907       0.154824603913538     
  1.911668522920587E-002  0.796598375739276       0.299103057899414     
   2.02754751085178       0.373723357791670       0.224350878767396     
   1.24534284649226       0.793532779512158       0.354595486749429     
  0.816576656032102       0.807827663173385      -0.474357165082489     
  5.298126131363869E-002  0.255332617986683       0.195421190942339     
 -1.880802965160237E-002 -0.230845911167704      -0.655122088291971     
  0.549050382092204       -1.53478202330722       0.175462202158201     
  0.588423472304200       0.168964329121196      -0.383434212094394     
 -0.248211363026940      -0.619417356768850      -0.112755463079108     
 -0.756534386263925      -0.444205959203990       -1.15003704900988     
  9.982092287645181E-002  0.693957485132134       0.610016227363814     
  0.181847207032067        1.08803418269118       5.737738083463636E-002
 -0.510179368839279      -0.498204571395827      -0.358993867965531     
  0.495685485363198      -0.882998892863637       0.892787911698494     
  -1.99462894909373       0.953769046053880      -0.654437737131780     
 -0.250637969249475       0.356459447840761        2.37796325647451     
 -0.745094588051404       0.946344165483219      -6.331943511045486E-003
  0.143289038719639      -0.908460933791362      -0.366981497302949     
  0.662523002967160      -0.223066042584765       0.442056481209244     
  0.283831368551572       0.269937198037830      -0.391126152698244     
  -1.79336381815752      -0.317625447805092      -0.279841333098843     
  2.668599412281428E-003 -0.229267880694901       0.136509313995526     
 -0.130680537198812      -0.364534516481421      -0.232427531556381     
  -2.77607279953346       0.242908067192419       0.124678866533516     
  3.260393866111728E-002 -0.724559608883041       0.401362585315850     
  0.202788687877681      -0.344831854215920       7.786258811615523E-002
   1.24293579886160      -6.528439793981018E-002  0.380182603659835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.7504966276786       -53.9262537642089       -33.7766345693406     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.4311977681738        1.87751868470445        5.66283579281873     
**************************************************
     Configuration num.    635
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.481793614089473E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08115650666626      -0.333822709444246       7.497922337162027E-002
  4.954137450511488E-002   7.86586577439095       1.425033544344188E-002
 -4.020859120873149E-002 -4.379408110874735E-002   7.73932964233105     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.06446972368240        7.16515891592620        3.25883816361959     
   5.10707530790867        6.93427796627103        3.28129653419401     
   1.32511200841065        3.20739461093777        3.36397735238988     
  0.947282817370111        6.33261888340302        7.16550560278670     
   5.29727226515500        3.01789111337187        3.19991119274583     
   5.15145869955358        6.79055183331411        7.17155577179821     
  0.914859016653915        2.60280259375967        7.01211260172611     
   4.95588222777561        2.64947394930577        7.21327421384381     
   3.06577315571892       0.840555728925124        5.29720577093947     
   6.96776376336600       0.855586252123023        5.17732930262850     
   3.02210667569683        4.89567136246269        5.34075136449770     
   7.10957602779099        4.69145501097540        5.12760239715390     
   3.10436364106801       0.763145217379185        1.47551642232849     
   7.17595941269780       0.935341390627166        1.37214960751088     
   3.16202748599599        4.79822376712999        1.39598819572345     
   6.90844588768634        4.69783843367808        1.31709246376329     
   3.02085963567301       0.463362488953459        3.30600252245126     
   2.54847144692757        6.83897609762820        5.54803956356081     
   1.02339793276175        1.27219223279775        5.09169344856255     
   6.98095774950211        1.30552196562603        3.27861189412920     
   7.16303246155792        6.79377531476938        5.10976318405496     
   5.04605190108609       0.731112222022218        5.32876851410932     
   3.00996834841223        5.29500079227016        3.52363520641006     
   3.38726986000590        2.76078573748279        4.82484548642736     
   1.05519450009491        4.58572986232092        5.39844545561678     
   7.44104549173058        4.65841676335401        3.22216746625279     
   6.89031283837798        2.68785187050470        5.48136581406795     
   5.25613088221936        5.01473619493669        5.01939820578645     
   2.93139611844396        1.36308862418291        7.28686913997921     
   2.81386608657851        6.89544985612362       0.939551121213634     
   1.06105875152485        1.43746690600145        1.53278066542561     
   7.22758192007021       0.460684280812611        6.97852530868634     
   7.52669024860748        6.88345179125140        1.69377124688325     
   5.23193747099932       0.432737614404907        1.14761073989859     
   3.39962182655840        4.50167549256266        7.04117155963289     
   3.44010673438638        2.74747566744644        1.72165716418249     
   1.38991616881095        4.29190734619866       0.987095056670173     
   6.79001606768644        5.03343460883134        7.23103111467124     
   6.61481267766144        2.82807634831074        1.02425981058184     
   5.10031847699644        5.13350796948676        1.56457907417577     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.912612418833     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.897523692232638      -0.132760000502559       0.899776525010847     
  0.831159590249718      -0.479499879995449       0.751746319227737     
  0.142640915297043       -1.23093762457617      -0.767486555722649     
 -0.208120161857617        1.75981602539144       0.219786745742211     
 -0.951466363436480      -0.151552389561980        1.70392115732489     
  0.148090088733177      -0.687287114335017       -1.05986577029374     
  0.121862994219898      -0.271381010883667       0.718821497694448     
 -0.812287805218439       0.230921519086270       -1.65142136550448     
 -0.788673435140540        1.06819167653631      -0.315939256417019     
   1.27360555224184      -0.701847622126044      -0.258034346828260     
  0.534358956225115      -2.147407993430252E-002  -1.87003339194418     
  4.980535444373373E-002  0.547417292194387       0.997923191074509     
 -0.599914688912843        2.51529372927061       -2.04102041153649     
  0.239817935648069       -1.21464875140730      -0.163337959949268     
 -1.373437242153162E-002  6.756425585781525E-002 -0.551761294818156     
   1.66646782391577       0.433543738874096       0.680623325562163     
   1.06362021928618       7.003233775136584E-002  0.616803356029567     
   1.01286533662347       5.580551451863740E-003  0.498306832939712     
  0.429648522805481       3.267790006005104E-002  -1.18877965394348     
 -0.218338467123651      -0.350375940400723      -0.495343423006039     
  0.612805842390733       -1.48346391138258       -1.27021330174297     
 -0.846500206620246      -0.780898118740787       0.317109250729314     
 -0.377729470253411      -0.522264061555238       -2.59702574227884     
 -0.322599287884468       0.483814930745430       0.188803534747070     
 -0.147388570175248       0.282183453408425       0.370216367935192     
 -0.123039553921836       -1.00751633906723      -0.455571152919683     
 -0.297353447347634        1.89840487055259      -3.271724292012056E-002
  -1.23959702331110       0.213561839488132      -0.641354606611902     
  0.434905557817088      -0.939141806573692      -0.926829611354649     
  3.507734150951094E-002  -1.52531615738590       0.524927059930433     
 -0.280607431191643      -0.314512762463194       3.771735615634766E-002
 -0.193711016518527       0.190699035493255        2.97723502531576     
 -0.487584253413493       -1.10627670107659      -0.424691298171190     
 -0.815636385729677       0.651783117381239       0.828281794001278     
  6.875599688157030E-002  0.179816511611273        1.98163040965246     
   1.03821392180277       0.707264318634297       0.639247307917003     
 -0.956478769674395        1.62690400140248       0.561106931481082     
  0.494572700543271      -0.498547106926858      -0.222197180571101     
   1.02140297635487       0.340280093115590        1.03620746312992     
 -0.645617602158839       0.112188845029679       0.387437307278206     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.8606216389576       -31.0915737542527       -3.89735121631803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   28.7462467748850        9.20028639923055        1.80588041382842     
**************************************************
     Configuration num.    636
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.481793614089473E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02799661496261      -0.242598355094237       0.167818450201364     
  4.941650426662597E-002   7.84658434441958       1.488027597348079E-002
 -3.980590188980693E-002 -4.335548308365308E-002   7.66182020246658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02262525752116        7.13593395947448        3.35494410503004     
   5.19240890008089        6.83975270813438        3.28933391567670     
   1.32925438365400        3.15186178601728        3.19062810713277     
  0.980331952658797        6.20431278973727        7.21517901517971     
   5.29847780897006        2.90313541908665        3.26303344865075     
   4.96396524950707        6.86459910395164        7.12853846515744     
  0.870917526233154        2.61173857436864        6.98635492633322     
   4.90377780397316        2.65568769347228        7.06207074661871     
   2.83086026131255       0.904139934898454        5.04273646553981     
   7.02118570838289       0.803263093637071        5.26528987697464     
   3.12588594561623        4.84414161806508        5.09691030212780     
   7.11070590142138        4.84859903602063        5.16114869657834     
   3.09531201613215       0.970374015633756        1.29750966587078     
   7.19924229059412       0.925478324576540        1.44878248288858     
   3.22765064696442        4.83874789940016        1.31956715400057     
   7.09124735137309        4.88003003185087        1.38907902544603     
   3.36463476086235       0.659410283262170        3.20353347718579     
   2.74777768741816        6.80057533188367        5.42082247524411     
  0.890807764191649        1.29681635907919        4.63802232670476     
   6.81592969708657       0.951663778852545        3.40858771620949     
   7.24280005930412        6.72895211414236        4.80262248709597     
   5.05914583166204       0.496753606140783        5.42045449572856     
   2.50788175068921        5.06251721573438        3.16690786690912     
   3.24482100221764        2.99366565961030        5.00830962387234     
   1.07430641171883        4.70509821787192        5.28535377209189     
   7.32048817746701        4.38845718568021        3.37378759819043     
   6.89171118545516        2.75680592735557        5.58463975088724     
   4.92097544722202        5.00987272479928        4.66634585953507     
   2.91453987699538        1.16107465816767        6.96837119973536     
   2.73445568848590        6.76599386493880        1.17377153200177     
   1.16209781342908        1.41178977152242        1.58892739376333     
   7.25231055165380       0.619644698754939        7.17239729562957     
   7.43342128821876        6.59941002296013        1.52446609305228     
   5.04507136422058       0.638142056862986        1.26060864883924     
   3.44216974317607        4.67311638369603        7.14508858570632     
   3.62787479759542        2.97541167408646        1.67704512096548     
  0.847554852863733        4.55445615439917       0.990583569832961     
   6.65533755248649        4.97272407234691        6.96534493783795     
   6.66337886417275        2.89038653863483        1.20990918190717     
   5.16308744133314        5.27794124671851        1.56224034738887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.754833343883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.34464456536662       -1.08780038387689       -1.62868838052293     
 -0.218697915187868       0.805521149568309      -0.179340964152461     
  -1.13823512450211       0.180417510120281       0.251967115807321     
  0.755639987773238        2.17042018362986       -1.49251725614932     
  0.140438638408110       0.115607976794839       0.446798056068263     
 -0.251174096738591       -1.54738577420242       0.286523164299105     
 -0.126527645927834       0.647310693565213      -0.460087364303156     
  0.682940823098382       0.830867038663912       0.122651313037442     
   2.14809180783453      -0.201003681832650       0.926173060189538     
 -4.285859502915008E-002  0.464465043108537      -0.357454250053085     
  -1.76373647118373       0.892876066271806       0.306508597795680     
 -0.899991687171681       -1.64824392214398       0.550970654640043     
  7.992823452444681E-002 -0.228192760671717       0.599927129822764     
  -1.32465378029524      -0.758399905470676      -1.773613020727751E-002
 -0.782691203550991        1.62204946047336       0.739671297127653     
  -2.04404499306086       -3.38931376799834      -2.175791062116162E-003
  -1.26611973645955       0.508906587912900       0.709804389006417     
 -0.108646399245826       0.850411829615815      -0.427812671415843     
   1.46160442240922      -0.115024692856592        1.22355204052286     
 -0.307919307522810       0.482283481015630       -1.92224370055913     
 -0.553650393927167      -0.437469476726061        1.38745692467655     
 -0.361035506000565        1.06478633692789      -0.153139058850089     
   1.69956299197088       0.813906802013820       9.351791532858789E-002
  0.295375285005888       -1.87072551980054      -0.559251766547622     
 -0.365272043710407      -0.437432490176590        1.12580304209711     
  0.104075893147465       0.504955707650954       -1.06691170889749     
 -0.482719308619314      -0.347424938281038      -0.257010741375137     
   1.63150982436821      -0.384805680193366       0.430336697818113     
 -0.485078347683794       0.209601476415894       0.927084086875286     
  0.257251832846116       0.657609816945539      -0.441237538929471     
 -0.476031996057295      -0.304350724775423      -0.904200597666022     
  0.276420128463814      -0.406445777547736       0.723407519940159     
  0.634944649069764        3.12134100798460       0.898733139739845     
  0.624830986858211      -5.771559550449638E-002 -0.830995942413134     
 -0.310324093701365      -0.153587245725115       -1.03141594144239     
 -0.836220489346319      -0.754389462189163      -0.682285463871737     
   1.84032695752037       -1.23243050124961      -0.395634784066050     
  0.300670771346151       0.600308943222875        1.27761434185224     
  0.390309363124678      -0.688691559378329      -0.214907173062623     
 -0.534860776299374      -0.480316290331739       9.752827734194079E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.59636636480206        27.2005524379678        31.2022087789560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.7872901316336       7.630155743441074E-002  -17.3874096063036     
**************************************************
     Configuration num.    637
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.458259023968696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79360341626668      -0.286484458032004      -3.632416674580488E-003
  5.021188973833178E-002   7.93819009449556      -2.728739734924700E-002
 -4.047061893118756E-002 -4.407947442856625E-002   7.78976460806718     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.30533085811805        5.69269299795781        3.53527594413394     
   5.24438591123746        5.37584522373438        3.36307066198571     
   1.33336380415499        1.75162994880039        3.56535217687981     
   1.18748836218849        5.48885811366297       5.004537427898117E-002
   5.11387646516532        1.59259723543917        3.44289898730545     
   5.15424703775929        5.43672364514925        7.11226469169333     
   1.25259994232334        1.56213777277190        7.28260606850886     
   5.21155861631725        1.58395498179970        7.12374912741686     
   3.28247685735899        7.47647208261944        5.35391351091073     
   7.16635511379871        7.43058918551908        5.29496926163064     
   3.43407676345332        3.69708642197071        5.42165151901710     
   7.18836184040218        3.34740161368902        5.33204381396648     
   3.29083623075840        7.62927764850566        1.47064808895027     
   7.22921168613032        7.34893180937465        1.51908397344987     
   3.19590276447024        3.62447957872242        1.55383281184219     
   7.05826108161570        3.48098462357211        1.47491110171729     
   3.14022641007861        6.95314295099795        3.49044170107581     
   3.29542684602546        5.60567816315683        5.73675593291941     
   1.44538133508592        7.59323517685171        5.45607947358455     
   7.54939010282487        7.62204780320425        3.38212749168248     
   7.23293838603849        5.30962149419553        4.70882727256466     
   5.26104360434426        7.50250365712822        5.21352361245587     
   3.38493217874225        3.85903114150134        3.38207631229985     
   3.27116291544373        1.50731503704046        5.07640179047368     
   1.37133672417097        3.53466819486311        5.39828379375373     
   7.16611834729564        3.12283523015123        3.42041691897150     
   7.25485541857067        1.43922895520700        5.73126329152331     
   5.23045950842651        3.59340168640650        5.40148808062337     
   3.69645628709453        7.75917144033090        7.46984900615070     
   3.16743520392501        5.52811092469845        1.04113115027952     
   1.33880952783473        7.57851167016124       0.994531810344452     
   6.96553994871590        6.95922711776038        7.37495801431536     
   7.30317076973064        5.44262422937242        1.90891109009419     
   5.35472587339703        7.30208473690395        2.18316385551964     
   3.34289873822930        3.07453243361389        7.27463942209966     
   3.32332910571846        1.55182878863117        1.84687986429325     
   1.21067960402583        3.70488279091067        1.68749631284622     
   7.05918561677808        3.64251080742555        7.25593733922007     
   7.16035080957546        1.38902052511920        1.39123374649409     
   5.17999414277340        3.82796339276176        1.69337588895659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.895617656584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.180534261968271       -1.07324389892682       0.439182992296478     
  0.377389220491222        1.29570408523053       0.701083365542096     
 -0.539189814509210       0.143930488163667      -0.387990791559093     
 -0.143459136092831       0.360335111085164       -3.08509602526879     
  0.879443717731125      -0.869792605053153      -0.833227298347019     
  1.096208227656393E-002  0.782795903453742        1.43403869676720     
  0.326718949609251      -0.357748121605060       0.289994543155975     
  0.136233822700014      -0.829218414977353       0.788351446765751     
   1.17733620605584       8.993298961287314E-003  0.188681673348771     
  0.998961693099622       -1.51808859662698      -4.014804404993496E-002
  -4.36932744218351       -1.72352114155876      -0.800342183220839     
  0.624818847807238        1.62754630871694      -0.481171856816957     
  0.618977556463197       -2.16251914206194       0.693829952512996     
  -1.21432528574227       0.696873826866720       0.481793550186926     
   1.20126879428659      -0.347934429105607      -0.749614715687760     
  0.892962989251822       -1.01531190935813       0.882553820298194     
  0.448910433921508        1.80546385940157      -0.883565590090081     
 -6.404725719422595E-002  -1.01018572702427       0.205167125134959     
  -1.68493381894636       0.511328663943891       0.784510191258882     
  0.807469492487558       0.969184630980436        1.32220051121620     
 -0.962935540359888       0.636388481301168        2.42582769142793     
  0.165655105369282       0.283563103473471       0.158864920509155     
  -1.15817787107682      -0.233281490676846        1.53457493654256     
  0.590949311538754       0.830891222340328      -0.169321657477931     
  0.115377221760191       1.963319278709094E-002 -0.206437017125043     
 -0.565822605600433      -0.991712573898832       0.512802227675128     
 -0.475972558130652      -0.645354946131298      -0.268619626402368     
   1.54564140161892      -0.681116274801514      -7.599669032229557E-003
  3.209515569177963E-002  0.531662041349176       -1.00359080450291     
   1.08592769997221       0.140110725123365       0.768570797002541     
  0.664043398508262        1.24032106467133       0.857744989151765     
 -0.388043332553158       0.234521043440362      -0.962368091516440     
  0.138791918693845      -0.565400625939178       -1.21443253376927     
 -0.525982004763384        1.56969135900963       -1.94891107451790     
 -0.271557150744034       0.755668949602462       0.826825144056863     
 -0.353930523336756       0.827647483690185       0.418668562524366     
   1.00523147409597      -0.728794791066278      -0.623057322867122     
 -0.456051495013841      -1.299125546585001E-002   1.18564410520891     
 -0.616312803627313       0.975490347361485       -1.37406718559149     
  0.107189423171204       -1.43612857876317       -1.83174753486193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.3650767004712       0.785469803873817        5.59750783354733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   29.8290808287846        16.7659809075022        10.4823921850205     
**************************************************
     Configuration num.    638
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.458259023968696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78454076500005      -0.318856985751913       0.130623287165100     
  4.953532662325629E-002   7.84901806183494      -5.173617546464018E-003
 -4.144791951298620E-002 -4.514392308635089E-002   7.97787493809043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.38465433230153        5.26851274931508        3.66147274911062     
   5.09641325518327        4.92588620940942        3.48965910485055     
   1.26589561181563        1.54385760281932        3.40342114167592     
  0.948392146408539        5.18816248768191        7.66784488270314     
   5.43187341379286        1.16042827533161        3.41962812679589     
   4.97343521044937        4.90888129318887        7.31021493471772     
   1.40591044456295        1.30932648010985        7.52242648585033     
   5.01068528686233        1.04612035752778        7.60180060085631     
   3.27729127311628        7.25156546354635        5.54867080447358     
   7.18621474726810        6.90179178371332        5.58603070210843     
   3.06026805755094        3.07044221048929        5.50144156291864     
   7.03923466584194        3.05214626234968        5.40077994844066     
   3.30850151718718        7.01559204287167        1.59875279227027     
   7.08756427856718        6.94541691857188        1.54195452151294     
   3.32965067573235        3.13696909831446        1.48262049037543     
   7.11790552285937        3.04156291438520        1.64180186869406     
   3.15188308246726        6.59522061132976        3.55991333681251     
   2.65472297195580        4.83650522811978        5.89913104991803     
   1.20943953659024        7.53876769702534        5.37659024878257     
   6.96386262777776        7.02867540742487        3.67636907663515     
   7.32909542365439        4.98313205581042        5.53023592624748     
   5.17172753826079        6.72207481546067        5.64742699060602     
   2.88002392801422        3.27395893643528        3.26785044960700     
   3.59295575566410        1.25669474565564        5.17365248400629     
   1.22113178847061        2.72094076387211        5.57563730295240     
   7.30291192475995        3.23325930512455        3.52993786410643     
   6.48512324356827        1.13247983837654        5.51644753993196     
   5.15091206952012        3.33815089842402        5.02133088853880     
   3.04874885149024        7.55840547642036        7.56067218283353     
   3.79277863755248        5.09926992096638        1.29967714223784     
   1.35185777571190        6.58064120913015        1.57373508725208     
   7.06672456133061        6.93260865175407        7.63746523298899     
   6.95240622188199        4.89798600633661        1.33514362760903     
   5.20798537255729        7.38709705940083        1.52779794266698     
   3.32983333817172        2.73820358939363        7.48594455594732     
   2.93011376373093        1.13218487155890        1.63196481602137     
   1.30149083602609        3.35214266024348        1.20646579047793     
   6.57993398016237        3.05271108572623        7.53833871137197     
   7.08710934034918        1.09610177992609        1.70428965920615     
   5.05999196045612        2.77316036575746        1.52831607788300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.058655150307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.52848571129852      -1.096427865831096E-002 -0.191569488242240     
  0.777622854420685        1.60373986468697       -1.04200981011255     
  0.194513696435396       -1.24781427104514      -1.101456563921222E-002
  0.370922991375575      -0.345772499172186      -0.874989787691840     
  -1.57082986593835      -0.469872865728290        1.01632577640658     
  0.874235568408446      -0.324611872473532       0.405025959395781     
  -1.84940328899315      -4.260478560814801E-002  0.311369256815325     
   1.84502856887283       0.237833049186654      -0.383843016997410     
 -0.694406125024105      -0.323777010660720      -0.611932513765952     
  -1.83295592675164        1.56161817579562       0.176916719811995     
   1.72077231025175      -0.212619396400038      -0.416887614393626     
 -0.383372073822267      -0.899916276454509        2.43771131635179     
 -0.789213479026752       0.289145795785694      -0.471290161061407     
  0.217416759749460      -0.532665581356131       0.934234390685071     
  -1.82067951470574      -1.238279613814627E-002  -1.17154834011228     
  -1.05297640561531       0.233155802250507       -2.54586624820362     
   1.75078148622960       0.929897198200487       0.511703633721970     
  0.937771114821721        1.66420921981538      -0.367940122293993     
   1.49010181375001      -0.111782205871163       4.244318418656933E-002
  0.446725032505817      -0.581330572459756       -1.55487934487940     
  0.396897863740998      -0.639473862481060       0.651997816433474     
  -1.23631088744145      -0.571113576906742       0.230001310998537     
  0.196751594478214       0.904834622532076        2.37367378481190     
 -0.880448386210817       -1.25758598944276       0.212124145104311     
  -1.19145792094086      -4.643472906983712E-002 -0.291321076044991     
  0.574379166973528      -0.958832735366919      -0.129888034255145     
   1.43286858285076       0.193991107536247      -2.527066271622543E-002
  -1.25407247395539       0.542247431062827       0.788756196825852     
  0.564448700487041       -1.59223441402063       -1.25639084590851     
 -0.608892058284047       0.139274731471579       0.160304340712194     
 -5.525990201960500E-002   1.06461826101229       1.607728080530386E-002
  0.669306662923196      -0.179983983564701      -0.636618148098485     
 -0.949149646482386       0.980601789191993        1.15037868965230     
 -0.659283971633266      -0.415719775249117       2.521557937127016E-002
  0.260561678175471       0.420922220498151      -0.740740088137451     
 -0.505722694925329      -0.106093295205660        1.12998148258259     
 -0.556585062604090       0.117646308172526      -0.138777069463147     
   1.04057881826504      -3.797969773905666E-002  -1.04983962977577     
   1.73922921801904      -0.142377300263900      -9.459437633711439E-002
   1.92699820993284       0.160641673002554        1.40737115600644     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.22306068263245        1.05330016444755       -27.4843528422582     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.7298130281825        9.53021038083885       -9.27029540240891     
**************************************************
     Configuration num.    639
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.458259023968696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76698344472879      -0.318286242001317       0.127598490574575     
  4.946975384508775E-002   7.86525138720732       2.738012727595200E-002
 -4.133064021685593E-002 -4.501618573338762E-002   7.95530107748719     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.39369704367694        5.28618804294218        3.57404574500085     
   5.11100581951957        4.92410932745337        3.53555162711821     
   1.28145268790616        1.58983456744259        3.36310144497485     
  0.931508748855600        5.20880773429038        7.60971797900707     
   5.36116981348661        1.09990905764550        3.45008279490896     
   4.95234823945117        4.82142112559300        7.30055807777520     
   1.34739637881403        1.30437446463268        7.52463739371828     
   5.04512902465407        1.12464248528501        7.58325720517529     
   3.20649265440001        7.35307545993865        5.49279615470780     
   7.15002586617314        6.83833519078753        5.52803012580958     
   3.09567357526586        2.96389916130979        5.47385375668483     
   6.94563381418013        3.06991409909129        5.42726767834349     
   3.27019059403573        7.09707165506046        1.59098640631310     
   7.09287021126297        6.87558022819719        1.64000562034920     
   3.32947963904631        3.18031897264342        1.39571028453872     
   7.12847708765345        2.95305940154755        1.55811469945446     
   3.19994302459641        6.62869265584220        3.69526141911416     
   2.84920718432919        4.75124112583362        5.95016741305412     
   1.35356827703835        7.33158012945769        5.31119306786844     
   7.15014993606314        7.05998700753392        3.63238557637603     
   7.28343368353357        4.86779223865469        5.70104002543987     
   4.99899189575804        6.78757112262981        5.55612158606325     
   2.92957279417825        3.23677236504185        3.35644670507219     
   3.57417967679362        1.13785518334133        5.27657334165485     
   1.05399851615009        2.60315777734574        5.49933555207784     
   7.42045831353581        3.32016782273076        3.42929503935396     
   6.53886056284125        1.30543315265480        5.17325692423860     
   4.96576031657959        3.31681336303184        5.04095027320636     
   3.09180383791434        7.51383104208625        7.54203034132861     
   3.62812893507294        5.11782561472298        1.23851077417949     
   1.39711280835781        6.61820955152531        1.61238975051747     
   7.18932539252300        6.77950475788810        7.48187010598330     
   7.01752479643369        4.95237240620779        1.58072068081514     
   5.17976078047651        7.53757718973653        1.41336614532861     
   3.32454446262592        2.67744551561727        7.42362563806163     
   2.77391786865559        1.18245775416622        1.74678711218271     
   1.32652250978310        3.30771845441429        1.11091390414090     
   6.67254223231034        2.82970734858140        7.39235213573184     
   7.35165429543253        1.07357868530709        1.72749510352441     
   5.22710689216190        2.81641514772435        1.95503036184463     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.634546222456     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.966525029292490      -0.154062122568617       0.366086128032274     
  0.279008707077848       0.821610454133700      -0.963239650875657     
  -1.15342797854882       -1.23015527493500       0.938702736481950     
   1.34331181391970      -0.313987920195591      -0.723515088457200     
  -1.91643914102020      -0.722228395813512      -0.440948175016457     
  0.232803618513658        1.19752456668272      -0.575896832948874     
  -1.25212655123004      -0.544628505725887      -2.972860323126502E-002
  0.895858694908169       -1.28920798624683       -1.01618805917004     
 -0.408781023148849       -2.77584473978837       0.790617196040850     
 -0.298267295144502        1.20355865064975       0.170096652454052     
  4.932105288397718E-003  0.612672154523562      -0.724212117885137     
  0.654482757165207      -0.971079819360433      -0.328082983835884     
 -0.341411993063222       4.030242693073893E-002 -0.411790021658759     
  0.843901368182986       0.677417567031554       8.454333529144438E-002
  -1.39985322922418       -1.11656220908011        1.37454912309943     
  2.421827143956997E-002   1.42968029305791      -0.365336968563789     
   1.62793177924088       0.578565274367112       -1.84124075591917     
 -0.427198821666353       0.902937084628125      -0.190434850459522     
  -1.21850724082861       1.101732814241039E-002  0.365365831162024     
 -0.572874444678063       -1.01446672190446       -1.12023153114436     
  0.136828761776639       0.807382264666011      -6.224702318046816E-002
   1.73395995045893       -1.23545865917966       0.489312563705534     
  0.194418410400948        1.51978182263161       0.509210300704157     
 -0.686361305093605        1.88273874879742      -0.423261230540760     
   1.09617395672804       0.678232512081941       0.763034885175771     
 -0.265773190852208       -1.09323304296183        1.11720485411503     
   1.27661648009157       -1.95596875588358        2.13051147228208     
  0.946192959873257       0.606095304920884       0.982040078924293     
 -0.137322323797631      -0.346822368061591      -0.270144027433934     
  0.407532573740296      -0.347042599019319       0.206251950484408     
 -0.396909247264771       0.890130881350527      -0.271992940914362     
 -0.339636458040289       0.714406151370646       0.850860150188339     
  -1.10666224753128       3.113415469095479E-002 -0.809545031394267     
 -0.177204126709636       -1.33341571891256       0.913961743831993     
   1.13151523522953       0.666214881855876       0.785848446286264     
   1.36358414319457      -0.321828286974796      -0.820272704535815     
 -0.131309068521253       0.635477332306845      -0.265399786311178     
 -7.046212043499112E-002  0.801804100968152       0.988333499213405     
 -0.248389955400185      -0.792471248107726      -0.749158722976797     
 -0.675248987878398       0.850452298440688       -1.42418839198781     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2635836707574        26.2968978561676       -11.3159786885393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.1262603095346       -6.25789818515232      -0.226438707342746     
**************************************************
     Configuration num.    640
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.458259023968696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77317144610024      -0.194818318203684      -0.163061543911314     
  5.021856475058195E-002   7.88646129993691      -9.181883458728263E-002
 -4.087920354793404E-002 -4.452449344829611E-002   7.86840877193826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.26912934978508        4.97890884054898        3.58710776465652     
   5.37418607643314        4.96368388583434        3.02974111298100     
   1.66783995646648       0.737859656532645        3.01581286252175     
   1.33645698923791        5.22845170817741        7.22355993740092     
   5.49635525623898       0.970124269601739        3.04283518978259     
   5.22309349129693        4.81485830846089        6.87210042930210     
   1.32702905544247        1.08816152516109        7.04429484485179     
   5.31676507714275       0.898505872105920        6.99595796563999     
   3.42038049143976        6.96203962941713        4.97849395110061     
   7.24369961214637        6.97050618259524        4.98095149076959     
   3.32143762881399        2.96503443295464        4.99986473512776     
   7.28679262244421        2.98471838214004        5.03446773093793     
   3.41930849412856        6.79948076847662       0.985738356717005     
   7.23641412652539        6.91039513096569       0.937071656449740     
   3.43355336907552        2.96277911548633        1.05753915993491     
   7.30901421108075        2.86056369345906       0.928829078743324     
   3.55517223855669        6.51152579288398        3.13317996748931     
   3.22307227518985        4.95739677751931        5.17516478439675     
   1.42572985847879        7.24043224286912        5.01842630897607     
   7.08983454088385        6.77393107633307        2.95446887042208     
   7.38669287184051        5.01088672565924        5.10748702344566     
   5.31323711072289        6.74407414861228        5.23850729607104     
   3.34054705132647        3.07237322604659        2.97363227782950     
   3.70669073042546       0.977612955300296        4.99788068016540     
   1.47578194013619        3.09543520441147        5.63299938076241     
   7.33497697540014        3.18456227698515        3.03898163051594     
   7.35807829644112       0.907362332218206        4.80818739573872     
   5.27712198917401        2.95431231111522        4.59979282415293     
   3.18371569117355        7.21197056047973        6.93772877368657     
   4.03311227341113        4.98560630078110        1.01451910634278     
   1.57672341849522        6.72234855216769        1.47061804149104     
   7.34091196770042        7.03262867713986        6.82500930423205     
   7.12378494994411        4.99163529488542       0.527660584860660     
   5.17261132649475        7.41752233430448       0.952563612457298     
   3.79514362701655        2.94772817809523        6.98335043184064     
   3.11077140410531       0.728236754464868        1.42827961034961     
   1.56858216706197        3.58819573846549        1.07840090044847     
   6.96566923768100        2.70653081191887        6.83631283932609     
   7.52031686288021       0.874252043636386        1.19577167485400     
   5.47452966211891        2.55269096396916        1.11767112367352     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.336866530604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.53233032371545       0.141731698375890       -1.63114144462954     
 -0.649968525057210      -0.654503356221304       0.238231027656759     
  -1.17004022537092       0.610399479208632        1.57326508745444     
  0.373318532970571      -0.695309701842460      -0.491464169310974     
 -0.446023776876930       0.691838079206568       0.317172837264278     
  0.351421868926744       0.191601939871969      -0.653211616343581     
  0.463853868393710      -4.599201791459964E-002 -0.591886734716660     
 -0.880718143904464       8.119728529773287E-003 -0.445902999405336     
  0.180448843600620      -0.633359551756653       0.889377061735947     
 -0.209937537422494       -1.14982989278747       -1.38323491948660     
   1.71069004237745       4.502790860629693E-002  0.104104121721524     
 -0.629641633628193       -1.11161372192987       -1.18720567664524     
  0.216728819457963      -5.398880636625165E-002   1.55188210452358     
 -0.134761399545285      -0.785171931501568       0.667184782623033     
  0.657765481181065       0.900805379683726        1.10864150535037     
  0.681146468412949        1.26268293213395       0.522739766361139     
 -0.203672049246678       0.917096226160797      -0.456291343230114     
 -0.204672285323713      -4.050104413380360E-002  0.284933808830350     
  0.525673018224026      -0.479284306899301      -0.548479866105864     
 -6.857057244508614E-002 -0.410700771853884      -0.506320963163446     
 -8.949159941894669E-002  -1.16599647017665       0.489532361551005     
  0.418367893437652       0.167316031161853      -0.310374639535351     
 -0.768567146806624      -0.419727891872301       0.271216572148571     
 -0.905029034532967       0.489954867410103      -0.637917125864734     
 -0.648986385149121      -0.367656475707844      -0.534039127582259     
  0.694833945015017      -0.248056812718583      -0.327802671041486     
 -0.685722843536860        1.95699803205637      -1.643999657694874E-002
  0.780935073554936        1.06260902303412       0.620474951636938     
 -0.411855240437859      -0.380486964011027       0.270020623808968     
 -0.761228173288765      -0.800321905488344      -0.633179506390170     
  -1.56351230290519      -0.916923390960711      -0.547539943847074     
  0.717000106215312       0.644864731259927        2.04653028216580     
 -0.501264330956976      -0.377996651576380       0.959277233890613     
   2.76441167458663      -0.629986988290936      -0.392583472513434     
 -0.967676676732263       -1.04300700771262       0.144934431343700     
  0.146767432059354        3.20766080481398       -1.24776098271263     
 -0.774154504372746       -1.03328446210992      -0.990029404952821     
  0.513954054524713      -1.122005742678222E-002   1.07947259216908     
  0.835646157747465        1.14860699899157      -7.840686445269963E-002
 -0.918327078741770      -6.178125684878661E-003  0.476304772867138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.25987107598064       -15.6259428103152       -22.7278024663185     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0737639463876        8.70102207363972        12.9526613932481     
**************************************************
     Configuration num.    641
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.458259023968696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76752185456424      -0.240718204123124      -6.935351293293399E-002
  5.023699256564005E-002   7.88149262084992      -0.101464490345602     
 -4.116430385194791E-002 -4.483501678328666E-002   7.92328473668727     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.33802965153964        4.97173445784910        3.54809977422913     
   5.46857988454506        4.97511382650901        3.02843820004916     
   1.72077482705081       0.683508317795926        3.04312860306528     
   1.32316295513861        5.16614564008666        7.27935966088869     
   5.50546227944373       0.916508381335705        3.13465151918663     
   5.24128464171550        4.76448666807987        7.00382905286806     
   1.32481714576927        1.08951212300107        7.08265536683611     
   5.34669777597628       0.863355475327212        7.19779170814592     
   3.35399316526922        6.92941273508348        4.98427733982880     
   7.26650400278443        6.95467213315680        5.08144480478513     
   3.38786249242937        2.92375838519243        5.04234902715829     
   7.28726024070957        2.87033266921663        5.12669227837126     
   3.42404258139156        6.75064496360772        1.16222661370854     
   7.26699766112170        6.94401792459906        1.07695000798994     
   3.40197490127583        2.84531996114692        1.17060688627834     
   7.33450112288928        2.97143065831693        1.04152183440037     
   3.55837427450328        6.44841759808882        3.12625450629644     
   3.26418758014784        4.83331016989775        5.19884355430261     
   1.54521908934158        7.28997418704892        5.07969711254846     
   7.14667613319425        6.54851920032231        3.04416438532668     
   7.26624775060421        4.81928159054984        5.17213255598302     
   5.27319251727706        6.73909077108939        5.18040614942483     
   3.15112529352994        3.07022459763481        3.20269589605635     
   3.54967533188876       0.959820156992728        5.06128600095580     
   1.45968173417173        3.08748862851901        5.56914425268212     
   7.43124915144718        3.13260536591117        3.15914237759925     
   7.18554873879271        1.03521834303472        4.91354086096324     
   5.39440175431248        2.93421847446792        4.76152235609641     
   2.96026638942395        7.14215371548799        7.20065376080289     
   4.10601801591219        4.63132549454948        1.02390929913817     
   1.57108705256714        6.51100208022154        1.52465463515728     
   7.45617689435459        6.99435423091910        6.99916614135474     
   7.16071502476321        4.92936496380691       0.633799186074800     
   5.24655309934467        7.25175295360752       0.856699756136624     
   3.85417042547704        2.79091844761539        7.16309337190238     
   3.03047240636684       0.917404229883527        1.54689771539069     
   1.58595896128267        3.46994574183769        1.14181303944100     
   6.97560348284911        2.54158135508284        7.14586613041886     
   7.36791641760157       0.871550476300614        1.10902680059970     
   5.48806265972550        2.47040159284302        1.27043744960747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.560308889369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.932771754218359       -1.13644035303754      -0.938872459077697     
  -1.03283476184250       -2.07772066228956       0.843704085923362     
  -2.76110594505170        1.42034358776578        2.84223098340940     
  0.312796153118228      -0.613121810173371      -0.646711198098370     
 -0.368605611653698        1.29728180572698       0.603100795299557     
  7.789182898867852E-002 -0.276642234032661       -1.02282689282593     
  0.637831213717819       0.759192071040200      -0.296846652659450     
 -0.749379186687427       0.626152795431143       -1.06995993871070     
   1.68980373203380      -0.930873392058948        1.99556370801050     
 -0.405108896229505       -1.24856909909884      -0.489430949410967     
  0.783327618370916      -0.234121835392821        1.20303783459595     
 -0.112715160202950       0.456569580642845      -0.183716037773460     
  0.324593441601092       0.667015013010981      -0.445901091655994     
  0.114983423210513       -2.25072993119857      -0.566886564169049     
   1.47039368809593        1.38764811207301       0.891342823980272     
  0.710540338415539       -1.01855644204095        1.47802052094731     
  0.154114063560940       0.769207613445803      -0.660772309535423     
 -3.579678675889689E-002   1.65227821439429       0.705617286643042     
  -1.99624777503696      -0.902252631759964      -0.769057983173207     
  0.312559403474247        1.33288254607167      -0.263474037684659     
  0.578882389976337        1.44176368740324       0.884609920636095     
  0.936065547603169       0.339818352068821       0.315802343745116     
 -0.177531123086093      -0.594344252941886       -1.15083942085456     
  8.706615935825340E-002  0.246948131084021      -0.762911522257088     
 -0.419543327345785      -0.476694077501593       0.260768195484138     
  0.173240250733074      -0.230746443983157      -0.955938423373819     
 -1.145656228399214E-002  -2.44506894734490      -0.225499412710340     
 -0.970408597525863       0.528762208523605      -9.149683139083283E-002
  0.420932534112349      -0.787202391979096      -9.512092699152888E-003
  -1.02009703556650        2.13296914159851       0.360066576854542     
 -0.797055572965734       0.316900855011919      -0.360539075568709     
  0.131818117002381       9.880946377302506E-002  0.363597437268864     
 -0.763701366430698       0.281810988079908       0.835352792398003     
  0.732630016437633       -1.12428754914472        1.15125508431423     
  -1.10455226581462      -0.713045420788219      -0.574556267379737     
   2.12227971002564       0.155344529309326       -2.70562181074594     
  -1.37528264701989      -0.319703684678856       -1.33862585848588     
  0.994501828230736        1.05394704431972       -1.55863709866613     
   1.53839157870862       0.504986659004779        1.24939849015857     
  -1.14415395579231      -9.620544742471877E-002   1.10784289194878     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.52931143827902       -15.0127154276658       -19.0443038714953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.4246687517381        7.56545747660893       0.159607843940240     
**************************************************
     Configuration num.    642
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.495896448157537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77135618364158      -0.239228334629193       0.128663940772289     
  4.977257854052329E-002   7.81281219736218      -9.541682504673837E-002
 -4.181010788682476E-002 -4.553840860662182E-002   8.04758877619946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.60271361972273        4.83622242120227        3.38721148892404     
   5.65537753753416        4.90690952823847        3.10835522141684     
   1.65347870466199       0.761070812238825        3.22431394966417     
   1.31129992235855        4.91149474650007        7.33738586572652     
   5.49946071433230       0.873234114528965        3.38198265378298     
   5.29380316139937        4.68953017291305        7.22895018671291     
   1.44243347295287        1.20415158546099        7.19213163706800     
   5.37058036217374       0.842436796097407        7.64903874607631     
   3.48589959533471        6.79642379953539        5.37056435007266     
   7.30303559598046        6.69488710404825        5.30208348035713     
   3.41771294392911        2.81688622842306        5.32087049844410     
   7.23212229033105        2.83219523906913        5.32740441708573     
   3.44269748565387        6.74368404629503        1.21906476948303     
   7.51385946862202        6.66622882226518        1.28975330923258     
   3.38186655649254        3.04102126204784        1.45673975870867     
   7.39376899808274        2.86416048135540        1.41884126162724     
   3.74964122387745        6.95610439391966        3.32474754828542     
   3.29595473452476        4.74471675706750        5.65827171195352     
   1.62227159436436        6.79063934711849        4.84970797180649     
   7.13302708973712        6.76964533802646        3.24999730131090     
   7.45240537973991        4.75949152689290        5.70740108761162     
   5.31601797285216        6.67725966329705        5.61389542406597     
   2.92328085765528        2.90652628280983        3.18116326032640     
   3.48378122442845       0.949446678576174        4.91243611186983     
   1.47519438878316        2.84473052530410        5.41718732179979     
   7.42182967291967        3.26919781974957        3.46047267681665     
   7.07906735177823       0.984285014038375        5.21743362983679     
   5.35140338814330        3.16915043335511        5.04538938267428     
   3.20877972162234        6.48550160627798        7.25971498346066     
   3.55202616455174        4.78160828270990        1.36922359392405     
   1.56433292803330        6.52700283679844        1.58021152052434     
   7.55948224413930        6.94753881078486        7.33309154341898     
   6.80003081270922        4.67081553653347        1.13763217751685     
   5.46588511173283        6.96705477281529        1.13554982182671     
   3.69929980470809        2.50524046369681        7.11638723042646     
   3.33507671840143       0.715261401335544        1.13065501916403     
   1.68100805689195        3.16632632476783       0.618445923794397     
   6.93940433143546        2.68136778385985        7.32672420392000     
  8.810199910117966E-002   1.19124857592546        1.65667232302198     
   5.38870087043104        2.88874410468918        1.87604224191918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.321507966066     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.506566633956626       0.281358874942430        1.08828221172265     
  -2.15563413919107      -9.597808576315935E-002   1.31798205663312     
  0.776546290457328       5.124794671408981E-003   1.00277939832664     
   1.05250188469872       0.789712250935532       -1.62004776931234     
 -0.553764595360651       0.266185182787684       0.344427203509566     
 -0.766184167402981       1.676348930714361E-002 -0.749372507819430     
  0.309523070751179      -0.212681669304241       0.149096512847006     
 -0.453514510771917      -0.271301575352284       -1.00588657873215     
  5.269592740589374E-002 -0.353453141718911       -1.31006062200529     
 -0.118795746582940       0.404757493916992       0.734275405767042     
  0.157809951255137       0.769847562611043       -1.67550758418152     
  0.345059675528873       0.778376690461302       0.833238842935211     
   1.03221788237708       -1.23801091239259       0.705370254976655     
  -1.54477096822915       0.933784119857616       6.958111043809212E-002
   1.59626725343839       -2.50418915846347       -1.61849492772713     
 -0.348570601321413      -0.410133215006903      -0.198798586126452     
  0.295765784416089       -1.29470691801371       -1.08325659793805     
 -0.250813300807379      -7.713220931366664E-002  -1.09274062340290     
  -1.36011730890819       0.598766279402592       0.694011551975781     
  0.534281062042573      -0.709314535377827       0.738356466074246     
 -0.397769528289989       0.447043296121382      -0.469548710561361     
   1.52262157183082      -2.210557582165303E-002 -1.502142614152988E-002
  1.856180066766597E-002 -6.485846738686782E-002  0.929058179774818     
  4.590037542454071E-002  0.392940434150062        1.44922287284576     
 -0.756050141713248      -0.358651908782710       0.693964713110548     
   1.12814469275924      -0.194303641995209       -1.51124109496176     
  0.214631120554779       -2.00396088651664      -0.425597234609530     
 -0.144442797416089      -0.181319413553341      -0.131946218137386     
 -0.388081671721066        1.10200248684880        1.20990840340600     
  0.630084007053338        2.15464271089799      -0.533776307931592     
 -0.799354289322685      -0.429202723418656      -0.536463464429703     
  0.511698131547032       8.090887666961508E-003  0.540884884977232     
   2.51153917723952        1.69601109511422      -0.812639525255509     
  0.567353944417008       4.021623326923123E-002 -0.288051999855847     
  0.705325258836382      -0.136592243110821        2.21452435181181     
 -0.534950205988972        2.61702162361401       0.287630779778472     
  -2.27835804733201      -0.186865530529682        1.07823335689965     
  0.375532477726955      -0.534245540835596        1.22740959647543     
  -1.58805573702875       0.192801276436597       -1.64308287940600     
 -0.424081948133658       -2.20415004289352      -0.596831895186385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4006084823828        5.58606096682937       -20.8222030395486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6217539329402        3.25699935241647       -3.96956043159163     
**************************************************
     Configuration num.    643
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.495896448157537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02697871152461      -8.742597518569933E-002 -0.273724624717715     
  4.997988227255964E-002   7.88241166114268      -5.051017284178442E-002
 -4.079895799681892E-002 -4.443709222213825E-002   7.85296314816424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.77826383244653        4.89331551380268        3.22880833336558     
   5.91471181940577        4.77339009604289        2.98586814766594     
   2.04198570592077       0.652114915632767        3.23842625828034     
   1.95723777270568        4.53394537319284        7.19172407518208     
   5.75838378158798       0.797956615309069        2.81085103380511     
   5.88018976933751        4.74799175867744        7.06589141263979     
   1.69384652733149       0.735744631468482        7.16810382897365     
   5.62278468334705        1.05001626207306        7.05640766665105     
   3.88232276238875        6.58557892344906        5.37466126377924     
   7.74433374745851        6.87223735772122        5.06860723195622     
   3.83098519108339        2.76730761549362        5.07638433969274     
   7.81410604102967        2.74451330067492        4.86903474452442     
   3.88121336202958        6.71311010871110        1.18223590318795     
   7.86456643817904        6.57874292837592        1.03504551928822     
   3.83364831453181        2.78397730319494        1.11568955380744     
   7.92723907911142        2.78286775739473       0.993469303855004     
   3.98585667495787        6.93403410670897        3.07018674528881     
   3.36712219101032        4.63065988137127        4.92442294303611     
   1.65697663523310        7.29098660866436        5.05231272588574     
   7.73017581626234        6.45603643694198        3.06959601892656     
  0.118047556479056        4.59073820479162        5.22730896798988     
   5.85192423236051        6.25844259608242        5.15392016257327     
   3.87527450950179        2.40937681467895        3.04713942966962     
   4.11572186092192       0.738322053880545        5.03323186554405     
   1.62239967710968        2.47076179134558        5.08763075355257     
   7.55254802032022        2.54787980634224        2.99374616631529     
   7.11472348471034       0.744275613771381        5.14018147340362     
   5.78857272798517        3.25369820670008        5.22203213988027     
   3.80063002478230        6.58377141357759        7.07277378425721     
   4.30463686168940        4.57526539542587        1.30753938826497     
   1.91778029836765        6.34934603382585        1.06717414337165     
   8.01772079981772        6.50050780789933        6.86786869964341     
   7.46604362049125        4.63092612017858        1.20127019491929     
   5.82452105374012        7.08494729869207        1.07226131353906     
   3.88794585188350        2.95237044720218        6.95255129218363     
   3.64224930094605       0.868293966569693       0.756021737707158     
   1.92181192680631        3.22710314943749        1.16267245673198     
   7.74054316295939        2.66242255482932        6.89125799234496     
   7.97733600665030       0.707526809325309        1.06320288006117     
   5.79378127546219        2.67065986714801        1.09956707755957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.232909285864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.699583385810338      -0.838345051958370       0.129238299628502     
 -3.657737461784383E-002 -0.703394057051932        1.81000455505523     
 -0.130427270099043        1.40842093453543       0.284367494147978     
 -0.988669284665679       0.673225661581508       -1.27148583750972     
  0.973206290005608       0.932906497033556        1.73263256617832     
  0.276797684145553      -0.522122860734213      -0.617623593465757     
 -0.715788459539257       6.029678190604034E-002 -0.334767015092101     
  0.727461553682120      -0.122183813788045      -0.886329621994259     
   1.27420354667721        1.37582089370127       -5.16058374115230     
 -6.091764767202133E-002  -1.29054875059399       -1.23075807967049     
  1.231649682055158E-002 -0.598587643129026       -1.82168625671716     
  -1.52433082525972       -1.37139527230650       0.743417172232581     
  0.466886752866783      -0.562753051303197      -0.727667628368242     
 -4.823497297517244E-002   1.02640719532824      -0.537932112734098     
  0.677553245161015      -0.263198711904827       0.548335028286080     
  -1.37133683162994       -1.10959279029931       0.759311974911434     
 -0.970678189585912      -0.817877339793729      -0.140995991998023     
  9.679009378584429E-002   1.15625873766648       0.361930259471860     
  0.806156901911133      -0.796034771929189       0.580882835786046     
  0.364226989839424       0.685721967902605      -0.480252671211974     
   1.01568415858590        1.94817749700975      -0.254763675433584     
  -1.31052848466868      -0.385413580828191       0.376947879719661     
 -0.507552647758261       0.216446655665735       8.911116637832019E-002
 -0.475341559281634       0.339068815007199        1.39569492195261     
   1.96115965305257       -1.13455189330461       0.115685868718040     
  0.570621510067911       0.429637375268566      -0.253568862496217     
  0.579803513425381       0.416313060556334      -0.515361252619037     
 -0.613888594495701      -0.474831758264697      -0.719957221313940     
 -0.502795983182457      -0.588540456181692        2.45756160284868     
 -0.829678362452874        2.91713031724460      -0.191862684339872     
 -0.449632864249304       0.204509203781354        1.38605651588469     
 -0.285773491323455       6.131988096590905E-002   1.12575798395834     
   1.11535681954778       0.731597824804396      -0.861274551315355     
  0.392820874316135      -0.945319737208675      -0.812101719243490     
 -0.643045333962460       0.180911830987628        1.18518207726187     
 -0.727678265497245      -0.720522396870076       0.801611685758587     
 -0.893551490447804      -0.426838039333515       0.739096122091383     
  0.722194007395514       0.195956269579589        1.09738156133690     
   1.08988673139290       3.966443966779108E-002 -0.265478456752568     
  0.652306931509591       -1.31855446737953      -0.644918002738598     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.8860292769706       -40.6979696233379       -40.1538691997845     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.22330592233314        11.2646926570475        28.3942189542255     
**************************************************
     Configuration num.    644
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.495896448157537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02807809695300      -0.162547660192538      -0.279141056175997     
  4.998089265905925E-002   7.85182201796033      -8.810141879284794E-002
 -4.091668022036671E-002 -4.456531199934515E-002   7.87562226321647     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.80752167286786        4.80795540384530        3.16272892400971     
   5.94772266768474        4.76926963810852        2.99243883472455     
   2.00420250386218       0.602988922148128        3.24520171206646     
   1.91117322030114        4.46365834476402        7.12677594741450     
   5.93225770846251       0.750079819141170        2.86036197935172     
   5.93348427258334        4.65061489153345        6.97419417573956     
   1.66824106556338       0.706775269150387        7.16717930731944     
   5.62851178329297       0.967947215728146        7.07210003277923     
   3.89918733731282        6.46953655683337        5.25767121587830     
   7.82832308831713        6.67607947223113        4.99179305455361     
   3.90434032781973        2.63683697019439        5.08010046584391     
   7.78442956548614        2.56575022152836        4.92362803393147     
   3.92112543632895        6.59322752896639        1.14431266125434     
   7.94016886757189        6.36161921089326        1.00415972468650     
   3.88903158079035        2.68758478501955        1.26133321834907     
   7.82187219478516        2.56981245253634       0.947207572811736     
   3.84330874870782        6.61897167029011        3.18841104506887     
   3.49155639442961        4.67210339382284        4.91552901594206     
   1.70291716632308        7.28568587472801        5.31528737912253     
   7.72767767361289        6.56760286702000        3.00713935259693     
  0.664653191184528        4.88829771840537        5.12308297317410     
   5.72227424858102        6.05791283334569        5.03715362978018     
   3.95080350601996        2.31135040351571        3.21925438493546     
   4.20870381675150       0.644777529642105        5.35557772112785     
   1.82237086745626        2.30919355523380        5.00996333214401     
   7.42063357909622        2.58114324241011        3.08718081722246     
   7.23024754173220       0.730621728903200        5.27407152795652     
   5.69505995743974        2.93505592558071        5.39380783696690     
   3.52573695051401        6.50995063234155        7.21948247285994     
   4.03965786743997        4.80351870912103        1.38556566417653     
   1.83106917009337        6.32961750135109        1.48335242833829     
   7.89186860740358        6.16205459018994        7.00903406945466     
   7.53727743237747        4.55009276455989        1.10907291201970     
   5.89031879963861        6.92226760992679       0.776604461170456     
   3.69082337609288        2.76411489344897        7.22013786827886     
   3.60833689144838       0.765486359341767        1.02912649208039     
   1.82194260392670        3.19276232610196        1.41124815324915     
  0.156310706438605        2.93293871576806        7.26935423178021     
  0.221213246741392       0.794555580507338        1.47734987612832     
   5.86216034304398        2.37391041974766        1.00710092950790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.016276948554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.827852320488816       -1.26965888339001       0.199103597685091     
 -0.756565595358828      -0.271417170551655       0.384781924915594     
  0.416677822788159       0.513861050156737      -9.106354121934498E-002
  0.474990305497584       0.981911699758284       3.547134626092688E-002
 -0.292023146007294      -0.665112615595889       0.822110422488240     
 -0.529669684538512       0.618816233656579       0.529955909981490     
  0.868731424663761       0.845331699662202       0.945871015405330     
 -2.293836447215407E-002  -1.63738018506520      -0.505721781287400     
  -1.04773557398204        1.76430855512203      -0.749874020066317     
  0.573580474600415       -1.46632082901495       0.308960571036977     
  -2.17574660522117      -0.363695517290109       0.374035539571840     
   1.46537026060897       0.202319204567420       0.783259366864792     
  -1.07955443702071        1.11366225172526       0.660762401893223     
 -0.108426693675399        2.20249513847174      -7.338008676308655E-002
  -1.38355822011357       0.672413788453576       0.302434647444471     
   1.45337170730730       0.785663538621894        2.24533561441489     
  0.366522239654988        1.06230962942872      -5.541135169947224E-003
  0.156653231570351       -1.17807625989357       0.968321700787686     
 -3.968170571130795E-002 -0.885894665761248       -1.42395591721833     
 -0.333886031879941       0.307356833977884       0.403402651939806     
  -2.54711741227304      -0.628037181311835       0.430859721113969     
   2.09096306236880      -0.182533119030112       0.370542061170798     
  0.595109056429279       0.215510207609585      -0.995878172598190     
  -1.04430483718762      -0.163066559578771      -0.556697452542644     
 -0.519177114123837      -5.368109185254665E-002  0.325077067137253     
  6.737200801452457E-002  0.331333012836574       7.837465816185858E-002
  0.485310512206684      -0.411436257214246      -0.474610749830380     
   2.10397801054965       0.779156900276471      -0.191759877990688     
  0.398037009651367      -0.528652725604616       -1.91745804670747     
   1.39174653932633       -2.38526589060715      -0.159689063555125     
 -0.339696260643185       0.855349942272291      -0.731518089585076     
  0.337277035134521       0.829160842469003       -1.28303368711546     
 -0.651262404165036       -1.38340999138090       0.372194197456144     
  0.291943042080354      -0.383764425814030       0.755452463491280     
  3.116174486213196E-002  0.451415346901107      -0.862534799253758     
 -8.187961483140729E-002 -0.128567241814059       0.809139115794583     
  0.229694724187290       -1.01050085714540       8.868401934779911E-002
  -1.23720986924297      -0.716132812459235       -1.62015345764095     
 -0.470836534998106       0.562324031925836      -0.718462609397317     
  5.685635676310175E-002  0.593837367013978       0.183286733595877     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.9821121113403       -34.3085525528456       -25.6128276606065     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.1506295038380        14.5595159776244        23.6952029296653     
**************************************************
     Configuration num.    645
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.495896448157537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78887646919034       9.757219208948101E-002  0.102437763344731     
  4.997700837721631E-002   8.04762727209131       0.152020652648788     
 -4.207353165488645E-002 -4.582532246061077E-002   8.09829245209692     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20768184593656        4.81149419446062        3.66559393963949     
   6.06432277878792        4.44819804581217        3.74967243657437     
   1.86170860126916       0.523514076925185        3.55847199713298     
   2.11521249165681        4.58451001853697        7.85223662321388     
   5.46561803877701       0.590664158927714        3.58216054342144     
   6.13620349223133        4.49201036376398        7.85745728563859     
   2.10312914374722       0.676809587413330        7.59718912924686     
   6.03218806622046       0.619773807586526        7.78865663134817     
   4.24662340034722        6.73956110538239        5.90078548654897     
   7.79474563549444        6.63841805091514        5.84972182093904     
   4.16568062647326        2.64851939173968        5.82236596760114     
  8.364060244980935E-002   2.55173796883328        5.66179037666762     
   3.96871698974914        6.52302709674383        1.69741398294349     
   7.78702230448948        6.86386475671299        1.69245947850115     
   4.00113937635400        2.75664840165683        1.69643073130907     
  0.109643500908462        2.67458105554022        1.51932941363606     
   4.18032644077943        6.25962661017072        3.71831705075036     
   4.44471647480903        4.51666710712702        6.38541139999512     
   2.10050259454825        6.39096799893894        5.51696623634100     
  0.127643403821673        7.00359808257384        3.54076747320074     
   7.62806004633003        4.63612055119561        5.48976235212503     
   5.91079095656302        6.97611538871380        5.84981806007107     
   3.82253428790978        2.93238083396144        3.53624076132124     
   3.75666882353689       0.580549128208704        5.39957800151647     
   2.07603893077195        2.75502965542468        5.98887689944700     
  0.293940625376762        2.46461406038426        3.57842992477959     
  0.174770680621553       0.329784868433500        5.99297442955852     
   5.74546358869016        2.50893168263390        5.55087740180454     
   3.95320300100741        6.87750209448838        7.93180462506917     
   4.35000937442873        4.67626546692840        1.35683360730361     
   2.08811662485747        6.42511987360640        1.87647633020366     
  0.109114730396097        6.16923875152731        7.63764006267665     
   7.52415941434139        4.73467536274284        1.87317843571355     
   5.85489406650143        6.99221863211913        1.81261108967841     
   4.25342556730546        2.22382572645503        7.90247837391680     
   3.65184074610913       0.559049077024095        2.10723281092852     
   2.09911235229056        2.74472010839300        1.38375854975185     
  4.644657149584374E-003   2.79585792894842        7.56959078192846     
  0.426537607717250       0.795512449171614        1.12888021464410     
   5.91654455016717        2.58449792058509        1.96186251904575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.185967876649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.685541194060409      -0.485984292672694       0.840568477357134     
 -0.502487002662929       0.424161117587650      -0.755459312477771     
 -0.584666619852048       0.420915708477170       0.427321764707753     
  0.487354439312804       0.114884799845367      -0.747933784534854     
  0.818777282567175      -0.253585912184676      -0.128508448881014     
 -0.611581220285489        1.00216330946998       0.216585645940112     
  0.431523054340594       0.297789034340828      -0.146622867087185     
 -1.329654815863475E-002 -8.962852582971942E-002  7.893971730000558E-002
  -5.08727195562564       -1.90475077961943       0.273561925592364     
   1.31579878193945      -0.455018062547875      -0.928347583925151     
  -6.85048333655212       0.494224619803748        1.44157473990440     
  0.504945298474471      -9.921072693037070E-002  -1.03604981571262     
   1.11641837245298        1.44276019650789        1.34316156215283     
  0.704028233833492      -0.925100871058608       0.955017119057383     
 -1.281142477827000E-002  -1.00038856325828      -0.465968858643335     
  0.739075858387235      -0.340142623022907        1.40542391967140     
  3.836018635797460E-002 -0.231113501284053       0.684785112508967     
  -1.78259041546915       0.555258006812979       -1.32186924074439     
 -0.148741927701489      -0.346219839510811       0.447803813115855     
 -0.875840930836383      -0.194214304854391       0.332090482284608     
 -1.645640521681687E-002  0.157622761224423       3.215909322021507E-002
   3.31337473444694       0.200479685751813      -5.724823096209544E-003
  0.127183866107496       0.721992342548540        1.61428299637597     
  7.913496418212157E-002  0.627887646599163      -0.326036056382541     
  0.182750346676387      -1.463126373661006E-002  5.900878632887988E-002
 -2.096273281179719E-002 -0.190512337611512       0.514115335292275     
  0.435751075230784        2.13612760648821       0.308498175711305     
   7.09014586883819       -1.23431302163623       -1.02481534293055     
 -0.253714812780727       0.915574401356280       -1.66385059400448     
 -0.760102948762075      -0.337850394460507       7.720011740852402E-002
 -0.999208865609634      -0.517836238604952       -1.03109340208881     
  6.323775283055846E-002  0.249476640431228        1.19467569201864     
  0.894182975722136       8.017388362591249E-002  0.173778457093566     
   1.44208303041253       0.735079044793618       -1.10013612547010     
  0.197215614263262      -0.371404738065688       -1.10127372386456     
  0.497649174459001       7.207140794063917E-002 -0.671422611825897     
 -0.592633764417898        1.11654305103955      -0.587924439459482     
 -0.317698829269108      -0.221609622389434       0.796030094896246     
  -1.12675482112634       -1.72636471066853       2.811127045680034E-002
  0.755843063160174      -0.820060313373031      -0.194491711818630     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8104571139054       -89.6421071145643       -77.3429929330426     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9394516422489       -15.9325602809986       -7.16502855902571     
**************************************************
     Configuration num.    646
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.495896448157537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73517981139052       4.120636263077752E-002  0.103156168313805     
  4.851902023917473E-002   7.88294259417507       0.233270018560833     
 -4.143978047808989E-002 -4.513505827564140E-002   7.97630834071693     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05957914938408        4.68887146614618        3.79619600218636     
   5.91926523935189        4.21306992562604        3.72550834822161     
   1.80048243655636       0.427167748666578        3.55811441622614     
   2.14121665441790        4.38397155527804        7.75198326751413     
   5.56453276962573       0.439717478845756        3.61572000250092     
   6.06457472975525        4.44870449342740        7.73345323115233     
   2.19413258058434       0.587960962913199        7.66487381448142     
   6.10869413598541       0.517056100926174        7.53178639320173     
   3.86012243910745        6.31389807814161        5.84150882494962     
  0.282397734099195        6.42961725792659        5.78629573059860     
   3.86138220065568        2.49092932528514        5.85450213186809     
  0.257403041079335        2.42250461345777        5.70444848308740     
   4.20056419875166        6.48209466374940        1.80643843936883     
  0.352341871871909        6.21477466270547        1.81537024352520     
   4.09528417192112        2.42681018875706        1.80883335604400     
  0.293238416032921        2.32564806989521        1.80030837990125     
   4.10721341868471        6.30728676393500        3.74593463286345     
   4.00210959400949        4.33538616853475        6.11341143115407     
   2.03702237732694        6.27181338143967        5.66564224304852     
  7.758535024685050E-002   6.34977738938969        3.73850990607659     
  7.907724708418905E-002   4.37897455698635        5.54511623982147     
   5.98613289103992        6.57602343902080        6.07902759624213     
   3.89027669690152        2.83011659706735        3.82275933902342     
   3.73638500887451       0.536606475683365        5.44676688522597     
   1.90747927660068        2.58631658137810        6.28857496195808     
  0.979140748641570        2.50425589840381        3.64762673421943     
  0.605834272715975       0.546965141366525        5.93109449303233     
   6.00793276164247        2.18096158053810        5.40505353168052     
   3.76665454170275        6.79866705394883        7.83841633018545     
   4.41708171934620        4.29812475549138        1.57305137491245     
   2.32281534664502        5.83210409671859        1.81990889877710     
  0.282375063965437        5.97181818044065        7.71566769506384     
   7.67690628178463        4.32327993111538        2.06971377460366     
   6.02053612227808        6.81743629667269        1.68671576786995     
   4.30164724083439        2.25271111771531        7.84375714327320     
   3.64357463230267       0.487001947062450        1.93796973025753     
   2.18274480680255        2.78687148493837        1.59781599817752     
   7.42384631396104        2.67480969340025        7.95295427621226     
  0.590529479117295       0.275027720107809        1.59573896406580     
   5.99598381371994        1.93873602903572        2.11131569362730     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.111878499672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.853446323051471E-002  -2.57784732131838      -0.776407470258121     
  3.396528600426652E-002  0.300233693171999       0.234772770254700     
   1.75152226374052      -0.288819577479672        1.04746809345790     
  0.145127355575465       0.442528428945201        1.42962892823380     
 -9.142055996814681E-002  -1.33008479497961        1.28241658059792     
 -0.489793868839628       0.341117694057800       0.331247042849901     
  0.264975582474138       0.115250263574610       0.765399450575372     
 -0.527798562027282       0.228703266428861       0.440672718962084     
   1.95019606421314        2.13996702596474       0.427333886454650     
  -2.43238987294916       -1.30185587765513       0.333749471104760     
  0.981073856998905       -1.57825707673870       -1.21519108743493     
  -2.19889116204206        1.07325479571711      -0.656560657404906     
  -1.54614376842618       -1.25523224258977      -0.727171794661836     
  -1.19374710763035       0.728137499286438      -0.812563326041174     
 -0.948796204109078       0.174226965393057      -4.440535764909997E-002
 -0.273232395344391        1.52850322102100      -0.872572570120511     
  0.257661600083532       -1.00279461171160        1.36107510790126     
  0.296122218490678        1.39178556241839       0.115803229792580     
   1.44909685554797      -0.271950737113400      -0.100703749579121     
  8.336480541706912E-002  0.690192893297657       0.630157133255743     
 -0.582355630287835      -0.116086834389256      -0.144140110985051     
 -9.338842035467203E-002  6.862555994798580E-002 -0.185173516838751     
  8.530769451547227E-002 -6.446967422808822E-002 -0.254929258554004     
 -0.129672940741493      -9.126840698361215E-002 -0.207484572889921     
   3.29839905044304       0.272955655064805      -1.505672347068933E-002
  -1.91507074942213      -0.670948876499420        1.59499282214970     
  -1.57307126205965       -1.27853483860063      -0.535109399252963     
  0.320269377945500       0.303534510905011       0.123232437020434     
   1.11197457094732       -1.26202423955123      -0.177346731733310     
   1.28499298176791        1.51811677226359      -1.794936471147751E-002
  -1.42127179536904       0.952783972806489       0.173832498765934     
  0.290558976075635       0.717268850112682       0.894971013437280     
 -0.390414994457341       0.421548845435721      -0.165265945123224     
  0.651853861129899      -0.365539499417845       7.477420751316391E-002
  4.442585607792428E-003 -0.932899193875780      -0.781472715075665     
  7.619657209384847E-002  0.268647732707764       7.511646404482672E-002
 -0.449751846373414      -0.616444481628186       -1.43595126922901     
  0.898086083791774       -1.28019059348820      -0.849008206210581     
 -9.484008481749751E-002   1.16909383312559       -1.12712974032902     
   1.06222939723463        1.39282685173363      -0.187720969035458     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.05694100553609       -4.46707042220131       -27.2628679282131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0822394393853       -23.2403237223385        2.32882801536624     
**************************************************
     Configuration num.    647
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.561998153482174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95315877676021      -0.309282922829058      -9.606660354602954E-003
  5.047836816539608E-002   7.94972818333862      -6.482869157399249E-002
 -4.094364765162130E-002 -4.459468417708576E-002   7.88081294105684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.40160910852704        3.71798144029525        3.88568439257154     
   7.48727566871819        3.69402476234324        4.22165065697946     
   3.30603154478107        7.77617159944730        3.95282767972667     
   3.32290108634103        3.71928411999310      -1.407254763887766E-002
   7.46108401623761        7.36184465983362        4.15688180728088     
   7.16113919051156        3.57336741391174       0.166483540030316     
   3.54068606057256        7.51408031033257        7.60324396958791     
   7.58707174033625        7.63454397829681       0.221470165829603     
   5.40417869993449        5.58178645960616        5.78170751152692     
   1.50772708610158        5.67818187196214        6.12781626412826     
   5.35252222918280        1.55622969377335        5.89036922458978     
   1.45227916890284        1.69721248581567        6.05695829768148     
   5.34697241018733        5.65016443844911        2.02725007333068     
   1.36572822717903        5.75552419984826        1.97795871165672     
   5.49220979573815        1.72510954620747        2.16173264182550     
   1.62678057890265        1.64801993696547        2.24353231949790     
   5.37165588986598        5.50534847757205        3.86707305061762     
   5.71724883125872        3.73504810444486        6.01146484313495     
   3.39337982228690        5.39354469967465        6.22877507230559     
   1.46739397102500        5.55425859652888        4.08826587717480     
   1.12650942139551        3.76473362742250        6.42741446298741     
   7.47180512763414        5.70715393485343        5.91125014012977     
   5.83765760409470        1.75236976992433        4.18542082450985     
   5.26263912734697        7.60516864180255        5.81686964230356     
   3.30555099804792        2.00312515290892        5.62207599242938     
   1.04692068193032        1.83713745640550        4.12209852114781     
   1.85383764586129        7.62782980620338        5.89707193184654     
   7.44880512962427       0.998675286431928        6.33896475670374     
   5.44411651081981        5.55518674164676       3.019218851292289E-002
   5.08467334676224        3.71782943035919        1.93851191556613     
   3.25686973931811        6.11732947350728        2.11065825672413     
   1.26912025510288        5.90382904329143       6.178251925369904E-002
   1.95713796217295        3.53126414386057        1.91124788047802     
   7.35829332460103        5.15931888603634        2.20901868020838     
   4.88413116902061        1.41895630757022       0.123838102200867     
   5.91279175646642        7.63711675694215        2.09319907641964     
   3.56874150347619        1.73882278890144        2.87529736214180     
   1.76633103874428        1.51574942348350       0.227991643309722     
   1.15631232769051        7.73888411427760        2.32098022372128     
   7.55608375481735        1.87264035872718        1.61062972933499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.733276627914     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.864225984667264E-002   1.20855106789573       0.377621482511863     
  0.101146043996220      -0.412902983359454      -0.183516716127416     
  0.268945793433922       -1.05416765378862      -0.119339394693083     
  0.162092731976981       -1.07890012935134       0.225172124073020     
 -0.127784822811024       0.798489479892904      -2.496911504343064E-002
  0.543859697179390       0.852685371716269      -0.270436886397901     
 -1.312595311981087E-002 -0.211439259485278        1.48434294691925     
 -0.301984287176253      -0.147826458550443       0.241191902460222     
  0.297564717902367       0.162170771267421        2.19326196540885     
  -1.64329778033718       0.220561575360574       -1.37635016844748     
  0.290258089308656       0.432024089321583        2.00122586104455     
  -1.04006678812496       9.360667832624585E-002  0.768145619290531     
  0.627220793161787       0.249332523356151      -0.876890167911337     
  0.325161825539738      -0.164265467735638       0.894140750737857     
 -0.144216698366977      -0.879474397448307      -0.201299357645546     
  -1.67842345360549        2.04970309773197       -1.45201095687465     
 -0.446069140756103       0.357823119051162        1.37167021420489     
 -0.301918146796644       -1.58878171642867      -0.136854209951789     
  0.769863382361492       1.054184696950144E-002 -0.778277012378822     
  0.225701593479279      -0.472256170282523      -0.139466754685645     
  2.186567002699430E-002 -0.983727058134989      -0.818917013613035     
 -0.641225404584581       0.370377475913071      -0.621209122575032     
  0.661219240745644       0.130645330881805       -2.11240068934595     
 -0.906877060111223      -0.955191842518151      -0.718270168722805     
   1.20420805749717       5.637730411990981E-002  0.737216821238134     
  0.279480142322177       0.209259526105716       0.163481925845044     
 -0.107332972608257       0.488470360521052      -0.528071414365832     
 -0.383546979065565       0.902315489176884      -0.435114277677061     
  5.915380325293119E-002  0.925891316627240       0.350172162391270     
  2.557263327144900E-002  -1.16427099934518      -6.212545077662224E-003
   1.28292606222236       2.782034199479899E-002 -0.621854609468489     
  0.388481446927705       0.257804135438780        1.79480298103174     
 -0.381489968855610        1.12876088020225       0.560615930655557     
  0.486456821847878      -0.218563629730617      -0.384819976328151     
   1.10873618394297        1.43581919136296      -5.174587537626865E-002
 -0.579598498987094       0.271990387972140       0.267273966027828     
  7.962841820124637E-003  -1.65013680146540       -1.45675094473942     
  0.734686924941927      -0.780391564178585      -0.582482504017708     
  8.985039395175912E-002 -0.416999581212812      -0.172057640809070     
  -1.24924351161508      -0.467373803068505       0.630115924730932     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -54.9228862231923       -54.7126302799130       -55.1074288923912     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.2216015731225       1.321528724709454E-002   3.17850807552889     
**************************************************
     Configuration num.    648
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.561998153482174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71956482725452      -6.927187759555947E-002  6.499840971380284E-002
  5.053414871649616E-002   8.08528895927251       9.008162522471638E-002
 -4.092928621821400E-002 -4.457904210240470E-002   7.87804865953636     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.97549101318676        2.79212832068940        3.30846045540414     
   1.29215837908198        3.02932493521734        3.42146700472172     
   4.96211701635516        6.72126536041320        3.28824803131608     
   4.91729342451592        2.81082363366613        7.52742886352633     
   1.06244263194066        7.13484933907285        3.54081966737653     
  0.976675044180722        2.77084855750985        7.45280028474389     
   4.96265653843515        6.81678162151707        7.32222564359891     
  0.917522493727636        6.81620789533023        7.46044855974419     
   6.84097492145498        4.67366101629284        5.38370698504643     
   3.04082918086203        4.74998538907505        5.32889290660887     
   6.69700161125795       0.853067894810115        5.24031633957549     
   2.95900200211095       0.903775915986186        5.20503948578822     
   6.91981635881030        4.84595588503219        1.45236021452604     
   2.95844868757077        4.75156751722924        1.26650918266579     
   6.81111756279008       0.713200268139064        1.58538883280568     
   2.86494294921597       0.696506551285568        1.34689154733564     
   6.94192739267697        5.15067684698235        3.51900119336231     
   6.75107739598055        2.74364358765776        5.03910411743452     
   4.89467476117513        5.05403109567372        5.42343819145291     
   2.92237108145523        4.48346938201065        3.27314930789107     
   2.95909847690124        2.73736434200779        5.64152699478229     
   1.03332286817123        4.63697728191914        5.50499055378497     
   6.41301669438318       0.525232357283212        3.38763173758064     
   7.03323599654386        6.95871374001932        5.81579517278428     
   4.74858984095921       0.741129089168756        5.46977461238604     
   3.31832660708224        1.15382098249054        3.27170490655560     
   2.90121464252120        6.82405054403442        5.01166171597283     
  0.944895759874909        1.13397083879155        4.45615170246625     
   6.86640922746499        4.23168072333789        7.37875255159086     
   7.14140581932149        2.92217881878353        1.83222402143104     
   5.02131376322180        4.70838489894823        1.47087947448200     
   2.91227497819619        5.18074377847655        7.15202433449556     
   3.02839966012834        2.73863813058554       0.981704599033197     
   1.10821582047711        5.19372589045793        1.36151972386828     
   6.96585313900614        1.35330731413969        7.24936284564933     
   6.55496679021129        6.85453179229917        1.08130209512363     
   4.90780036759061       0.689266443155501        1.10719180962394     
   2.71386280969120       0.225342661473867        7.15495624806216     
   3.26581226188422        6.67681315246664        1.54249836136305     
   1.00323502776293       0.770367800779959        1.50225046936027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.853741050400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.515712742722334       0.152593073246402       0.429177548286305     
  -2.21716819683117       0.106964673879499      -0.434500480474042     
 -0.976277184026942      -0.145148811477381       0.188867556721209     
  0.548912353366085      -0.710604751769207       -1.51166244977857     
  0.334799753498572       -1.50888369568886       0.220199055196999     
  0.625190481225234       0.823702579004071       -1.05635430378307     
  -2.21921763138999       0.468212665698995      -0.981477573037763     
   1.53708319831285      -0.116582343831332      -0.790966056539305     
  0.432227355028444       8.987652222642206E-002  0.792660394679264     
  -1.50894508890891       0.943264726347738       7.501632632019510E-002
  0.600619482121102       0.502727021693652       0.935161046420049     
 -0.102875433996616       -2.23651393122334       0.145217618943198     
  0.195067631461569      -0.597745853119058       0.506469213353036     
  0.997450987540594        1.67580264397165       0.122684254652796     
 -0.301438740642783        1.71528991347558       -2.61908477809833     
   1.91784539975031      -0.299892970905848       -1.30699216614870     
 -0.230810927931136       0.811441704865159       -1.03280993800334     
  -1.12648549100586       0.999752334646293      -0.660490436685062     
   1.01414112794412      -0.510599516337294      -0.516861925736103     
   1.98277535089727       0.645811315913305       0.332577282101803     
  0.314133465093636        1.05841238202023       0.352323088467551     
  9.785035017043629E-002  0.238936695694450      -0.823096330842901     
  4.319023038917779E-002 -0.925274833192046      -5.848119850070074E-002
 -0.102472954947855      -0.198377119867469      -0.483253945585456     
   1.35698746144904       1.940993639104306E-003  0.902545137109421     
 -0.485588189414336      -3.136957983796696E-002 -0.525761783515235     
 -0.446054123995746       0.411218238919271       -1.17699370260155     
  0.333908980072677       -2.04750992003149        2.50698190172344     
 -0.528114000998596        1.22907220333491       0.214705194505070     
 -0.731321208756496       -1.13128159279662       5.889347037306400E-002
 -0.895745292633849      -0.911340349154703      -9.588948002272536E-002
  0.716629214826428      -0.754032015641254        2.09020121089769     
 -0.606367131746019       4.607248061944191E-002  0.753706689901846     
  -1.01221863979167      -0.158158828733532      -6.215315262708998E-002
 -0.443314981405641       -1.83880301107610       0.233484315510694     
   1.76551324514653      -0.311708036491589        1.20965753521157     
 -0.100269870647282        1.17420654408640       0.191777313469057     
 -0.657650931314235       0.896277682820162       0.843393311304873     
 -0.458883403135509        1.22330498363726       0.726623298857845     
 -0.172405583892709      -0.782473162719655       0.306613802358823     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.79085669206479       -46.0693578025720       -38.3083999869589     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.8836744649879       -7.24234547112056        1.87555630144316     
**************************************************
     Configuration num.    649
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.561998153482174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68260434849332      -0.218977446619862       7.380751237819846E-002
  4.895808361859066E-002   7.94866567760816       0.228520279431013     
 -4.019234052320123E-002 -4.377638131349763E-002   7.73620171859962     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02594081506186        2.56883150151601        3.32010881943000     
   1.24435015868411        2.81279682758266        3.32942553065501     
   4.99211841090838        6.55527899568261        3.31209197550210     
   4.81066111683710        2.61194814196263        7.21274860709503     
   1.02668372626193        6.81640201124834        3.53813387409685     
   1.10182862986473        2.69614175160784        7.30201136200691     
   4.83360303116954        6.78366175153870        7.34243707229860     
   1.01995320753516        6.75015628780334        7.33701973445096     
   6.84653577412091        4.68253036645046        5.21239112116935     
   3.00944187522713        4.72948640448581        5.31255723479759     
   6.74950712407647       0.711120202358065        5.23750959271109     
   2.89977088073856       0.694969017909919        5.15723783577707     
   6.93585347538459        4.65460891612084        1.41836175324742     
   3.15256930947645        4.68663050722251        1.58691745103378     
   6.79783414219703       0.759293279707333        1.21439722430911     
   3.02083556583467       0.602057219062579        1.32346157092309     
   7.03116497868818        4.78477526887254        3.35633783703028     
   6.68541627241906        2.58278574594904        4.99804935893045     
   4.94521380598838        4.76409073271814        5.04853271331277     
   3.11746580582726        4.33228442641323        3.41311451591041     
   3.08999035708187        2.70322634224550        5.54548562092384     
   1.09782520638572        4.67277943240997        5.14999942499649     
   6.43995933151715       0.539999538669235        3.21180237967097     
   6.90680919148175        6.55560261944247        5.49426299269740     
   4.77433803109553       0.746660953273883        5.58297861988088     
   2.96364725889248        1.00228593307785        3.29400632571112     
   2.92820342310716        6.52824388645978        5.13396629565698     
  0.884670916709764       0.873790150069990        5.39392904287192     
   6.55111826293093        4.89512162719756        7.17005261848805     
   6.95636833117312        2.69388300584471        1.36050250829361     
   5.08518667705944        4.35341815686410        1.56514570597765     
   3.30054974369180        4.88495436682969        7.24877699728263     
   2.76199780704388        2.62547466852699        1.23769683397174     
   1.21312100825382        4.52969821886805        1.10568573505395     
   6.96827445490031       0.725333336073715        7.10250738791098     
   6.79439311933448        6.61787756838660        1.34115893182813     
   4.86450945903293       0.836522990794325        1.00593371866309     
   2.56972840738257       0.640934302658010        6.97813576014267     
   3.08754649787264        6.58517661606532        1.86212689597202     
   1.08804846693937       0.469189710067443        1.35609262720900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.949691705609     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.373078856136554       0.688063495171644      -5.552333939885206E-003
 -0.414423505416786       0.375329964522709       0.134812362091507     
  0.275310828566280      -0.632599019442073        1.02070314805434     
  0.168639484528142        1.77935297114831      -0.533938114445268     
 -1.961206459972148E-003 -2.051396247263177E-003  2.343590059647386E-002
  7.251969890804175E-002 -0.126829651686892       -1.20360613063273     
  0.741454946466880       -1.54326703250924      -0.888340618407089     
 -0.486069014256326       4.024811865117093E-002 -0.426458231740610     
 -0.328995528466336      -0.783803944684264        1.84610536384350     
   1.28148203256958       -2.31118348191083       0.424437489159892     
  -1.30234820508204       -1.12112985415517      -0.580541852078488     
 -2.410503550810295E-003  0.505568924603651       0.647519013688869     
 -0.436718898380879      -0.447180402665769       -1.15723600423315     
 -0.839357951335096       -1.27770356588786       -2.13213303077319     
  0.507199785909151       -1.24048908384056        1.47197386966657     
  -1.69466544055720        1.21569426798903       9.326726776766009E-002
  0.253088279373448       0.253499192364386       -1.18042832331346     
  0.415287231778569       0.797629497141152       0.464935037477539     
  0.304045417167768      -9.012564300841537E-002 -0.321005987984552     
  -1.17598170340834       0.125656197299516      -0.749268854361598     
 -0.503901937083647       0.364478637469809      -0.289918335411316     
 -0.279240843991618      -0.443881153505477       0.589884045792336     
  0.391210372226693      -0.219738873303565      -9.971701408194748E-002
  0.423562216619772        1.88807193879336      -0.903689721934307     
  0.270340222210696      -0.904644536052622      -0.948658611616023     
  0.482290141764378      -0.229242234504930      -0.308381135348098     
 -0.125627335677964        3.12291449259374      -0.532513683492864     
   2.19465663697280      -0.168277861089172       -3.08633193971580     
  0.688297223125573       -1.52936149314825        1.03813818448932     
  0.195466141366211       -1.18950504942939       0.487388555645000     
  -1.48009718218918       0.549911432338948       0.462925142659235     
 -0.420090429999746       0.334912773911713       0.809961132839726     
   1.25823575243550      -0.478141246911403       4.131719171900747E-002
 -8.833667571998115E-002   2.01104720084433       0.971028097701425     
 -0.810542792905681      -4.641936666848841E-002   1.06529925327530     
 -0.574269159789367       0.717189130396535       0.459016201257541     
 -6.881128081714949E-002 -0.469470666148218       0.419611210118292     
   1.24219056953409       -1.17250309959472        2.62862344376866     
  0.486865990886616        1.09797629143592      -0.173776409473440     
 -0.243567659742859       0.570268521189476       0.441952855655971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.9349461592525       -12.2170943906824        25.0391312520484     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.0980897594629       -20.3969365222958        3.96791853762161     
**************************************************
     Configuration num.    650
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.561998153482174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83632720120275       0.152084057618549      -0.313383867882377     
  4.948554745146112E-002   7.86200705474886       2.035300050354089E-002
 -4.045657534750310E-002 -4.406417854753786E-002   7.78706150619673     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.78296930341349        3.49012070670349        2.66553089788175     
  0.868166208615770        3.27202452223021        2.99979847216760     
   4.79208201784067        7.55266857020267        2.81000234690827     
   4.52750684136864        3.29578962585284        6.59467048792898     
  0.895954496578197        7.42535980918059        3.07905273555680     
  0.762461877618818        3.23021854060994        6.72807329199485     
   4.48690788138644        7.23717227269230        6.55501167872424     
  0.552100523571414        6.70673622942141        7.09074070435042     
   6.59832501217871        5.33303725229909        4.51127083215912     
   2.70812447813170        5.29175909069744        4.71962603660768     
   6.62675026899453        1.42230405825594        4.51329009598985     
   2.78327398295237        1.32120549867589        4.71851273379295     
   6.65716743703021        5.37607593744381       0.741101694784397     
   2.74890697463320        5.30709052765605       0.875717211109782     
   6.64429018015336        1.35568626557706       0.598898215089844     
   2.64930911186542        1.55393855498059       0.874979612957479     
   6.76362164004194        4.77386323433778        2.72223569284676     
   6.52111626917667        3.34025641588035        4.85233539126648     
   4.69053198046078        5.54686734201113        4.43223961003331     
   2.39442509408936        5.36799527684970        2.81991642388796     
   2.90575031285666        3.30818322818454        4.38012106242848     
  0.662570198844894        5.33552333666003        5.13473128394746     
   6.44977887570181        1.68993606244250        2.55378102078540     
   6.67893358455469        7.24240881028520        4.04530741590972     
   4.71976458530147        1.29329561546687        4.92548494374977     
   2.77736060449559        1.13091394547835        2.88124448694460     
   2.55509789665814        7.27911613893991        5.13396804683655     
  0.776673057158532        1.49495770618994        4.60740623633564     
   6.66081307340018        5.63110187711189        6.63071139726386     
   6.34781887239421        3.43051411044545       0.321357160163396     
   4.71217032368124        5.53407950019695        1.04698110110062     
   2.88575599781509        4.82427783028386        6.64912356207840     
   3.09129301279138        3.41316293556100       0.996431784234933     
  0.804137712116391        4.85897754972199       0.667400391029578     
   7.09767060866017        1.08540372701325        6.54306294277439     
   6.93153146262130        7.23240029258122       0.962923256145947     
   4.53105302822693       0.995194730422802       0.493735782472619     
   2.52843232311850        1.71767560217402        6.58128980193424     
   2.43125123212908        7.32119313419537       0.843610012491262     
  0.739806042110433        1.62626207459703        1.32753753993672     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.136096536364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.485546396199110E-002  0.259940202493313       0.280333909877846     
 -0.200494216405087       0.599834942848533      -0.735910123261416     
 -0.697177505432987      -0.855041609033789       -1.82504500317425     
   1.17833014178914      -0.920059011781425      -0.307143046158822     
  0.310276898637301      -0.521460627566118      -0.754791004109888     
  -1.15863262027332       -1.06320037048330       2.405801852883650E-003
  0.111613763549337      -0.446048047893026        1.03795490066990     
   2.83463757663008        4.11624973482469       -1.62870355206154     
  0.260053298039753      -3.424445291615789E-002   1.19465397251441     
 -0.184187097805668      -9.037750034994933E-002 -0.137713502181587     
  0.730922327483840       0.443325790286219        1.41012311571027     
 -0.902840857108897        1.45761499278244        1.19683866431461     
 -0.821661905656031       -2.00674369704804       0.910519335946670     
 -0.115162943807169       5.240436636814105E-002  0.702176175524426     
  0.270853345137046       0.889624256442200       0.175124192298656     
 -8.188491013673563E-002  -2.17178845492833      -0.679154866386107     
  0.389422610290718       0.880288739066764       -1.44385391324973     
  3.224930843637167E-002  2.329447769295766E-002  0.348359668538007     
 -0.604375806729094      -7.034865832495628E-002  0.235188297574513     
  9.760800271652051E-002  0.813854998698471       6.647571107890378E-002
  0.141950897919475       0.337243528785218       0.144826989589291     
   1.22599573891477       -1.42077917176087      -0.951168642849559     
 -0.802481302759390      -0.410137072539573       0.137671695867014     
  0.481539238801812       0.914873228505782        1.06308248564301     
 -0.409991661816186      -0.609714969319354      -0.212835115522904     
  0.765607247411532      -2.546041606885257E-003  -1.24057092710150     
  0.452292552334071       -1.10397542762879      -0.282408334653301     
 -0.333718281338212      -0.200349659551792      -0.341870380840240     
  -3.24699698309869      -0.812265915952286       -1.09820246526299     
 -2.681217701191531E-002 -0.673768726181922       0.307343284892689     
 -0.208779787365632       0.451172195781552      -8.981100495516736E-002
 -0.635329405765882        2.07692954999718       0.103083903701418     
 -0.184551214432673      -0.972398180721317       0.220567123779767     
  8.152020233522549E-002 -0.123067503371532       0.991970095911405     
  -1.04263112647531       0.110369331051150      -0.346622123222083     
  0.322541094618947       0.784571477790552       0.659333597901586     
   1.14288827276867       0.763117942451548       0.320800546007406     
  0.513159983918247       7.174302436045667E-002   1.55762353993927     
  2.635872566375898E-002 -0.401978515168331      -0.407334319139932     
  0.323812488345394      -0.145548498428066      -0.584661391050050     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7719684925866        3.65184019061083        6.98140935181554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3772546652937       0.797319602185258        35.9498203637901     
**************************************************
     Configuration num.    651
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.561998153482174E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71376903096328      -0.303538918855932      -4.508066998871577E-002
  4.880758819585949E-002   7.89581977760286       0.193084555380713     
 -4.176680844252278E-002 -4.549124805442369E-002   8.03925452080171     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.45228373419092        3.12964483383810        2.56466163350518     
   7.33501466715334        2.75201329871854        2.25952873397802     
   3.50449327369286        7.11075257471334        2.14821910032973     
   3.43718040132890        2.98968737223127        6.41392465762005     
   7.37696691251447        6.70430546169908        2.05169693564878     
   7.27935494547060        2.72952505265484        6.25315023888717     
   3.37344993162960        6.94992368539930        6.08099400780495     
   7.40272042172509        6.82492796293744        6.30811206864437     
   5.61605935255345        4.97499519704680        4.36605798230930     
   1.55890466508511        5.00747203126354        4.25834032663241     
   5.45725160773956       0.897362830511129        4.31765791035547     
   1.54154208988534        1.09574080372917        4.19157569387431     
   5.44402146835924        4.91070306027870       0.238405955101827     
   1.67532806195369        5.03944239137901       0.346496311251830     
   5.49998507351322       0.793380616204938       9.538273043345304E-002
   1.63563934737121        1.11631781963353       0.168845326219988     
   5.17560702603928        5.17440471634333        2.53376828100807     
   5.83079683859863        2.99871706873771        4.14098856728406     
   3.55413262787694        4.80734853098841        4.73244304088292     
   1.75160351736213        4.87134483824223        2.38948691881857     
   1.23717811882573        3.20575713458776        4.14485415874443     
   7.46498168730616        5.35262933544257        3.96984082235493     
   5.44664815750473       0.769104278865144        2.07094142540673     
   5.48205027728740        6.90485569555568        5.01809720552125     
   3.42863664412680        1.28957184093145        4.43068152312723     
   1.77267736206570        1.00798291642621        2.29768121773257     
   2.04472736044130        6.98337007938724        4.29953152880674     
   7.42431445855828       0.660255938458960        4.42609619764673     
   5.93637287243654        4.61606610936433        6.22247889136487     
   5.13578090691279        3.00325316262660       0.677319400115549     
   3.53829515274083        5.28498276636350        7.88627905067474     
   1.59736488384619        4.69792248523579        6.32645998664571     
   1.95300867159611        3.16755791697730       0.238212541756438     
   7.40059093638179        4.51893734271781       0.685974335305462     
   5.43954626912890        1.32211802316842        6.26374114252302     
   5.99468622072247        6.75154724759013        8.13827246961863     
   3.53733373127410       0.126309977455160        7.93914325275617     
   1.46580487748049        1.23473705781551        6.36892018375543     
   1.40167111177480        6.98843754016053       0.179640708573786     
   7.40771065312444        1.00320933248652       0.277608329318396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.904442960302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.755873178172652       0.560154352551082      -0.111783756163915     
 -0.399812774548543       0.267255686734869      -0.354113146575058     
  3.896709775483566E-002  -1.24993119364586       0.442694774233752     
  0.179920398247371        1.17662362555183      -8.282884277615075E-002
  0.168046706769386      -0.101417694858403       0.647601977647667     
   1.47611366075009       0.619661925524153       4.410254638271988E-002
  0.686518843099022       -1.16256710447291        1.08591820732389     
  0.729232588422176       -1.14161999593302      -0.500966384489542     
  -1.07364622702715      -0.452330650398270       0.249341007924341     
  0.949955830377786        1.28233762558117        1.91796529053146     
  0.454131515381104       0.825361209978486       1.508455729964282E-003
  0.876836735826696       0.651824697223028       0.788499997481683     
  0.444141530229054      -0.731463483499474       0.713388543965424     
 -0.314783639430069      -0.232520367026218       -1.39489234003023     
  -1.14610441228503       0.775777765168637       0.511239678403788     
  0.219705111621098      -0.917212942205893       9.459384970444613E-002
 -0.392363156019258       0.776207809648402       -1.60875317423035     
 -0.348751306226564       -1.10135144458681      -0.791688682108630     
  0.679222327519309       -1.23232270060514      -0.845489101631302     
   1.05451405028147        1.09026941719298       -1.66357858299269     
 -0.125933402540684       -2.65095559843629       0.253316820597532     
 -0.170876358578447      -0.255326225833127       0.331015560757899     
 -0.190560597526071      -0.934333921505979        1.14118851755416     
  -1.07632322960162       0.497083082491549       -1.09391473008080     
   1.10637696386289      -9.493627435957861E-003 -0.450557154416056     
 -0.343135292158983       0.426458917020329       -1.36182840613576     
  -1.23481789512723       0.374434805466427      -0.696733558618083     
  -1.05363438035782       0.277446053420073       -1.24632183555297     
 -0.426377452036624       0.345244151642789        1.28871064493072     
 -0.318578078453407       6.390696481188068E-002 -0.882061232499948     
  0.868717767982252      -0.791942525852991        1.07644017057050     
  -1.68051465461573        1.11944930827941      -0.286107267505471     
  0.246094914545490       -1.75396773525452        1.25395098919416     
 -6.484029430901814E-002  0.376959172968414      -0.330121103505934     
 -0.311277932196020      -0.652088939747233       0.299353927174517     
  -1.05270606663321      -0.400352411386317       0.187243300373884     
  0.744432703034015        2.95966467290740        1.07264603641974     
  0.447560901633890      -8.725767038661923E-002 -0.922862560315774     
 -0.777987341726524       0.273815518108589        1.00023371150527     
  0.372965031032620        1.11748459867896       0.235936465653972     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.75548852563519       -35.8681479348157       -27.7356403809327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.8257075960404       -25.1789717478686        10.2800931781606     
**************************************************
     Configuration num.    652
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.598238531159502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98204129688861      -5.953053908399985E-003 -5.903280950641332E-002
  4.761718268014010E-002   7.71066795582712       0.197452660950631     
 -4.107844707190890E-002 -4.474150396275835E-002   7.90675906646378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.56228798340490        3.13996417453538        2.06745571683206     
   7.59236626304750        3.37628709237492        2.26524029002466     
   3.84854734883364        7.13854054589816        2.21433093601352     
   3.84224908014248        3.59399182827233        5.86235508076567     
   7.67004862632753        7.16393323808005        1.90541352247471     
   7.95735990456576        3.74171207544681        6.15434171995740     
   3.48698981787247        7.56861856809383        6.04598308103088     
   7.42688420765446        7.61766002252456        6.22114960617213     
   5.76539336750473        5.48127489487608        4.01459824104268     
   1.74612073934812        5.41578271926039        4.11147101839211     
   5.74377029175401        1.45027934387701        3.89134474084330     
   1.55186868626520        1.43263583074738        3.92256618020810     
   5.67345730151684        5.24112256264410        7.83628373901987     
   1.72704882124949        5.24295679876121        7.91329477149118     
   5.59783972668366        1.46394546783644       2.243397793387590E-002
   1.71637797874207        1.41683225894157       5.109644962429143E-002
   5.61834574605371        5.73614250328528        1.99128172478271     
   5.41247425679988        3.57404004905448        3.69856899149994     
   3.65418755117387        5.70498924198013        4.38228805075928     
   2.18840717695792        5.28112297560888        2.21857954214790     
   2.08810159218260        3.43741084946484        3.90022174622713     
   7.64502408250487        5.16409797921700        3.70874503765181     
   5.65319697888765        1.08457855701440        1.96974224003777     
   6.00440105052752        7.27934623481990        4.42095071615918     
   3.78270946218983       0.973015710206410        3.75500409578701     
   1.40714864618416        1.56966830330216        1.91942331194608     
   1.39219130142635        7.24589533820317        4.00104204967079     
   7.61521280503718        1.68335534678018        3.80919160591460     
   6.04501909694330        5.00663491055365        5.95042918715242     
   5.30813107140415        3.35838845463487       0.479150788841575     
   3.82105843751180        5.69379181620777        7.73384153895818     
   1.99842241578749        5.04276223357599        5.90599158634430     
   1.83952290077393        3.37349686413566        7.96234323510887     
   7.80368678561771        5.12945243098577       0.300592148653238     
   5.54423214473741        1.77791395160341        5.83354177267087     
   6.01949938505705        7.26397340055867        7.88580685429110     
   3.64146387005232        1.30297552453832       3.693994599603936E-002
   1.38045389048578        1.29058862090649        5.95849384491384     
   1.56537023789979        7.24772481163798        8.05449630976265     
   7.49344102166409        1.66763284676393       6.370060793306662E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.776667096259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.307566332891766       0.772135862673339      -0.440245514683107     
 -0.594287934079873       0.323231791914665       -2.06117911245873     
 -0.866389463161412      -0.567410358153021      -0.986654284034212     
  0.870094544739157       0.511567798539805       3.487309589444506E-002
 -6.014897291046624E-003  0.259452191493280       0.643096955148935     
 -0.469847719088940       -1.79866026763984      -0.332212024863785     
  0.403286497761078       -1.43198304633894       0.321316892029921     
   1.24321856245605       2.371487521009745E-002 -0.969962676845770     
 -0.867449213324163       -1.00809573842763      -0.266037147081954     
  0.238688939735157       0.280336848752545       -1.98453671308583     
  -1.19023713053991       0.671411986169234      -9.523380116464801E-002
 -4.743724649734152E-002 -0.316507147656016      -0.761810594668227     
 -0.316200843373571       0.707583816286409        2.27357361103782     
   1.46976444768667        1.10500320824059        1.64535750004718     
  5.215835046877210E-002   1.71101348137596       0.505915236024858     
  -1.59825410988486        1.85917737199989       7.298440878740212E-002
  0.620444375666557      -0.391559251084991       0.215272616748087     
 -0.319163149888545      -0.989831834553876      -0.176343939410841     
   2.15922150479848       0.350302843117355      -0.134678492136640     
 -0.762106296664626       0.166161781750123       -1.40784568978039     
 -0.751354769624210       -1.53805102173996        1.15994852074145     
  0.686927170193170      -8.302580746970825E-002  0.391206746624666     
  0.342884113997259       0.254204806017757       0.140131266955663     
  0.132247474871705       8.017896792250320E-002  9.724728815114611E-002
  -1.25129960034612        1.64385258672615       0.839853858729478     
  0.949659740280772      -0.251972516041478       0.642374240319625     
  0.434164908332668      -5.402813451362008E-002  0.833382462124292     
  0.695986225296218      -3.099131164431960E-002   1.11220033853988     
 -0.261776697627733      -2.493790961861043E-002  0.541158087947716     
  0.779029820080436       0.564553626145739       -1.16221162566368     
 -0.543580683379861      -0.721113910040202      -0.384451779472187     
  -2.42942142744030       0.894739660715622        1.88378003612761     
  0.508791350348871      -0.272664046829752      -0.326484862339059     
 -0.371612519852730       7.626870425577099E-002 -0.492031479127874     
 -2.616424562499791E-002 -0.492780446567682       0.297314446931746     
 -0.738467458403083      -0.970889291444533      -0.353072607536078     
  0.192109536638104      -0.398892733710326      -0.179241248019222     
   1.03487204252821       0.777075653115964      -0.221061507578685     
 -0.715437091892406       -2.04892467559857      -0.130200390129621     
   1.03486700217915       0.394155086300481      -0.721450836564453     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1223360564083       -1.40972570468276       -10.2334305371830     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.27459430130585       -16.2050632593114        6.24705464235685     
**************************************************
     Configuration num.    653
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.598238531159502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97616054672159      -8.944896146402266E-002  1.582887824133946E-002
  5.122073817548891E-002   8.08857423389117      -3.897076160682959E-002
 -4.023081885175958E-002 -4.381829084071120E-002   7.74360800812555     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.16617025096596        3.59016776949079        1.84361630795658     
   7.86215503435482        3.71358784481518        1.98525329056209     
   3.47816049066202        7.79768103934697        2.01922296530642     
   3.81168387075848        3.73095436332950        5.92413954985654     
   7.66953014462230        7.69220766995016        2.06599783156924     
   7.47234105863343        3.68349452692821        5.66906963068818     
   4.21385131535528        7.60207460266568        5.81317505219202     
  4.635799921491909E-002   7.77244589775500        5.84518365598572     
   5.88018483691500        5.68586643189871        3.81633484808393     
   1.81403828429663        5.62494819142768        3.78814546085107     
   5.90359975005160        1.65898020885988        3.89148975822033     
   2.17697700560330        1.84307721870951        3.58685926835109     
   5.85159421901710        5.70820203765585       0.148793817194551     
   1.83059687112077        5.50832625815845        7.64621177895418     
   5.83706523115812        1.69911209289992        7.68400740488777     
   1.85504789591871        1.66974598164263        7.63860316785146     
   5.57308251436296        5.95386753335358        2.04481121937470     
   5.60538299987787        3.71030362053533        3.76418509339877     
   3.79396963095072        6.07026960574271        4.10372982736877     
   2.28779719430720        5.52151923362679        1.78726438671220     
   2.41378795020987        3.68302451302715        3.93912965555616     
   7.89919979756151        5.44020789532289        3.39502581176446     
   6.25816007747044        1.97184736630604        1.83345742673500     
   6.30107024712142        7.76522768519747        4.01389375157419     
   3.98102445301429        1.60404803201794        3.59954952808705     
   1.79503626911662        2.01953841898890        1.79024259716330     
   1.70136518949319        7.75262460931090        3.69506520338741     
   7.73539712707904        2.06331323319802        4.12032681134049     
   5.90276040917185        5.57134361700345        5.76729699553370     
   5.64138658675986        3.77534621919506       8.545130569104614E-002
   3.74798393987682        5.98286447160473        7.38079453401213     
   1.24891786016471        5.77094788285231        5.64352327088904     
   2.07375122528876        3.80005734885157        7.32003261989058     
   7.69921822760297        5.67639822220121       0.346778610299354     
   5.51383149525560        1.67633898451337        5.74097459713459     
   6.01508924423156        7.60443008245365        7.70000317387162     
   4.02810283612869        1.35369718882992       0.132635118479507     
   2.22037462349982        1.54676129450286        5.70966647993380     
   1.49702683676298        7.82228002268292       0.167346510678891     
   7.85978979464966        2.02705527794546        7.39332465009410     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.585214425468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.51694633458067       0.354095259034161        1.26723540232414     
  0.502852636095351      -0.723639849624328       -1.51951349351902     
  0.428923455438963       -1.66691952719188       -1.35472118044432     
  0.644267366135754      -0.245131107591502       -1.91621886201740     
  0.245011253439302      -0.467979158718459       -1.39995310143804     
   1.22677017466283       0.429276913140974        1.46979504344769     
 -0.541650537067287        1.15944273390512       0.236091599376930     
  8.675340146896372E-002  0.344059672047419       0.404769935713583     
 -0.945098341532471       0.626111126098675       0.821537724374754     
   1.68534899947892       0.350150372705356      -7.929684169132997E-003
 -0.527095200620659        1.04631930764422       -1.14940776148869     
  -1.83332151614193      -0.893332535500407        3.59978371770412     
 -0.318852013827208        1.80964934167188       -1.38367514169086     
  -1.08287935125191        3.61394836650541       0.265473292384542     
  0.764606946652147       -1.04085908985351       0.302684302540975     
 -0.383133381825711       0.160316170093247       -1.02006205754088     
 -0.390928107363062      -0.504502813291963       -1.18916123675508     
  0.405102402225314       0.502637462790591       0.215220233245860     
  0.110030929154609      -0.201296039081973      -0.274619838579532     
 -0.133714659252629      -8.505028651658798E-002  0.851678878173237     
 -0.527983685560966       0.930709165902496      -0.326146768015528     
 -0.838255830042491       0.276195112708570       0.683090192272586     
 -0.393964807239466       -1.32395752905840       0.801017998769908     
 -0.210635816015313      -0.287636134525153       0.152000328764760     
  0.521055879669443       -1.17654920648052      -0.858063301912688     
 -1.440312066690441E-002  0.147943517212773      -0.346494888733831     
 -0.459418909545599       0.508232710818023       -1.13088345044621     
   1.03787553450042      -0.755698085521940      -0.699342769628873     
  0.622320945426198      -4.276431207052658E-002  2.504656534709567E-002
  4.491609979509912E-002 -0.336248692552538      -0.570863804714559     
  0.161478586885460      -0.923965293528428       0.430343795762912     
  0.301041263852756      -0.264010331375259       0.750422448765232     
 -0.203253594403913       -2.24630276980757       0.767477531631438     
   1.38421146932544       -1.04315779514827       0.223022469817919     
  0.461382674977201       0.602734219750273       0.928144432474339     
  0.600652818569086        1.35868581035424      -0.471653947592981     
  -1.16271782275835       0.375890984362488       0.945362674133032     
 -6.664711596608168E-002 -0.368258681792951       0.698952757800117     
  0.582721394254311       0.376936014657144      -2.909421582755404E-002
 -0.267380569349965      -0.381078238925156      -0.182525314843017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.5630972700320       -54.8073436535755       -26.9377314921184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.78529559342630        14.0870762226460       -1.81808476212872     
**************************************************
     Configuration num.    654
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.598238531159502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82583104506743      -2.700936655781473E-002  3.204335889252624E-002
  5.023422267148937E-002   7.87518151391480      -0.108642896503274     
 -4.084681019187070E-002 -4.448921150444783E-002   7.86217371491919     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.50401756224794        3.52747729217714        1.92718725023220     
  0.347464877344654        3.84974517630045        1.99890112305168     
   4.32193768058267        7.49409483942937        1.72392709277654     
   4.32844893492027        3.73228857582202        5.58622944882296     
  0.174064858335349        7.69477734850030        1.91709773963077     
  0.459874359115510        3.94618853865779        5.84113079951160     
   4.13712894714618        7.66450159346291        5.83333183761250     
  0.438190281867903       3.773104594466304E-002   5.77222012907240     
   6.04681071354644        5.72613704944722        3.83780507870977     
   2.31119621620697        5.75542057864556        3.66943302986267     
   6.18960044729751        1.75394169342149        3.89188918384653     
   2.22921853172306        1.76703063153137        3.89266477293283     
   6.19437036711381        5.75944900969349        7.79493054326552     
   2.28398913476935        5.74867984536876        7.70826066518114     
   6.28798280826607        1.83669412299515        7.85574892497966     
   2.21973416703371        1.89146214521329        7.73605445810841     
   6.49333438125072        5.86297298237491        1.91937538603160     
   6.39885644377445        3.81915804807435        3.91614634048533     
   4.20849558975740        5.23716126542729        3.58521299820815     
   2.17674160676538        6.30302270437713        1.73948496549779     
   1.93285435951593        3.88211963498511        3.75012329365323     
  0.337001294851090        6.18436646778690        3.89066773834371     
   5.93191684560869        1.84511860665278        1.98019199131406     
   5.65497049366513        7.56462937602307        3.86180612523577     
   4.25446454460510        2.09840262643116        4.10746137396437     
   2.73992021552884        1.34913088532087        2.26401058571424     
   2.42186433156339        7.66210752213033        4.18509988717571     
  0.230821639510784        1.53386441948484        3.79560700206134     
   6.00751306527598        5.72947467155685        5.76699085015424     
   6.55899853073829        3.82112557055287       0.264764457413087     
   4.31373918269525        5.51051776008712       5.201774052285516E-002
   2.53222124333270        5.54729197597581        5.83108511153021     
   1.84431891562273        3.80266553763777       0.420442383374480     
  0.366932959961932        6.00074864399810        7.32691761742249     
   6.57863358820297        1.89193197140069        5.85365084083132     
   5.79311445711325        7.77985235518950        7.74208253532943     
   4.10516059389518        2.20203171083375        7.76116171508963     
   2.07563670133218        2.20807588015074        5.69495711618231     
   2.27369835062927       3.702605985906449E-002   7.34795839452942     
  0.325044077843168        1.74168515528750       0.435849221814882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.771518250105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.61349952373580       0.922970141171585      -0.670779211911305     
 -0.934270006879931      -4.345674082983197E-003  0.670623200215422     
 -0.382383060634946       0.486958903983381       0.551529707375667     
  0.119125507150737        1.14858958438677        1.55217533634185     
   1.10164751806230       0.241851291307497      -0.105718539011011     
 -0.977683172257693       0.795620224850729      -0.147654753769365     
   1.27085103060192      -0.282823959802446      -0.545202797294467     
  -1.00105326916910       -1.01444748783178       6.345560332983301E-002
   1.96629280939988       0.355992946328198       0.840778632772769     
 -0.367552163380736       0.859527520701802        1.09491585519808     
 -0.918599397992367       0.349481785082814        1.14711794843880     
  7.917549494280579E-002  0.683411992605448       0.444191947472425     
  0.280543412506622      -0.758223437754307       -1.22028000052288     
 -3.296096157538088E-002  9.978152135925406E-002  0.468189419537289     
  -1.02300265100300      -1.962659252565946E-002  0.434354412201746     
 -0.733357650683188       0.800996439313495       0.396759933288049     
 -0.735986076429500      -0.136316007087424      -0.747046032429221     
  0.368872685164372      -0.995423129515605      -0.244338449852977     
 -0.725496475967923       0.930876481920837      -0.381726816042146     
 -0.169001266592327      -0.805819378566820       0.257010697798751     
  5.318964821431948E-002 -0.599837646152491      -0.367608640899649     
 -0.398556907030429      -0.364169679354827       0.395155114016806     
   1.00734327706861       -1.44685509852065      -1.579611509013630E-002
  0.368359123090471        1.48608300286835      -0.572835857082859     
  9.915023850064204E-002 -0.446419925902739       8.977944540173950E-002
 -0.569126709698780       0.444961994153161       -2.68047137985131     
  0.565055052769244       1.761180490507036E-002 -5.456743009859670E-002
   1.15556021194561      -0.324632137624580       -1.18510251336969     
 -0.289609890098199      -0.405573849608422       0.611969517593065     
 -0.782229601667737       0.172237968994990       -1.36385574329485     
 -0.485030971288341       0.347477127635028       0.519222357167955     
  0.175238769861428      -0.686490859895307      -0.515878195876589     
   1.80596292082691       0.692625064016229       -1.68800394271300     
 -0.546205301978943       8.230432466284658E-002  0.847591202382053     
 -0.418099025324786      -3.725150916222170E-002  0.633816502072707     
  0.734575421698355      -0.184205043111686      -1.573321259165475E-003
  0.867234630993936      -0.187700955075583       -1.07484078360332     
 -9.238797294319114E-002 -0.374218533921770        2.58306813678187     
  0.527852331778405       -1.07162879927299       0.640078169540092     
  0.651663785218967      -0.776885088055139      -0.659911265832811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.81846224413446       -9.23602501757018        10.9890208064640     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.61168385284794        25.0610964694047       -6.31644812834065     
**************************************************
     Configuration num.    655
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.598238531159502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91235691180640       0.197811958133862       0.213387063661603     
  4.842753710111022E-002   7.73252060720499       6.711162796847533E-002
 -4.107549012726527E-002 -4.473828334049094E-002   7.90618991516987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.97586524135325        3.65591459568185        2.14603676440130     
  0.373822601683036        3.33793573606250        1.78665947678193     
   4.35419861349482        7.56159507487826        2.22155691806487     
   4.28891653593174        4.05645091971457        6.31382107806289     
  0.491366863652215        7.25946888648039        1.78117741689694     
  0.436640736318078        3.61499033451591        5.85217965901486     
   4.48089178395516       8.382086623937184E-002   5.77455109152084     
  0.216062777369308        7.32416607152244        6.03733252538689     
   6.44869255467879        5.73674053246588        3.96165210677195     
   2.38815286052962        5.62546873088765        4.15917007276640     
   6.26231326840404        1.83793612962536        3.86193832706091     
   2.28395613843852        1.54308802231027        4.03518526667639     
   6.34324957947935        5.74402117625889       0.298688760743004     
   2.38318401559175        5.49174592196993        7.89611410582957     
   6.21708434047139        1.95256604336197        8.07536421562145     
   2.35919763548869        1.53728585860390        7.93904426052672     
   6.50581095720767        5.46507559618823        2.11531528042855     
   6.69696096110665        3.88121330211398        4.24253377111517     
   4.38799559603829        5.36521715813977        3.83594878269916     
   2.11817441505856        5.05423057656404        2.00111359208860     
   2.23861584746575        3.63906763001710        4.44274509409742     
  0.459971690701654        5.88816770433700        4.12574131674132     
   6.05480291451764        2.07459444634765        2.05280141920814     
   6.14580431270192        7.56470460267361        3.66065207609919     
   4.13337624686143        1.54215133915977        3.79942109761302     
   2.48647842606707        1.73710889602279        1.90498237634850     
   2.46765035403141        7.36445905737888        3.54031820488828     
  0.336473751560248        1.47437275062889        3.43369299241113     
   6.22279241001096        5.89211696326084        6.26861164732064     
   6.72487008352001        3.83798286226233        7.90516695847870     
   4.39038657710273        5.37988044387053       0.457461599154830     
   2.73122207901607        5.82389842074190        6.04430069436654     
   2.28874738927491        3.48839097823476        7.69419170438563     
  0.498341795229720        5.78367101829422        7.62848278634703     
   6.65688807535766        1.70008078018088        5.99051358728673     
   6.03585695117604        7.76717822840790       0.279566598774416     
   4.29843356666259        1.97103975144220        7.43690754873875     
   2.07091198294472        1.36239903223741        5.96854713889869     
   2.47514163037805        7.56912205396092       0.224543217825064     
  0.415523435704297        1.37289947346741       0.128588416537523     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.596672834938     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.995397980717102       3.218151813556986E-002  0.368375701598225     
 -0.151813952956966       0.108972023258569       0.673767033760198     
 -2.406074165812248E-002 -0.629926246948985       -2.29226684054383     
   1.53956272480723       -1.04529450304615       -2.01748525980729     
  1.200985234956476E-002  0.678819596373080        1.34695706689353     
 -0.946462136228765      -0.783812476401628       8.738929118547647E-003
 -0.406776830514392      -7.686790248775452E-002   1.49600809526546     
  0.843777389495145        2.02883183860546      -0.803503589306215     
 -0.492792542188203       -1.77802909882949       0.477089966606279     
 -0.482171785346349       -1.34025905542903       -1.73401856125602     
   1.76088210975970       7.473701641740937E-002   2.24302202907097     
  -1.47037674205760       0.812529870962340      -0.297585897163807     
  4.301257879031938E-002 -0.114396048836357      -0.770900095792025     
 -0.330324083289898       0.798857481046786        2.02614520974438     
  0.607156086409825       -1.46127042407699       -1.98618691503053     
 -0.480822350666579        1.94997411419788       -2.06208010160330     
  0.766634111891609       0.587169643311897       0.202484618422811     
 -0.205945729474941       -1.22284809726755      -0.110031836631898     
  5.403377972303147E-002  0.488430270593016       0.455398139984491     
 -0.639965810052664       0.780152477609608       1.553162034071436E-002
  0.825023867419725      -0.308417722408364      -0.605612580471528     
 -0.256152036949824      -0.619585258952108       0.478736175338791     
 -0.680541945839593       0.880540772302413      -0.974352085954494     
  0.324257977237759        1.37741698388945        1.37410811279299     
   1.75316944333468        1.01865705145871        1.86770501039244     
  0.207995205831524        1.00575265495184       0.487370341587990     
 -0.218593517589232       0.505212368963965       0.538917621023323     
 -0.142612606904491       1.626458139030820E-002  0.146024756917036     
 -0.662336102214107       0.275958861798752       -1.38689084370366     
 -0.363181437601580      -0.800758557829568       9.234748202055586E-002
 -0.458631064815423       3.122564673606550E-002 -0.384016812314318     
  0.434458161394146       0.789990557472434      -0.250949912791896     
 -0.626110789214349        1.25529986219241       9.563907266336141E-002
 -0.952030443307680       -1.09813160895307        1.13778935261919     
  -1.07800897110230      -0.115251630339161      -0.627375910952935     
  0.268230028043285      -0.646325654605891       0.207163436489446     
  0.642793741511073      -0.347469545859452       0.678025643142977     
  0.186358891276607      -0.310740730288630       -1.42468355952634     
  0.919866975734518       -3.23968609547691       0.577564298078111     
  -1.11474826597313       0.436548249432046       0.755992081219159     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.28184798585752        14.2672809623535        2.62482386464303     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.8038753904431       -1.58008646811285       -24.7578073727072     
**************************************************
     Configuration num.    656
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.598238531159502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91711511293850       0.102038617900414      -3.256214883492944E-002
  4.868968933584612E-002   7.77782390265783       7.168630223897669E-002
 -4.116034536194568E-002 -4.483070530660826E-002   7.92252280859927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.97290300953107        3.44341863994657        1.50736574510052     
  0.752722952050119        3.40300481429160        1.68685584168151     
   4.45092425842309        7.25425506550052        1.80920104102849     
   4.49835969566131        3.24742619379886        5.62628097862203     
  0.421853927115576        7.34301553906647        1.38367243039630     
  0.560434319135881        3.29866841786414        5.67767577177075     
   4.59396513954730        7.35545428960295        5.70985595647058     
  0.856063415273861        7.14883738247269        5.39041006202475     
   6.60552620038298        5.33666214235908        3.80413352059833     
   2.60566437922778        5.12767831508781        3.69694573368881     
   6.42289058757015        1.49868982304084        3.76552214768147     
   2.38231188259909        1.44765459036625        3.72490444457733     
   6.63580747449127        5.42752980423674        7.47964946132318     
   2.77503037088626        5.29748164771842        7.82014788629483     
   6.35229021844715        1.57920645452060        7.63016069526093     
   2.60057818774489        1.43449263792479        7.56495506906639     
   6.21879465955199        5.36699255231970        1.71604483955138     
   6.61726470797923        3.32996142473714        3.67956308481258     
   4.78935754328276        5.44461678127745        4.45232357584230     
   3.16644533254022        5.19924326177682        1.81553763504810     
   2.10928652816204        3.29775835156555        3.60426114753553     
  0.663060343225531        5.55140077033450        3.35012028276560     
   6.82551152904968        1.78923261002998        1.64207940793392     
   6.47623883379298        7.30501341453737        3.75800508658795     
   4.35106265701197        1.57664318747503        3.33508861883406     
   1.93682714248756        1.31021423522080        2.04593882116602     
   2.68849157176894        7.24002449370084        4.03811467477152     
  0.558284323650764        1.37920821910287        4.26165970036287     
   7.19750825532226        5.53158104328947        5.57051474606092     
   6.40495693591361        3.46740861433907        7.50853098455317     
   4.68063439339132        5.40147309560160        7.46032506151493     
   2.27466847668200        5.12525484856043        5.87215872495715     
   2.71989523879320        3.44168751645827       0.110928374244481     
  0.668451272607690        5.30577111776012        7.96638699834218     
   5.96737063196065        1.52459736957461        5.82666494833243     
   6.56260040185040        7.28850728731809        7.59201892406218     
   4.58483336138332        1.65180229650765       0.210220415534760     
   2.81170397905043        1.50561117369422        5.61901390329309     
   2.65036699557252        7.26584092366423        7.64313305507714     
  0.682512636641035        1.57622904483628        7.49907199416345     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.657392787318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.35303067926472       0.824025282911058        1.58417756667276     
 -0.341985670346794       0.332829579748088      -0.406933074881627     
  0.449970230752764       3.663619257117116E-002  0.405946179356970     
 -0.692652260223346        2.01504046152364       0.132254326932607     
  0.121785289713562      -0.166164486842809       0.968080985202820     
  0.433053003473912       0.568713269641056       0.584681879788605     
 -0.204245033869306       -1.03838920089447       2.976810056121468E-002
 -0.373724692472492      -0.783624887833459        1.33971885272912     
  0.297620141254998       0.920018855696953       -1.23055391430516     
  0.182573981982191        1.41859949844691        1.16681627988878     
  0.310377823920137      -0.668863353752849      -0.989182771493023     
   1.50677005368261       -1.08184574850487        1.29966206016650     
 -8.486508368603742E-002 -0.374278963589937        1.10621271770336     
 -0.951540958290189      -8.482073316670061E-002  -1.62749220553569     
   2.57354213042798       -1.23457453815448       0.467276693826887     
 -0.558270629993384       0.558789867335444        1.04927510082509     
  0.530048880039391       0.915558284607834       0.397300261191196     
 -0.188427889023662        1.42706994722628       0.978349383677382     
  -1.11305325115521       -1.64132595031822       -1.23044468499584     
 -0.181096875226327        1.35152910944801        1.12428017654052     
  0.632768897335235        1.94780601694607       0.528007658471639     
 -5.355666471293047E-002 -0.208032302010183      -0.790399862760115     
  0.239976572356236       -1.25005993153625       0.115914659328962     
 -0.241598653927385        1.17638851614808      -0.360570001891942     
   1.08534007232940       7.034410058733505E-002  0.394254177272137     
  0.214324022745472      -0.863147484618364       -2.98539510242033     
   1.13121015521823       -1.26964270351678       -1.01158118343330     
  -1.68448660694837       2.475657679070366E-002 -0.230170901734366     
 -0.740028580687483       -1.28566594088871        1.18970850547713     
  0.589420769936498       0.595429347096335      -0.557154382143236     
 -0.778203495439887      -0.150209091573101      -0.594678096316113     
  0.468497197420779      -0.625931500192898       -1.37782316099272     
 -1.833470920390786E-002  -1.21408028548969      -0.782047426244822     
  2.924145850351442E-002 -0.230171512021320       0.548100073590357     
  0.442828556079128      -0.343012883632809       -1.66445401293550     
 -0.290442920254603        1.52322672304696       0.410790734379903     
  -1.41725846951757       -2.12517815372764       -1.03713949830273     
  0.535808861311285       0.542906673686478        1.07434399602769     
  8.982764414126641E-002  0.596803684301920       0.559856290719651     
 -0.603650436856176      -0.207385576774990      -0.577770718558258     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1432066599389        7.29187043911733       -11.4585915381148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9215778832791      -8.141927319562364E-002   6.46105440483155     
**************************************************
     Configuration num.    657
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.650481722904875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80541202485990      -2.054233971913247E-002  1.353475900804974E-002
  4.856853655572960E-002   7.82145874174743       0.148510039938134     
 -4.155362977708531E-002 -4.525905977137486E-002   7.99822199723211     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.87821992995183        2.96847805713623        1.22908468973909     
  0.917087854189993        3.28420879604501        1.05087769518918     
   4.85187218934348        6.72765763946219        1.28130325045443     
   4.87473147513545        3.13912712240785        5.50941826940764     
  0.984721942678932        7.13318825605073       0.974580823118838     
   1.29595421721153        2.93639714587992        5.14660349712101     
   5.03015447552310        7.03199698555167        5.50197823368053     
   1.19784274270276        7.11397507927791        4.84539319445343     
   6.93289786848956        5.08715449043390        3.44313343428626     
   2.96042598834341        5.10679041494275        3.17473312359244     
   6.74803338985155        1.20886657751638        3.26132346410223     
   3.04701980208817        1.05037773288407        3.06479209303520     
   6.82173331198202        4.99249947984682        7.32121281144409     
   2.83053608889033        4.98911410146771        7.08138263699952     
   6.74563064482471        1.07014736175441        7.25516664540776     
   2.80073571594388        1.09913924694395        7.14896703579195     
   6.82798347503873        4.78234676481270        1.21857227216189     
   6.17785623567444        2.96816618846773        3.24741672998996     
   4.90744076345332        5.33845691050920        3.20331614100783     
   3.09235419062470        4.71469605383843        1.14768767200454     
   3.25683867904488        3.19896065457275        3.42474348765793     
  0.880115388746361        4.63731096174492        3.09771468165984     
   7.16403965634493        1.23931072859744        1.20424198015503     
   7.50000781232582        7.00541692079947        3.18645322139830     
   4.98019091518102       0.273665353637865        2.83199818732740     
   2.52363296334511        1.44459974627299        1.20360538525234     
   2.48870220810846        7.05420584615695        2.99451313768601     
  0.945230282874439        1.35671324720940        3.64078523624189     
   7.09798379979725        5.47396383379904        5.28464686563214     
   7.10077317417129        3.07248939321698        6.98239577710888     
   4.85305488762077        4.83450503299250        7.11780569456952     
   3.00626308701510        5.23396060527667        5.32114899640770     
   2.83301852287057        3.09064809372428        6.85892185955987     
   1.02280345308965        5.34407878496020        7.58145303792679     
   6.50080154136650       0.927071107463604        5.21886951737968     
   6.43920448031808        6.96148327751826        7.57522758624962     
   4.90414100948640        1.37825745010370        7.27915985061764     
   3.19321828591890       0.897919555500923        5.11756755662622     
   3.30441780311217        7.03509544993783        7.50878632848560     
  0.933705236076939       0.905162622022688        6.70424003180455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.498742067575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.283365464613867       0.658952378050326       0.740168207603658     
  0.397314268790118      -0.148924924915557       0.503665100026115     
  0.566984436449155      -0.523596690381922      -0.737366282159157     
  0.907468044915076      -0.733125333580829       -1.62736140357169     
 -0.358666106428318       0.994299246788565        1.47951913003677     
  -1.50559436928928       0.898383860958524      -0.644530129230218     
 -0.533914846068749      -0.495950604425124      -0.472826767526735     
  -1.16663736095105      -0.676562027336355        2.31456223729594     
  -1.25053825705514       0.361433071172725       -1.38165429646604     
  0.279783423142952       -1.53365445078792      -7.307769573465002E-002
  0.386545974190134       -1.89027048426278      -0.604496455360288     
 -0.746087317022330        1.21247487691992       0.645575287950680     
  0.502804140276227       0.639818777879374      -0.981809039081212     
   1.36860869248857        1.44667922028669        2.90691909700940     
   1.60344651162661       0.228235756845620      -0.739718058172481     
  0.958456371165501      -0.346820112855757      -0.216421278553777     
 -0.916927845414805       6.902552022210155E-002  0.313454647343171     
  0.745838868185592       0.261832479577185       0.648474800644422     
  3.758699008433228E-002 -3.507763872285422E-002   1.01569901667955     
  0.132378204882691       4.319110089354721E-002  0.400385018954223     
 -4.114548271198935E-003  -1.31145801318361       0.272401127482510     
   1.43778311737589      -0.314455784629419       0.533660816133609     
 -0.279582400811300       0.620448614900805      -0.653696856283099     
  -1.13379344572112      -0.288825118683511      -0.887268489515365     
 -0.709689359548711        2.90867312851165        1.06861569562197     
  0.903388616181695      -0.387430842424795      -0.389638571713834     
   1.52895823425941       -1.03664729813692       -1.02088927339258     
  0.266143008419804       0.942698238587181       -1.00684136110764     
 -0.763262509365767      -0.926338262861197       0.564288156987673     
  0.151493884180813       0.254557633363870       0.165778617914230     
  0.407311672874812      -0.400985673896169       0.309475242471773     
 -0.659577625295690       0.346949448213091       -2.28657830647209     
 -0.388643332055073       -1.33302286030561       0.645132336901579     
 -0.537540703253076       -1.05300351596132       -1.52179910195529     
  6.605402136724771E-002  0.639535591209519       9.421871788612625E-003
  0.774674765534393       5.057508005165837E-002 -0.136969082835360     
  -1.49469743021648       0.468281918652027       0.736920155744539     
  0.122053073221375       0.305970006164778      -0.661063468400698     
  -1.31545173822391       0.225621325822413      -0.186973136989847     
  0.509006478487362      -0.142774063709511       0.963284449672217     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0918859416942        3.04941851574509       -23.8279328297282     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.845337192958982       -1.02885830060531       3.208074649902685E-003
**************************************************
     Configuration num.    658
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.650481722904875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66515951027934       0.114776033566120       4.140100302790766E-002
  4.770401345688972E-002   7.95679301260738       0.481508428995190     
 -4.104523432563825E-002 -4.470532956300245E-002   7.90036629368927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16067150416763        4.92082772876929        1.63999990107069     
   2.46094983852000        4.94737962221780        1.93588319356769     
   6.41808509971237       0.840811027147571        1.38995952162100     
   6.28757045591935        4.66616709957532        5.56413114600386     
   2.61592097499110       0.936465150876086        1.52516719464288     
   2.61895614808005        5.06836523652925        6.07581354902115     
   6.29588156827624       0.915973133012787        5.23117771234925     
   2.34008763144522        1.04675869763319        5.81914109546257     
  0.657173642829106        6.62697638509939        3.84407268579752     
   4.49853342888872        6.83384301189787        3.71170361820125     
  0.608286425773749        2.78502708191415        3.53742213644313     
   4.25780000850622        2.91828911490989        3.51410165661295     
  0.582278160010286        6.84431793303392        7.66039118321940     
   4.46883209692552        6.97863600106395        7.74047526498675     
  0.601613664289256        2.91532261180305        7.63497132446397     
   4.29510268579822        2.89387909168642        7.50779682021243     
  0.306075126913975        6.50321769048385        1.59838925373100     
  0.992031789675735        4.69312281701604        4.01334481797232     
   6.28105895122037        6.67616494438093        4.18644076320556     
   4.97463920068035        7.02378564043462        1.81231049452318     
   4.18474309098447        4.95125455482994        3.68106162350269     
   2.24026694034921        7.03342624358665        3.17047570010714     
  0.829529363464532        3.25403379155584        1.70861869193790     
  0.211028439541385       0.822117207884744        3.20027375750885     
   6.21309257604086        3.05983158083790        3.39805400722018     
   4.06693547643987        3.12566711978717        1.59996909804807     
   4.80176425621675       0.897993083512190        3.13668456565772     
   2.46290731634152        2.38566431278377        3.75681382761447     
  0.880765069095508        7.09269684665854        5.79910495444789     
  0.242163014888238        4.86392993690730        7.38610396177969     
   6.20241152088773        7.30222674862323        7.20822661410353     
   3.99608969915307        7.00701034232172        5.81130489190036     
   4.57307040146479        4.90272336735794        7.39543136075453     
   2.63193926222421        6.81235885155845        8.16590247410240     
  0.338201523176104        2.67852777160818        5.58115372447321     
  0.890535637021150       0.727649025262096        7.67846730307122     
   6.27451260445123        2.81599774820512        7.69894836534057     
   4.35816508638406        2.67523491147735        5.59630669812699     
   4.10550439254929       0.997982424975697        7.64704801562829     
   2.52596933941687        3.10591521286431        7.56799415192874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.897592164780     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.10942787536893      -0.682687322059347      -0.479652277800976     
 -0.588827668559778       0.309095605927757      -0.567037674229479     
  0.404894530112377       0.610413228054880       1.133678821922716E-002
  0.334687868757893      -7.852874145217985E-002  0.533006668444323     
 -0.262738717401154       0.731239454504841       0.559101851866348     
  -1.22849922714900       0.551424594535037       -1.44807733465021     
 -0.371534770592084       0.793312567830130       -1.67407147903500     
  0.996671189908801      -0.249829643237378       -1.31168293844342     
  -2.28606650835277       0.931680131965140       0.247678666385969     
 -0.971927866864446        1.52401181898308       0.846447311126913     
 -0.123972983064998      -0.219269810111486       0.768659838099107     
   1.12142632942944       -1.09034668660191       0.189016431302473     
 -0.351356918402464      -0.964159170314790        1.15971398601315     
 -0.433093956422471       9.204666368850543E-002 -0.274370104191369     
  -1.00781214799777      -0.189875007461724      -0.400852779529215     
   2.61106089664082      -0.476982919359626        1.33788251471656     
  -1.25171900460293      -0.467149844520205       0.959053017414760     
 -0.407948548695483        1.08855820085280       0.223004024147967     
   1.77703940299280      -0.675704456741935       4.878837097075805E-003
 -0.657860690729743       -1.51136149586243      -0.305233763690084     
 -7.380848510071199E-002 -0.142496297700785       0.538934190473252     
   2.84057098417550      -0.449602480834292       0.782712449212038     
 -0.829169235093236      -0.767182816153699       -1.01083036669833     
  0.409194194864758      -1.394976576485638E-002  5.637678475872659E-002
  0.446020362958043        1.58259074481743       0.329144343496719     
  0.617024879052567       0.372754665298113       0.940958471077708     
  -1.20355355491154      -0.268828586819216       0.721758197108874     
 -0.356726335493112       7.048651173352598E-002 -0.461895753753095     
  0.373897285040884      -0.267555215107097      -0.429826960706379     
  0.263842562821676       0.236923236025677      -0.426958295566645     
   1.54324892556889       -1.09756181592599        1.73444111917918     
 -0.461213948032432       0.375942592146694      -0.846451750051033     
  0.425080639483368       0.179172712709591       0.647697912624309     
 -0.731521411895554       -1.38038270424072      -0.604136189044411     
  2.578234536901772E-002 -0.651682511848969       6.070676527919851E-002
 -0.777204929142508        1.61373953393212      -2.108368843807007E-002
  0.428894424835103      -0.159647791286925       0.447159887299839     
  0.656904565763879       0.431837520680163       -1.33087322698973     
  0.447682577239846      -0.177733122881105      -0.493941268487851     
  -2.47290246746162       0.490625724354938       -1.01000672154576     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.5007077738787       -19.4795587657927       -10.0303453369961     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.37771268148468       -38.0832711233142       -4.26480923447074     
**************************************************
     Configuration num.    659
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.650481722904875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.63613542198802      -5.691686816919292E-002  5.235931971427542E-003
  4.781721362216224E-002   7.94292676063273       0.442617687574930     
 -4.147685186414420E-002 -4.517543540163314E-002   7.98344382288514     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20530085912533        4.79389499841216        1.49806865921941     
   2.38830343602544        4.93404200636420        1.97068485118222     
   6.37281698276765       0.765664631189405        1.37769231167786     
   6.37482586047229        4.49000863195671        5.70012016383561     
   2.66227643998261       0.994847767973929        1.66261243538457     
   2.54408806638112        5.04949649749810        5.86848394279206     
   6.33521213070166       0.753709168532484        5.11939897609450     
   2.40501462928046        1.02256880310588        5.68208276150052     
  0.494093144659680        6.66057924214481        3.85223637195476     
   4.54412616087541        6.72840367001642        3.88714710725592     
  0.476818464227788        2.70574529104345        3.67306656530398     
   4.28770393763746        2.83664040071380        3.61338646324315     
  0.559621329657658        6.74411554460042        7.90424086836332     
   4.37467139987784        6.88241731267669        7.80414806638933     
  0.506484823675384        2.89765026343913        7.81879981344019     
   4.34018492265563        3.02959604736749        7.68756897829321     
  0.150638897278284        6.56710126671178        1.95683299701085     
  0.733300139342101        4.77159344415802        4.02248332942224     
   6.41500039495219        6.45675539309404        4.55352451591782     
   4.83673391798721        6.60081415880016        1.89996397942607     
   4.08639273498325        4.81294790372093        3.91194993368509     
   2.85945074146239        6.82463424969867        3.41269885817853     
  0.706009264724268        3.10368018867889        1.72140950369366     
  0.491952784364941       0.642442752320750        3.12539175274179     
   6.28385056195692        3.05200541302758        3.64641889805581     
   4.21773850490512        3.32946945306379        1.57748574222728     
   4.62216788650999       0.783344513083916        3.28959476683340     
   2.38154859407052        2.44523378077990        3.59823095031680     
  0.863344349560450        6.96163655241812        5.92278602071914     
  0.230893859099004        4.85921372103894        7.50934172688119     
   6.33769840359881        7.24127743588584        7.91671352258679     
   3.98841708158959        6.98225361233179        5.73457885372916     
   4.71469285498870        4.94390412566400        7.57140304024930     
   2.32544232140455        6.59985419651782        8.03960420635341     
  0.278300323853672        2.41542725015242        5.65966483201361     
  0.897716180606415        1.02606585405863        7.86586557729605     
   6.20559609446963        2.70380171397720        8.10683965847514     
   4.38719545835483        2.60664379555371        5.55375667409733     
   4.09920854161653       0.980014412822627        7.79993145727709     
   2.38596139923514        3.24935903781113        7.22714284050950     
==================================================
     Total energy (eV)
--------------------------------------------------
  -295.209422883141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.657273723786612      -0.101749055566389        1.37031702296551     
  0.489802688596124       0.115421773904407       0.464355461822937     
 -0.206849583987603      -0.877613567317984       5.187924964249861E-002
 -0.408351633335857      -0.341830152558936      -0.302702378825011     
 -0.771243274909448      -0.601831331102964      -3.432969009058283E-002
 -0.270497611132058       0.747429001614180      -0.857084637308878     
 -0.957914069997292      -0.761043053634217        1.06144839835423     
  0.216149989834982      -0.282638585236462       0.786648549792519     
   1.48809543455626       0.843929201902069       0.417841881269896     
  0.722725778189484      -2.671078464748609E-002 -8.248941041523086E-002
  0.995073028936467       0.812988194041508      -0.960959745825356     
  0.902892121339597       0.442597473125361       0.190243441899698     
  -1.55052942348583        1.41427154329103      -0.104036514960766     
  0.126236564163646       1.442796042690932E-002  0.686157336103385     
  0.620470051654400      -0.252102779466258       -1.45215416908082     
 -0.748507479552719       -1.62483880243613       -1.30957464983182     
   1.15475737759214      -0.171898076267051      -0.421247598786558     
  0.512287593690755      -0.400544331146819       0.298263760168309     
  -1.65993844323088       0.610719034937335       -1.06478640465607     
 -0.228921205171549       0.547564024648329      -0.628091874898224     
  0.341611988592411       -1.53253589732086       0.188366209160457     
  -4.18623033020711       0.826834728486914       -1.02866177928777     
  0.147420597739232       0.235913649142999       0.238452899884428     
 -0.806947199757176       0.757387513784924       0.988216961821546     
 -0.680563838851633      -0.409809043543315      -0.482190449738203     
  -1.10624271675525      -0.545375673248868        1.05173708426535     
  0.822655436847289        1.03103876516279      -0.290978957593741     
  0.513230254769862       0.318772681497914       0.971170478161324     
  0.282467216254276       0.653317376137955      -0.395911179679009     
  2.395845699371087E-002 -0.206382721852504       0.262837399834587     
 -0.379530331409667      -0.241598254628593       -1.77256177733795     
  0.379185826840240       0.610202089902982        2.00745878763377     
 -0.367245145586248       0.284702455426105      -0.843218770635053     
   2.68434542319190      -0.311345045308932       0.546328331190526     
  0.162222691459996       0.303158375546029      -0.262551024142862     
 -4.095322754020045E-002 -0.626723743941458       0.328154671058262     
  0.218300421462565       0.161554617127444       -1.22193952301021     
  0.711924739485594      -0.171114614762251       0.584384311876974     
 -0.289496719799474      -0.549245667270506      -0.367616079373014     
  0.488509235462512      -0.701291380437889        1.39690354155296     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.4725002268019       -19.2482632213420       -10.3821220814255     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.09209046731440       -21.0331258676448        5.93786083859865     
**************************************************
     Configuration num.    660
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.650481722904875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.67378907860257      -0.187872798617542      -6.167741290908343E-003
  4.829307500508827E-002   7.92562413041156       0.329238286954047     
 -4.174533218395268E-002 -4.546785671135354E-002   8.03512078134819     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33009652055081        4.66388834953247        1.39690312568637     
   2.35935857950734        4.91686035499826        1.97770007787262     
   6.38625425447364       0.669552034325737        1.35962492688345     
   6.48064762988665        4.33989776400318        5.72487931367565     
   2.62504269068832        1.03115316710807        1.75331623658681     
   2.46469634586140        5.08137951954115        5.57456884550684     
   6.33308525441272       0.602439293675366        5.10905341955648     
   2.55202132988938        1.02472470714242        5.60777784678436     
  0.536458820636364        6.84952792832170        3.87412876055750     
   4.44308399090468        6.70363636691767        3.97730296558104     
  0.540912822875051        2.84518695172998        3.58819099728570     
   4.50892476173216        2.76813229806578        3.74764771735984     
  0.573732665921747        6.85779252604228        7.97364762379801     
   4.44987033957009        6.81148080908814        7.89984283575587     
  0.524825667206078        2.75756782720733        7.68613081926502     
   4.33731825662084        2.83540997133321        7.65288320654907     
  0.263625504780636        6.47316134837273        1.86039743788461     
  0.757587209887624        4.73012691707745        4.13000320608760     
   6.27868164794033        6.45434077883884        4.09654341126725     
   4.52291277639431        6.53987235257359        1.82863789906693     
   4.30040238234190        4.73187911914073        4.32316272330159     
   2.17423146659591        7.00918363207859        3.60533864475592     
  0.608937456349762        3.09637304995968        1.67511349718279     
  0.210858887873409       0.970048786617265        3.36711466204063     
   6.36136581344918        2.97433820582983        3.49497901528889     
   3.99120713313103        3.14564521861006        1.83271411008471     
   4.76235495411096       0.841025157848969        3.27244459813559     
   2.54594993086230        2.64011888209814        3.92461043378067     
  0.980424465692096        7.17214456116599        5.83462320447946     
  0.280691612238383        4.78127045058845        7.68393367219038     
   6.34528936204083        6.98859449046096        7.62777013803120     
   4.29455856543953        7.29186226180083        6.02734275919267     
   4.85286405869258        4.84980571456318        7.29801639867425     
   2.53168984022198        6.08930682757719        8.14229476360332     
  0.373766621944209        2.48390762660077        5.66358153922118     
  0.809196921572061       0.777760554632436       0.158307959590787     
   6.30281592477865        2.48996036474732        7.87301569057224     
   4.93312996699115        2.51150705664098        5.77883964880049     
   4.05106511720698       0.782679269290401        7.88283587220948     
   2.44404777873144        3.02548779855101        7.56905352518982     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.397832615345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.631472512236652      -0.198173588217631       0.299613136278000     
  0.329852794641176      -0.371301246822299      -0.844694723713467     
 -0.414184514105568      -0.463580069439784       0.123345444499965     
 -0.502067425235508       0.556330895712002      -0.119843760963452     
  0.113499349164373       0.318514740865038      -0.602052989810000     
  0.474416161368344      -0.364075700678382        3.35688475054549     
  0.374001489517726       0.228816762041256        2.29919698303572     
 -0.716923370199104      -8.171366177802114E-002   1.56056595760786     
  -4.48956238188917      -0.571324285676599       0.252790216897178     
  0.702666241985091       0.251742188267995       -1.28724105854172     
 -6.067185927855207E-002  5.588658648301919E-002   1.22338516871433     
 -0.240714844568699        1.23040025514000      -0.221622788582709     
 -7.478327618282990E-002  -1.37033336008050       -1.35349602003365     
 -0.509656548900514       -1.49318624747729      -7.702892923366361E-002
   1.33871721118826       0.738234950836218       0.450828049254703     
  0.269627617666020      -0.251338446624910       0.313473287123815     
 -5.264638312723892E-002  0.265104385524063       0.497682595133291     
  5.041635165244408E-002   1.25374453584296      -0.859958804116231     
  0.445621111945783       7.632385164668173E-002  9.333395487010464E-002
  0.381907662998716      -0.210089334623094       0.940751414697782     
 -0.465232689292063       0.447129033596796      -0.787350094998638     
   6.08858944787794       7.777908599995699E-002 -0.413537327021821     
  0.865321604828541       3.562794383894050E-002 -0.204761948724061     
  0.651661088238629       -1.15604043726277       -1.18902137943927     
 -0.269704127898404       0.293475546253954      -7.179522790499551E-002
  0.962756142095331      -0.288801821442773      -0.904734505605705     
  -1.09127938623106      -0.607375623600918      -5.126869136713145E-002
 -0.270336203926334      -0.294173835307210      -0.174539674529578     
 -0.427823783367747      -0.220999465315843       0.598130294132975     
 -0.246381008612028       0.351446305508459      -0.696098610106202     
  0.833625450851494       0.460270988737325       0.590877302105195     
  -1.01738578699499      -0.621173912514864       -2.03088367701551     
 -0.689022685506920      -0.785752600528532        1.39757865015099     
 -0.348950900177117        1.84994966912006       -1.08772346316862     
  0.137233393036935       1.081909791875610E-002  0.333632378064153     
  0.590169487629070       0.880759497004882      -0.514282936159115     
 -0.576469051980546       5.865587241681185E-002  0.589405882008502     
  -1.57915019361263      -0.607325159938680       -1.26433627050851     
 -0.270865810947273       0.728341127396146       0.724841832890504     
  0.332997023397729      -0.216233932543101      -0.896905077950461     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.50028315752757       -24.2274032686781       -26.2432491881293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.6427508376530       -11.2312621102767       -10.1616813133837     
**************************************************
     Configuration num.    661
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.650481722904875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90808509384561      -0.215222312915559      -3.457499351058514E-002
  4.880585462556682E-002   7.79929459605447       7.541982123249240E-002
 -4.112229102223559E-002 -4.478925757743212E-002   7.91519812834465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56063544384841        5.01717347578003        1.91788140112807     
   2.60674439846263        4.65665977419053        1.79788326416621     
   6.49339554668577       0.829351200724511        1.91233489621228     
   6.36605017078783        4.71135761573688        5.91556616394997     
   2.65282905390157       0.839345739910795        1.63493125780889     
   2.67049695603579        4.91324761101785        5.56413659608532     
   6.66479382260363       0.850478887179234        5.82133807344927     
   2.47766333223518        1.29220804830837        5.74636324886958     
  0.595238222473993        6.98931291798407        3.94007529262558     
   4.65890492427760        6.78550829993618        3.92390525112424     
  0.615159259195911        3.03188008271723        3.77733494883243     
   4.54833057461942        2.74352812771977        3.91510205072463     
  0.751337559174569        6.74139567178977        7.91921845175484     
   4.62867301530992        6.66054491737905        7.81833862538068     
  0.555551442670857        2.85694954225533        7.79827565418990     
   4.51134403053910        2.81484218933612        7.82205747023853     
  0.575313248061026        7.12356491968827        1.96821925196945     
  0.855736002824569        4.88220906608088        3.59110840745391     
   6.60057372130947        6.34642500641399        3.97603300556200     
   4.78478481465021        7.06167890020899        1.84876526466969     
   4.16556972991054        4.96938022105571        3.96933134283234     
   2.88321030577900        7.30743339913528        3.76895262723584     
  0.813106007316260        2.60755747286835        1.91483856094090     
  0.343244868809088        1.08563917847373        4.18523874822142     
   6.59201613666216        3.21787704233319        3.81456863681950     
   4.11850491743361        2.68935604742215        2.08252644900153     
   5.17888472668736       0.833500746944904        4.03847995573000     
   2.77930349049870        3.03821818980658        4.34833584002247     
  0.772666791152888        6.54754651554784        5.70831615310236     
  0.454083267515387        4.78865988277718       0.391157271806938     
   6.79539711631315        7.06216333421918        7.71187002013359     
   4.61873463088516        6.53722240524094        5.96144391895586     
   4.96613941658834        4.63452195269347        7.88550267398341     
   2.65836554360754        6.38718719860365        7.92342577299822     
  0.666447699708796        3.16334655684642        5.73006552923130     
   1.01530954618101       0.843853355428647        7.49450202155250     
   6.50710681345267        2.48968661096904       0.114177811336446     
   4.85344429730297        3.01437391183928        5.88323050943167     
   4.14099327850900       0.992116758909651        7.66202746604383     
   2.54756724058610        3.23314792391944        7.75831856615727     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.827674947228     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.919224442883781       -1.15942606121349       0.544022281101994     
 -0.480859095535994       0.319883985416473       0.293243052680304     
  0.927530892833942       0.821348486924630       0.196775870949296     
   1.71864753694190       0.477207459080105      -0.913911550348398     
 -0.602934282515795      -0.356552321069728      -9.638160030009078E-002
  -1.74217935583067        1.48423227967919        2.36814600019554     
 -0.517191348556282       0.145872210880563       0.801142439746860     
  0.262836825139398       -1.67865815226583       0.140516300859569     
   1.38347594727634       -1.69370552847477      -0.660786354008336     
  0.374822665040059       0.674234054841900       0.313622907207089     
 -0.496472830831814       0.282360593276877        1.06280946643811     
   2.44282588733704        1.11725016864033       0.177218950008973     
 -0.432507571910655      -0.168298231965419       -1.01605867328073     
 -0.360935275204859        1.02752080628881      -0.106194679650999     
  0.819700932017653       0.445634652844342       0.750296282889652     
  0.369930272523400      -0.464794780333317       0.316400496525031     
 -0.301562647842763       0.265466518646313       1.099968362006528E-002
  0.788965673081428       0.930441581857601      -0.869178001113936     
 -0.688520864553965       0.226605783515352      -0.142776598052763     
  0.238027068916705      -0.909191042154363       1.142765399341221E-002
   1.74146198027681      -0.688901995862985       -2.37995572234370     
  -1.71915522979392       0.347189733028702       0.305361849384879     
  0.186504100894033      -0.211033192413078      -0.350137000947230     
  0.159261079183032      -0.174809758375175      -0.508282129799733     
 -0.889791422265748      -0.186501504105988       -1.06642936032019     
  0.669828592718746       0.138457151669634      -0.806743273679288     
 -0.622780230980625       0.918252488495094      -0.483833609349184     
  -1.84527000018105       -1.77597826780402       -1.51275156363132     
  3.191063337772697E-003  0.135120539244971        1.57711291267609     
 -0.623482305899675        1.19619412278687      -0.295082028504933     
  -1.61151615201001      -0.862104256348029       0.505922168003925     
  0.249794895064358      -0.134263676773396      -0.240756706712857     
 -8.479237921303541E-002   1.71726875414686        1.21442044756288     
  0.195295088997976       2.758568666150412E-003  0.660305237175040     
 -0.826883551648770      -0.260966268423730        1.44926317819176     
 -0.199455175522883        1.13072896930350       0.182472011582035     
  0.758608525127948      -0.287729271541475      -0.190572231960104     
 -0.458716286217152       -1.16078816995441      -0.373187709116179     
  8.041523809137417E-002  -1.07751189847263      -0.168133776475242     
  0.216141648169164      -0.544489407151502      -0.684045259958776     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9531481201537        9.54748579544453       -25.3283986050777     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.6383794203407        5.71572310461573       -9.82041227813475     
**************************************************
     Configuration num.    662
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.669005235238951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02230792381723       5.892518740166131E-003  9.446387494456958E-002
  4.845280162629474E-002   7.76197135048826       9.821821722571533E-002
 -4.061504817158160E-002 -4.423678274862720E-002   7.81756427670635     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34820197019978        4.19441930296917        1.91860883348070     
   2.63127640823273        4.17999054409820        1.91602943008960     
   6.36202010858081       0.435247847085593        1.72148422174511     
   6.41649074572138        4.07996698796186        5.86413201583462     
   2.60311099051089       0.226153520131358        1.62345628853849     
   2.18556101740642        4.31057246163480        5.54874467525348     
   6.45012097059210       0.210505617652008        5.65398054200593     
   2.61841047797626       0.365943732753729        5.48348576152810     
  0.241771791581954        5.98223497010578        3.74643718487393     
   4.39347991843947        5.97549047018145        3.80501903262937     
  0.366768657116501        2.15079262315101        3.84998690677562     
   4.40689823655136        2.23321442898460        3.78509641388475     
  0.227505796132964        6.06330640501529        7.74015169374759     
   4.25955467230366        6.01025909540530        7.74759651763407     
  0.595519569410874        2.06129448696897        7.60816260843516     
   4.34479359448121        2.24516304911884        7.59517525966640     
   7.98936017188698        5.85162822889587        1.99462171473776     
  0.320294039338064        4.10378705363498        3.94697886463483     
   6.29304413132586        5.78800627725359        4.21795079843982     
   4.79068647792528        6.36976399594837        1.81444476379257     
   4.32933046630453        4.05289249482416        3.74738725293185     
   2.34226976359802        5.96754430714606        3.44939861151107     
  0.624707754730104        2.79867618618588        1.55117204198632     
  0.364347767705159       0.161824567828868        3.30773263471315     
   6.49277431033092        2.21078342016978        3.82658052429603     
   3.97572767773639        2.22544058201234        1.71516507856179     
   4.56793741408412       0.217761907150282        3.87919635930117     
   2.40983416494241        2.18124639073356        3.79900394504749     
  0.689785146519098        6.36392703544597        5.58971007342041     
  0.589495450875997        4.20703509814664        7.30123422530352     
   6.40847376893175        6.14342509124747        7.31750671333184     
   3.93822542292805        5.97994698669742        5.73001558480309     
   4.19600726438702        4.09767425734858        7.65099580213357     
   2.34771035618768        6.13156462681716       0.266604852527368     
  0.278888924433330        1.87249786561637        5.78520571710385     
  0.446795681638703       0.342390764054392       0.125253230153922     
   6.12164288127167        2.22792346578845       0.307420400799721     
   4.72684899671511        2.18547994007902        5.54334432302566     
   4.59113817020841       0.222391676573815        7.49135004120512     
   2.41101154335724        1.90210540841027        7.52527551833087     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.338130508717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25657747038382      -0.439378228746190       0.375416765406237     
  -2.37133337596354      -0.531765330197169       -1.02128965096739     
  0.887184984477429      -0.761672038242057       0.721481358360458     
  4.440531335202827E-002 -0.257498536292354      -0.353931876139851     
  -1.47106038604373       0.421022303752972       0.736935990882731     
  0.282620396558991       0.264124663614217       0.705848360863551     
 -3.017732798186044E-002  1.742386674188266E-002 -0.512196863545256     
 -0.863693134765120      -0.513130066852314       0.450258474582984     
   1.31614484680200        1.22658037661359       2.191680949556246E-002
  6.209910527760341E-002   1.02180948591624       0.433559510607747     
  0.682569216215902       9.000786492114475E-002  -1.98926597827069     
  0.558103512876041       -1.15017444450839       -1.56383386052156     
   2.17096157163036       0.233833255708651      -0.709959919446915     
   1.21004192862450       0.644384370234966       -1.32382641083122     
  -1.22546575029148        2.14695902408925        1.18258977438777     
  -1.53931310900236      -0.661838860596642       0.326144817103990     
 -0.740688221294815      -0.164431476881174       -1.25320771776615     
 -9.006940295105793E-002 -0.528302838072769       0.854796550698899     
  0.131004843571517       0.174636938363304      -1.350879122822030E-002
 -0.569526757277116       -1.24435101416441       0.460081409112367     
  0.270142717529792        1.20227288190553      -0.671391583762588     
  0.922201269170314       0.334109366028091       7.495599880620030E-002
 -0.708169079995841      -0.763229373683470        1.10612306103980     
 -0.605494896420113        1.24486512829580       0.376057938252932     
 -0.342383558996138       0.131716084211589       -1.20063261268365     
   1.07173140344141      -0.550670962369122        1.20822148540497     
 -0.535486611187486      -0.198223083204846      -0.546164829753633     
 -0.703845157133032      -0.112142595422122       0.794547518189450     
 -4.291094149682356E-002  6.689535445937674E-002  0.767807227159924     
 -0.997316561648306      -0.127183726859223      -0.837071076374139     
 -0.196275190074009       -1.27537166330201       0.557307276905633     
 -0.377406199187488       0.144544152162692       6.050911035980438E-002
  0.605560272250553       0.654888296353300       0.264634525247618     
  0.593749967780481       0.180352854580470       7.098090244531635E-002
 -0.658316708290713      -0.123566363911306       -1.00930453756587     
 -0.955714887392287       -1.80565624113005       0.668769208774882     
   2.63843909069668        1.16838664314751      -0.715209724959380     
  8.451184567951184E-002  0.150396881564989        2.93451350379651     
  -1.16408276381027      -6.186867980485596E-002 -0.176405177886958     
   1.40528872642384      -0.252339173640522       -1.25385131311785     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.8323907848904       -25.4329276059726       -7.20479023696555     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.50355270443520       -6.92988675123494       -9.32296108917746     
**************************************************
     Configuration num.    663
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.669005235238951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96684929968647      -0.426939887991602      -5.074117413221060E-002
  4.642240322954621E-002   7.79458036944028       0.531595844157321     
 -4.059974361079720E-002 -4.422011344609066E-002   7.81461846247049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17671719490394        3.68468462793646        3.06189157441256     
   2.28789286326972        3.62495855544416        2.83585003465951     
   6.47821984458693      -0.178404935068555        2.86577129708996     
   6.66859878995616        3.53740302037909        6.97034108116295     
   2.29540618155760      -6.118248411830895E-002   2.90852436539554     
   2.75291220724102        3.47692741085512        6.69209437528111     
   6.45097216520121        7.29469964482052        7.49897223761638     
   2.40259448179315        7.46480556348612        7.19320967545358     
  0.482025423526232        5.70263295358926        5.00216271706833     
   4.41263027987592        5.43675666049851        5.06477928917335     
  0.421545526980737        1.78477399843320        4.83969638034067     
   4.41776431503526        1.66991485709890        4.81646140981361     
  0.517107640401657        5.78778730510314        1.26682921944827     
   4.46367864475879        5.54638793008762        1.15255574953191     
  0.323940822984474        2.03988582050331       0.928279440234697     
   4.35889802668078        1.63458024515825       0.837300598349581     
  0.887358911263156        5.66084837104448        3.18980489737249     
  0.145768478148651        3.68124200698435        5.16002379921324     
   6.53116026994602        5.17919785311173        4.88621150127624     
   4.15531382198109        5.02793925820796        3.25428571729163     
   4.58301960018836        3.60248454893686        5.35823771723564     
   2.37092224080136        5.71866161084973        5.44681701065650     
  0.438507726128013        2.02982853379735        2.90092151761851     
  0.602358857536987        7.62962745834044        5.03145446361299     
   6.53507401347828        1.25271079290594        4.92656326260158     
   4.81181092071579        1.83799372329652        2.83959749682422     
   4.46575309943951        7.46366440966958        5.04411421504464     
   2.46777646028009        1.72135128896776        4.66076377452209     
  8.966576298846171E-002   5.97143778550564        7.17544396548819     
  0.356504262363851        3.84840801123884       0.955017295240648     
   6.50995858819226        5.61908515280080        1.54192465744726     
   4.77016950483035        5.73697867553340        7.06031486775439     
   4.70400761397777        3.61468743006584       0.839690396940692     
   2.61831378173381        5.38014420058221       0.822286800550635     
  0.373070230990435        2.20372427837160        6.94452795779811     
  0.680016178377314        7.66853335897459        1.47550856857988     
   6.47221540497195        1.23468628336320       0.911322980590816     
   3.99419628124280        1.45725859208819        6.71199938163032     
   4.48850614467632        7.43772923571009        1.31305205633397     
   2.44180654978607        1.83339780274696        1.05339965913929     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.775852240178     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.36742593954625      -0.124653908518577      -9.642035624055197E-002
 -0.185541278717599       0.296768398148748      -0.558657538125801     
 -0.631078375282374      -0.362258114924314       0.382407797893087     
 -0.717234525522917       0.208809560446601      -0.854882553382439     
  0.594798229467982      -0.488022643904447      -0.710177566186025     
  -1.95840487748901        1.09246239287548        1.70786070545526     
  1.487820348906431E-002  0.678303654386627       -1.09565231822675     
  0.131732712681282       -1.03816285610081       0.198994697559959     
 -0.742708809933306       -1.00769567854384        1.72773795401243     
  0.809956738158383        2.42084661359148        1.32034018399996     
 -0.289848022652877        1.19914231338817        1.39655424029049     
   1.03673716420182       -1.74945245627062      -0.399041681418569     
  5.701417328513201E-002 -0.397282452540822      -0.221863743690142     
  0.717777267081690      -0.792197197062381       0.709077105817196     
   1.68008338245884       -2.17485360017652        1.43211815349714     
   1.45084894494677       6.231676428610807E-002  0.544205594553775     
  0.389472025914685      -0.637351835796368      -0.948766961916260     
   1.62587680146083        1.44267359822332       -1.71432432821168     
  -1.06149628066819        1.33417925269711      -0.496824415747956     
  9.638703154598004E-002  0.886153496645088       -1.14181292855767     
  0.282639618091500       -1.68624855270967      -0.647323304478388     
   1.02412192794171      -0.668852205537206       4.269691301393765E-002
 -0.421714619189445      -0.588921031860358       0.210300789491799     
 -7.461223775317549E-002  0.736110999466003       0.189589101714667     
  -1.49141470466267      -9.858501175139768E-002  0.106002681140840     
  -1.38995382395788      -0.463683970069033       0.403174569980422     
 -0.464988791368636       0.205950890101543      -0.808776782343085     
 -0.275426799001211       0.673972540855621      -0.211098937380047     
  0.478490898036590       0.108488174824862      -0.351442639647554     
  5.377951597602197E-002   1.82931820574478        1.60606523065690     
 -0.353219612948887       2.524281413618512E-002  0.443562908574127     
 -0.288421116814004      -0.212767912362881      -0.622159707201698     
 -0.301095781360349      -0.682927763267138      -0.145409071071671     
  -1.32099242649047       0.262446834727382      -0.132323880645186     
   1.09645102954617       -2.09281578462442       -1.86684590951159     
  0.247162791979285       0.779270895052190      -0.467599296873917     
  -1.05493090783343       0.513715989508099      -0.646124254704497     
  0.734304298129449      -0.388738251777092       0.496001345099984     
  -1.10192663481695       0.478193047500787       0.879547936410945     
  0.233867945881618       0.420902195848208       0.328406830612706     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.3367263668072       -6.68158727989237        1.20285854797706     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   35.5820467143149       -36.9653159331921        6.23320275884043     
**************************************************
     Configuration num.    664
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.669005235238951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01393288465631      -0.115350915191144      -0.104522422841706     
  4.898148701046508E-002   7.89858328671387       0.162759404075785     
 -4.074036844258347E-002 -4.437327810826481E-002   7.84168586016910     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24790920031993        3.87655200040847        2.81076060858271     
   2.25689602144364        4.09887539615399        2.84695568192721     
   6.42737928282495      -4.165580682728354E-002   3.02384419158761     
   6.65461150571219        3.79933313778145        7.01053793384727     
   2.52408512940089       0.135887899230624        2.95863898891329     
   2.65141405897758        3.70346694091939        6.83697473414360     
   6.57777214257910      -8.491854247443395E-002   6.80015215628368     
   2.54963632908844        7.50896701699174        6.96324875250728     
  0.538285774299374        5.95489125166456        4.96016984383792     
   4.55338431350504        5.84506616645416        4.79963521175120     
  0.394587205290210        1.90912222331151        4.87696876933987     
   4.56079682230513        1.74512701480885        4.81568488638444     
  0.487831584211033        5.91869260199712        1.03021804384915     
   4.52743195282109        5.78413301765915       0.898256785014795     
  0.555071845880767        1.71244195050860        1.02255954368650     
   4.55138026692315        1.71943129082410       0.855666060205541     
  0.770433230517126        6.12681774558766        3.02896750839908     
  0.498735153751857        3.90913772949576        4.89355212615658     
   6.69527099190988        5.83375609459369        4.52326146120929     
   4.34360779625611        5.45671073533380        2.91274727589990     
   4.87417184888855        3.74488934917034        4.85705611772464     
   2.55881813316094        5.63629054460222        5.28243922915873     
  0.148768457625014        1.71138566635975        2.88213511948922     
  0.552934200117949        7.78979947677973        5.35775553621320     
   6.49536505286205        1.64620940877941        5.01452570142772     
   4.40886166611948        2.07559596940743        2.67717363378357     
   4.54462200970397        7.78620707490988        4.72988111305347     
   2.54271258837054        1.87583364203824        4.61228681132161     
  0.119775433778135        5.57265845205036        7.00341925292044     
  0.151745985094593        3.82575606224655        1.12896007913911     
   6.56706285364305        6.18800239258985        1.26245408143873     
   4.83305996335840        6.27408712791756        6.81121146026566     
   4.80220590834706        3.91086600220520       0.355217341251111     
   2.59261302142927        5.36163432753243       0.604024792929559     
  0.838078589820094        1.63958631685383        6.91484766866103     
  0.841642879149342        7.79114565792349       0.827520777083922     
   6.44295427163682        1.61149519034676       0.542576803753290     
   4.31441018195897        1.28387132411890        6.73145580791336     
   3.93407192889857        7.78219912773662        1.17039477220595     
   2.28226260266809        2.63935108754743        1.05030214757467     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.747216908108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.595619203674877       0.323680612165997       0.760604622985482     
  8.343679327065757E-002 -0.838199416082399       0.723374584018200     
  0.550928733699261      -0.914089300597482      -0.943472352854904     
  4.028765163589750E-002 -0.800231228787089       -2.19701222935842     
 -0.513067258624554      -4.299284323830684E-002 -0.125523942380374     
 -0.531914814721663       -1.31114890899594       -1.02096318699106     
  0.241154354584284      -0.793837254677118      -0.468007192003798     
  0.189201453137591       0.779047985752447      -0.333572613295956     
 -0.201978437688333       -1.98188635636270       0.451325486125394     
  0.602734256934753       -1.33796566869258        1.73153247687638     
   1.60245115796072       0.243676791179757        1.28739897296400     
 -0.903637754734635        1.51733382790894      -8.190413971378246E-002
 -8.244483930936918E-002 -0.325349196376663       1.221507030018613E-002
  4.966074747896035E-002  0.807250480420368      -0.323916051209929     
 -0.263222278499158        2.29554192781403       -2.02516358323030     
  -1.08807568608527       0.944197647763781       -1.65792954060288     
   1.15639758962345       8.493583475435612E-002 -0.574651887947114     
 -0.174271676600845      -0.770435883387643      -0.668044681923196     
  -1.95792359347245       0.541430370370291      -0.461689971528048     
 -0.269277441471943       0.463408742115221      -0.837043644284034     
 -0.692741975993319       0.413400992261545       0.894451855056955     
  0.422218711236923       0.801631306032329      -0.586209520491376     
  0.188992243838723      -0.344103912125811       0.940266359189303     
  6.981011254264072E-002  2.050131605908268E-002  -1.32595322901700     
  0.370842272366069       4.585045333569226E-003 -0.210777065660835     
   1.40181563468291      -9.382736220415533E-002   1.02932250753361     
 -0.555389166829997      -0.834703535147235       -1.27584895484316     
 -0.514879547099931       0.135523618138694      -0.298946325940420     
  0.729412698726816        1.48669866423991      -0.228421908754146     
 -0.636137236465505        1.10747812248474        1.07249649120997     
 -0.921377167701371      -0.226726156605769       0.154343924429282     
 -0.543965981070592       -1.27009007999448       0.227546399442108     
 -0.129614687283556      -0.747853827913224        1.38240589072896     
 -0.159787580402564        1.37903890810035       0.809049015370481     
 -0.508745679056111        1.86730269464675      -0.630595066267052     
  0.145971161985595       -1.12004369272995        1.26755819731546     
  0.359557531656107      -0.184442322243819        1.27077547784814     
 -4.264399916018564E-002   1.13055630218854       0.379013720206873     
  0.525121619558397      -0.298704685853758        1.07750512013903     
   1.34995394787526       -2.12865788276305       0.801034162644792     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.0014197808578       -50.3305790105609       -26.4309256863551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.39230176171458       -3.20180883596645        6.60145971338451     
**************************************************
     Configuration num.    665
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.669005235238951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74317360319962      -0.159455486938756       7.783691918601555E-002
  4.833351724107678E-002   7.83408907020361       0.209499772885054     
 -4.111206714987828E-002 -4.477812202004509E-002   7.91323024257028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63923904424764        3.77016804153525        3.57731404753790     
   2.70380234567352        3.49553702260531        3.53405133847126     
   6.53077703315226        7.56366546341340        3.99646356483623     
   6.38332085967780        3.87173041554381        7.86316260583359     
   2.64683853654169        7.45184524659440        3.73405067210784     
   2.81242120601247        3.88729677464302        7.34502735689167     
   6.46440473107315      -8.059018231739548E-002   7.46560215732366     
   2.60384870213886      -9.101871512553356E-002   7.44621979602381     
  0.737049772590203        5.91837677255524        5.81570371988682     
   4.55699384208490        5.88854629397399        5.72483258911064     
  0.560234939016200        2.08955673847613        5.62743130421364     
   4.54584031139645        2.01912465004292        5.38069846378986     
  0.737619906965218        5.91905357682922        1.72688505994975     
   4.70889222447914        5.76858519773821        1.71863819583414     
  0.762431047304495        1.88265682102103        1.46995038757229     
   4.56165314121221        1.75165801597543        1.48813968577097     
  0.682591529996552        5.50972679087508        3.70234781098567     
  0.199899885349312        4.06567559319951        6.26723820358611     
   6.45922984134731        5.68388707039899        5.91152579243803     
   4.77703871453947        6.18247972165618        3.86540830668181     
   4.47765822337585        3.89992504053464        5.07921219470039     
   2.64571083682041        5.82333708483425        5.55230525248006     
  0.800892874800777        2.22748258514169        3.65512922838434     
  0.756409602262270       0.116631447561666        5.32981988451711     
   6.39526866046619        2.13896166057108        5.60306044037466     
   4.38795724883082        1.51376637820149        3.48241420516655     
   4.48750432384833       8.707400321902916E-003   5.90543899952678     
   2.62841766170984        2.15899489064118        5.93791643697594     
  0.814372222307771        6.25573028060884        7.56686471450208     
  0.875765716051840        4.03487349731058        1.43818595202916     
   6.64435490513161        5.69191677594316        1.86755310869442     
   4.85723054259500        5.43336345284544        7.74465594125817     
   4.58849628358490        3.89797829829252        2.00038319279206     
   2.74468160953722        6.15753875752024        1.68308339265313     
  0.522089231439299        1.46471634946126        7.48045089613895     
  0.560036383943333       3.164268401901239E-002   1.91237864470068     
   6.45050606565259        1.75707803370291        1.68484698369857     
   4.48011780316767        2.19774856396730        7.52455385869067     
   4.68730581072449       0.133030643704597        1.01584279926446     
   2.64893793292844        1.90974934171585        1.41339482612872     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.024640922282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.422373102943501      -0.111584860812891       0.746494246582068     
 -0.193004414502220        1.03412110560135      -0.791899404025811     
   1.04373498510461        1.17832110078335      -0.891427277789599     
   1.08747074669679       -1.75647251775493      -2.040194514525917E-002
 -0.269057788367437       0.808158257834247      -0.113735886473094     
  -1.02457150532901       2.542322168469336E-002   1.43055713653863     
 -2.280948040878695E-002 -0.400752940561787      -3.855299686487770E-002
 -6.362479869896469E-002   1.47126059993194       9.549344567574070E-002
  -2.19164481590993      -0.606574015973537       -1.88967143338662     
   1.26742728691019       -1.40065665133252       0.236109902155854     
  0.456546685960172       0.212648507286282       0.371372906044780     
 -0.232115950062910       -1.05361862326977        2.89135695821864     
   1.85082141444663       1.799284087005016E-002 -0.546463075228937     
 -0.693607911232945       0.999001460348807        1.10032703656822     
 -0.859290815102145       0.532547980972295       0.932228710340450     
 -5.265691431372306E-002   4.31111394174262        1.01720215383136     
  0.325598098122504       0.516759495835859       0.646584812545002     
   3.69637213141265       -1.21445410098627       -2.15929627524208     
  0.156114819102052        1.85919407237855      -0.734168555820356     
 -0.705384374218053       0.169742942967988       -1.75637783566876     
  0.198715882939909       0.149698456630385       0.452555827790668     
  0.225000950906487       4.782752923004471E-002  0.834805311457576     
 -0.414450271744087       0.193122342569663       1.309137247792478E-002
 -0.206655472580564       -1.10651699305990      -0.972994055917110     
  0.607315457024809       -1.45750877989895       -1.01754923956529     
 -0.339715853435510      -0.561456159090779       0.618315190918603     
  0.311498739390958      -0.381920665806324      -0.628982091572582     
  -1.25591237400992      -0.379067120248453       -1.70383663968733     
 -0.298938115977940       0.317009522429258        2.40907894771840     
 -0.275764636571338      -0.869560096700984      -0.364997146520590     
  -1.76858949868683       0.182423321231558      -0.192081379005558     
  -2.52700791996906        1.29875977523676      -0.758265240616029     
  4.218543761002286E-002 -0.154470597759125       1.842367748438378E-002
  0.140812322165938      -0.339755825163215       0.263114983994680     
  0.640713114750703       0.801261844173977       0.512721685242228     
  0.351651019268179      -0.574326185483679       0.158638905732232     
   1.16828875567210        1.01245431694357       0.435977695156977     
   1.08370430895875       0.718559780554989      -0.427380665930880     
 -0.414293838588203       -5.30021413155340      -0.155172984962396     
 -0.414262043358661      -0.105603684230035       4.323130470585764E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.5487055233650        28.3293616365980        10.7293900472274     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3344367713950        5.31662177198698       -2.92194626929700     
**************************************************
     Configuration num.    666
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.669005235238951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91127875880923       0.126186830335459       1.325578614610888E-002
  4.991382661647970E-002   7.88881013744066      -2.988581001652692E-002
 -4.073299175404223E-002 -4.436524362429984E-002   7.84026599886932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54092331951716        4.27358903821480        3.86072003370915     
   2.71711715273010        4.39587065135870        3.87887235131189     
   6.61992166510424       0.421062865559875        3.67542491263614     
   7.03188443903484        3.94187720007774        7.67006379530333     
   2.89293146808095       0.198338601332428        3.79805342632540     
   2.93210540859304        3.80597817139730        7.56212858392965     
   6.83045492121796        7.89103211894087        7.54784713638181     
   2.81136335375010        7.65117051825189        7.51997686847608     
  0.676165243775660        5.98642683978395        5.84857697642265     
   4.88563633251556        6.02566750180688        5.82783346320835     
  0.900953536178368        2.02217884686315        5.70434386833336     
   4.70508780153965        2.06685996683189        5.78077676591328     
  0.940305826972072        6.01850078577380        1.86243915812967     
   4.89580004801956        6.06106860498151        1.81273582124124     
  0.898188868830408        2.02285772545643        1.98139544827936     
   4.92489601771662        2.26762506478518        1.78153467738949     
  0.402046414102747        5.66308122798299        3.88543898061800     
   1.18150484985756        3.97658736248553        5.86694255537326     
   6.70698823167217        5.73188703535058        6.16360982984650     
   5.19320993805411        6.55119854684732        3.77002380185628     
   4.66926364006056        4.14248465655332        5.74149474632107     
   2.96415075194283        6.25599471603014        5.41638043980890     
   1.09407417708752        2.17421080766007        3.77202908443529     
  0.428138388787845        7.84122417291822        5.54997933567730     
   6.73986412210581        2.37493591362846        5.71324108333920     
   4.36929287446454        2.01630920513369        3.82681890472606     
   4.93192303169106       0.113677890290962        6.19456629495346     
   2.81199604009463        1.64117385088899        5.79372438464450     
  0.961412302148029        6.15228602811652        7.78172787037152     
   1.26843503017092        4.11481084836321        1.33549948730937     
   6.85910792013455        6.01945911215919        1.38206394665679     
   4.29458157625288        5.90247401184176       3.824053937278845E-002
   4.77959813899402        4.26821729626551        2.25652407139968     
   2.93372087603880        6.02568077921557        2.33767351062576     
  0.652077018929639        1.85554825284495        7.76389351287803     
  0.910557167523158       8.279185215761901E-002   2.23925577414505     
   6.87082253125273        2.34105256338258        2.16545993151067     
   4.89063138475503        2.47260304548401        7.80859941681860     
   5.11252573688307        7.92465242684586        1.72087700045071     
   3.16788754498931        1.66581376807959        1.23936790630160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.133563848540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.521522174739343      -0.155184317224944       0.131474013652437     
  0.132015904687113       -1.40752414505780       7.402331553681532E-002
  0.874541253956312      -0.660301950493448       0.383794074462616     
 -0.224565911165856      -0.394254167672588       0.903224803536492     
 -0.292452306372528      -0.295288847408346       -1.14324766621190     
 -0.226682359901589      -0.176290021824945       0.994323620106250     
  0.267643973541334       0.511736707377108        1.29633927743668     
  0.150013283525321        1.69958655198299        1.36197798474084     
   1.63818982467454      -0.846613339390709       -1.27807966366337     
 -0.781422262233513        1.00021247013445      -9.412663407550230E-002
  -1.05021863157448      -0.767875059302486       0.250387464115769     
  0.507127368483792       0.628247829794774       0.627753332288893     
 -0.892772023830341      -0.322773355260819      -0.177450359431725     
 -3.366768447896947E-002  0.930009365914242       0.581558758201270     
  0.817983857777305      -1.747744253751251E-002  -2.59588710939108     
  -1.97677848857853       -1.80468876509224        1.61888338457318     
  0.578657520282650       5.699745222530640E-002 -0.290165171917828     
 -0.192482578607876       0.513457491259093       0.456223347506802     
  0.261305113750429       0.346690765649603      -9.391170975974979E-002
  0.198614117932064       -1.31425722828215        1.44912979124301     
 -0.540526437653905      -0.734736371297459       -1.31965645204813     
  -1.01577316403721       0.119574468297995       0.294736437377210     
  0.265978868652597       0.918958635833118        1.27144953026605     
  0.231602048727033       0.529999945356065       0.143118651978768     
  0.328300695124260       1.916146184478935E-002 -0.904671497945377     
   1.67024642985893       0.170760517421159      -0.157964197977065     
  4.093040310369331E-002 -3.061634895074187E-002 -0.649423195565823     
 -0.472766611051250       0.362049478293313        1.06705812681885     
  0.491478016182673       0.663891808166871       -1.70963075030620     
 -0.864842811745418      -0.911942574488711        1.79052332025097     
  0.544063423730940      -0.514950443762586       0.377602453087994     
  0.533111994507617      -0.510560312191773       -1.52361032248692     
  4.727906500179431E-002  -1.77232379505358      -0.136049226814246     
  -1.19994770009872        1.22112759515669      -0.426443870944184     
 -0.236708388314340      -0.513382265869255      -0.561410009302184     
 -0.746221713517663      -9.875776208822745E-002 -0.402078548173192     
 -0.328702189566769       0.356950705434269      -0.143325924944259     
   2.04478724276751       0.383173545059478       -2.08580290339866     
  0.522178407590466        1.76419161782971      -0.681224963190076     
  -1.58936957683884        1.05312103102328        1.31164968477218     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1110308314282       -23.9386774439652       -8.40892133986165     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.3188137961550      -0.477894248383579        2.31313993493030     
**************************************************
     Configuration num.    667
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.816728490415148E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87630213775156      -0.140648852019957      -2.641645334540722E-002
  4.765105041219869E-002   7.87369177855154       0.390183123405836     
 -4.120073075390309E-002 -4.487469195571575E-002   7.93029616899162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80343034147516        4.06536363017552        4.36069286787732     
   2.81333608647558        4.14080920054516        4.20497414222122     
   6.74470955977119       0.174033640279597        4.06345812975005     
   6.83490219843812        4.21587220666498        8.04535054088787     
   2.68372508713919       3.131478160548279E-002   4.03714978755905     
   3.04333728529688        4.30802132545666       0.465205849310468     
   6.83935923782095       0.198296004590581       0.136614021378140     
   3.07576585056139       0.184687464780423       5.793781736194089E-002
  0.937774088589374        6.11336550562572        6.43576919530634     
   4.97643219086007        6.06136715333668        6.44838522127395     
   1.02073882471390        2.23800601172653        6.26929975526633     
   4.69554422046084        2.08083835505630        6.05967408468366     
  0.999842235418569        6.23582606246880        2.36799937196865     
   4.94832282305985        6.04662725584205        2.51142279939677     
  0.813729836317608        2.25624992780668        2.26707345815821     
   4.73045416552447        2.13453335768038        2.33955718652512     
   1.00649537152646        5.75566899675109        4.46351781174007     
   1.00990997032967        4.01802103981890        6.76030575404268     
   7.08737396770824        6.02066228885236        6.42984110728163     
   5.11274463958563        6.19384685764908        4.33270652254390     
   4.66352963669301        4.16695576981894        6.37285783871200     
   2.92729542191854        6.30128904914795        6.41542046840570     
  0.672510342226230        2.65735221551632        4.23409392582175     
  0.856578559073970       0.231019389836381        5.84545861839544     
   6.67744990270166        2.43795577514834        6.55940071156274     
   4.58745315205744        1.81681731618097        4.08938997647471     
   4.99554688981609       0.175907821601607        6.18816310878131     
   2.86614176665235        1.93668570633475        6.12443322326379     
   1.31504149378505        6.53402744748505       0.586439425781136     
  0.819204697451815        4.18548983267710        1.90848524971436     
   6.97363449809065        6.21883422386595        1.84188465088950     
   4.65201671733892        6.12444461945542       0.440298149563036     
   4.99215256801675        4.21338750920184        3.00718346807139     
   2.96751972596466        6.15429890495548        2.71758013029986     
   1.02489789165267        1.63706352387532       0.181344087624478     
  0.715664284935400       0.344210540379224        2.79276716012859     
   6.72705205579448        2.22696430844263        2.26039875523600     
   4.57087211617839        2.77307876135178       0.587240211233479     
   4.92592498210367       0.396488463265959        1.71871523078179     
   2.69555147349680        2.29299808475655        2.70370523831807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.012262687422     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.855470769059499      -0.296791398882263       0.142400527319659     
 -0.224549041229099      -0.610161441683394        1.06527268288439     
 -0.162230488237862       0.539203300824988       0.533815046185264     
 -0.302931242163158       -1.41674515425653        2.00628549014410     
  0.420884620046003       0.849226536065131        1.10469208930017     
  -1.56929165877221       0.285557812620138      -0.600070539030490     
  0.553986375533306        1.15639215889427      -0.616014646224546     
 -0.521627813498596       0.545264393485323      -0.466859675274227     
   4.19982580629190       0.495178098619329       4.037455424416753E-002
  -1.50618418892753       0.813968769771477       -1.10016123820242     
  -1.57333886836235       -1.73177000826937       5.461039648965806E-003
  0.996358324618537        1.09659729027428      -2.933237545759304E-003
  -1.02081435588055      -0.660456876805559       0.632711809996328     
 -0.115190040003104        1.07124189177621       -1.55524981449258     
 -7.634614949633031E-002  0.400747036646713       0.214941388311060     
   1.56486837461505        2.00794857529027      -0.805394985357008     
 -0.811085965458519       9.742921106259006E-002 -0.801620529744414     
  0.455612896408601        1.99026165244481      -1.445871263329848E-002
  -4.30778529398696      -0.635091614584947       0.300894347893133     
  0.885125205034371        1.22725820898387        2.03744936155113     
  0.322073429556476      -9.303503028786206E-002  -1.14505669624511     
  0.232453496522146      -0.235386200252988      -0.472370324438864     
  5.547836358565773E-002 -1.787910498649249E-002   1.19433221425927     
 -0.574028272455322       0.231506388140029      -0.965496640439886     
 -0.128468085310841      -0.987101916966838       -1.36368584098237     
   1.34574324160123      -0.393791045507785        2.64736498310182     
  0.611119508855986      -0.195223038467440       0.511852491695881     
  0.162076128797162       0.182702104778654       5.756817088711972E-002
 -0.266202382020159       0.114087219776418      -0.817136799340993     
  0.617347127010849       0.803643108072414      -0.115348716914402     
 -0.941529699277729      -0.779153077199883        1.54380239687976     
  0.862099533111015      -0.824737770233825       0.699761515679783     
  -1.03582993112043      -0.827852489901872       -1.69705124539052     
  0.489467490166583      -0.100081953617943      -0.407074364539524     
  8.878966415362781E-002  0.671484754960759        1.08414610568121     
  0.655760489150407      -0.862224203891266       -1.26430049329393     
 -2.691229846012904E-002 -0.588310700666467      -7.765858103295351E-002
  0.338737813752503      -0.859459167038143      -0.442145315746985     
 -0.416062027594829       -2.09912387495552       0.205651726233116     
 -0.116790607815213      -0.363499173991797       -1.35706861867621     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5663988887710       -9.76407069074907       -28.8267387629038     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.48437079755963       -21.3085990759014        6.16673578048828     
**************************************************
     Configuration num.    668
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.816728490415148E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74780807034189       2.184955453243392E-002  0.227497728680684     
  4.673409194941058E-002   7.66573688141418       0.313677733071844     
 -4.233108857940287E-002 -4.610584631370974E-002   8.14786688118969     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82500155925022        4.12593053790611        4.77945325312237     
   2.98143843726594        4.17827804574023        4.52124893554008     
   6.64324011340781       0.303283037764328        4.27077584235670     
   6.53381130734284        4.22836779624744        1.03549930911779     
   2.84984605401919       0.468079679598471        4.36718238842841     
   2.68156868282664        4.22247963498301       0.274664974494117     
   7.06017574857853       0.575112647875642       0.439150631266534     
   2.78562418973772       0.403593079402810       0.274290488549133     
  0.738009036734908        6.06875678021542        6.68359773817886     
   4.68918222780746        6.03547076910456        6.73430883365669     
   1.14476089486973        2.37220283976094        6.25071253557802     
   4.87995279468707        2.27120497750812        6.70071176510073     
  0.936209769195263        6.21987619918649        2.61063313874491     
   4.67865319207534        6.21343501359706        2.69054570704988     
   1.08583223065779        2.30003126319167        2.41351956244406     
   4.83580437483107        2.36979412620725        2.53233845442523     
  0.930665113671292        5.93988819419770        4.68294495565842     
   1.22235783782968        4.17053436928745        6.22476085948945     
   6.68648048437933        5.89565274756833        6.62612834526953     
   4.64026489262114        6.61137810796150        4.83577251649310     
   4.42672949234561        4.22890114104436        6.45640927060032     
   2.67169227492391        6.36878573071161        7.13050745895694     
  0.806750268912426        2.35171762389183        4.40401400546987     
  0.590488294702501       0.478772419183757        6.43288524205229     
   6.78249063681913        2.79242042376390        7.11736254680902     
   5.14014369237804        2.06208790749699        4.64913115483687     
   5.18953352587359       0.516895895299361        6.91920209652197     
   3.05842609096484        2.00859189924849        6.24164296899940     
  0.811428751226657        6.33442100961597       0.457626800399744     
  0.655480573427262        4.21195580914484        2.27026408193296     
   6.69852931281068        6.56209678198231        2.82661021959836     
   4.39765534711312        5.84565207735285       0.657930959227454     
   5.02664969083872        4.26832668445544        2.96945931549307     
   2.84140718088622        6.18859250689110        2.67333109386963     
   1.13074597919808        2.05085304913313       0.633879262425359     
   1.07955557982867       0.365584682676861        2.69502973829089     
   6.93542579396105        2.12279210844203        2.36136926700330     
   4.49121529355119        2.83321346778253       0.524135511436067     
   4.77959779374320       0.437701558808792        2.20520989389145     
   2.96130418437953        2.74562428334723        2.59722863624303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.013106260762     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.220389136628059       9.904150594918086E-002  0.727368048552229     
 -0.541303320190745       0.850134277430288      -0.134875857047050     
  0.627516624257548       0.554911423199156        1.68862808943935     
 -5.865316250972198E-002  0.684508560293389       -1.54641784631668     
 -0.209416694735870      -0.477611687797199       8.745896333610453E-002
  0.298158919067456       0.912935336976546       0.823082472900079     
  -2.26489135854702       1.468666579097188E-002 -0.176912578037850     
   1.77528933350364      -0.892078215872706       0.128208229629112     
   1.15426465486651        1.09144185354936       -1.18154501666134     
  0.880542116473784        1.52731392846310        1.62015604983935     
  -2.32244928994374       -1.68154872349643        2.29935965757246     
   1.02755793231283        1.53530611773895      -0.204911671892442     
  -1.04052631260788       -1.82240519238108       0.225777562095015     
  0.771030835697405       0.444570986229470      -0.398812451887643     
 -0.688317650218709       0.715584865192153        1.91489600104663     
  0.269468108933928      -0.529036642415508      -0.440895709619652     
  0.331335948868752       0.596379855194786       -1.67229570914872     
  0.716959837164292       0.462488489060080        1.12835407637697     
  -1.15692138680034      -0.806812680490322       0.204414778584648     
 -0.332437861473596      -0.817649809635096      -0.259539993734796     
  2.434784685712371E-002 -0.317792426030612      -0.978251296184357     
  0.612959584943386      -0.153401337936763       -2.31585029315483     
 -4.573789142678841E-002  0.219347707984027      -0.473891177503341     
  0.875787904827863      -0.106425286120121      -0.776220706014524     
 -0.148749855749005      -0.256602496104326      -0.488667295994530     
 -0.391377811694969       0.615215711749481       -1.08741700726089     
 -0.639975664647766       -1.48615039643962       0.365020907951890     
  -1.58265589044505      -0.192207723212571       9.670502974775758E-002
 -0.365161530704421      -0.352884521836542        2.08242666289161     
  0.465526536660462       0.615496316388656       0.570425484261855     
  0.679107457746742       -1.87812319469512      -0.773373923150012     
   1.53819842437229       7.103229290589477E-002 -1.722472915510365E-002
  0.430592274437621       0.910306206676686       0.423305634686564     
  8.122666338049621E-002 -0.700143845699207       0.285245627540755     
   1.33661034520469       0.429986663546752       -3.05948115553815     
  0.730323570694615        1.28617078888247      -0.519036844312683     
  -2.46425770616360       8.617859203200906E-002  0.204381830977097     
  0.886105810002826       -1.21099621225672       0.758515392321866     
  -1.14830051023050       0.689192931489891      -2.835110712035206E-002
 -0.316289468912396      -0.713833155560399       0.906906423718552     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.78259573244613        20.0002316291892       -22.8272326665684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.8199200817177       -7.38287783518148       -19.2042660865721     
**************************************************
     Configuration num.    669
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.816728490415148E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69312801899534      -2.343080806373217E-002 -1.705179824978834E-002
  4.976091254803287E-002   7.94524465839167       6.874105153077376E-002
 -4.128400535615519E-002 -4.496539234001185E-002   7.94632482289664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73031207162134        4.76442542830145        4.61049949766789     
   2.97999684567971        4.85418304882373        4.55300300661222     
   6.38627248800399       0.937481766613817        4.50448061030836     
   6.37410091912101        4.84274724167755       0.726403397151427     
   2.51044364888382        1.03963546214500        4.58620941634531     
   2.81857714367876        5.12661929761856       0.671998634392581     
   6.39359440697972       0.755456260768172       0.709911141685386     
   2.68779890598805        1.03108069810420       0.541849194855859     
  0.787895005942816        6.85102465528876        6.59251857033926     
   4.58679062151112        6.94719012893456        6.47433985864001     
  0.856763879655982        2.94479454988719        6.59390728486084     
   4.57827825005655        2.84740048872404        6.73963817846652     
  0.719702480662545        6.92197194528146        2.81462990899560     
   4.62235172841859        6.86352596105754        2.59149708419650     
  0.839749286545598        3.03058096760405        2.46185242820163     
   4.57696941043942        3.01613632967724        2.56208844086541     
  0.667088820557088        7.18223856671401        4.69121305752768     
   1.13615143787785        4.90245121702775        6.67334155209873     
   6.34855705409456        6.48517949704531        6.12821154487912     
   4.13287700492325        7.05269076885602        4.74664431863304     
   4.22211730099274        4.82959020253514        6.61225380396932     
   2.57156708819554        7.56674280881559        6.70045190792824     
  0.384850862166682        2.61881448424119        4.46149982100677     
  0.331461192138324       0.947160037794603        6.66191813564365     
   6.53433643853895        3.43393065522254        6.80318602242184     
   4.88292722332432        3.11555649075455        4.51850752479668     
   4.95300796428905       0.982768254500017        6.94882714281037     
   2.73983944375408        2.15172105324539        6.46994040592242     
  0.639699809583316        6.69353068236429       0.669246951545884     
  0.549934232845071        4.86745726332848        2.78770214379752     
   6.42257039202981        6.87211264973794        2.88380869330473     
   4.83150416308707        6.77208299546352       0.478122143073963     
   4.57848584278142        4.86819978361533        2.64732297641645     
   2.70829211446845        6.56337604476883        2.58811640982722     
   1.33529996304461        3.17064999370920       0.589271988275504     
  0.968171740072207       0.987467507531609        2.42394728826770     
   6.54891125694000        2.81030688162549        2.17689515664367     
   4.51455474976027        3.02436231254862       0.684231280166240     
   4.32850885527089       0.903195598124828        2.48862063837745     
   2.65822570216248        3.12791905737486        2.82104551976062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.266975196806     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.610353869623433      -0.260994872561099       0.406594093736436     
 -0.613789124626314       0.445285538909168       0.223192819987288     
  0.477767586526423      -0.263977772417511       0.961272411729638     
   1.38980686154813       0.148163700367033      -0.356878384909073     
 -0.671835579714465       -1.20632207322469       -1.72499335141294     
  -1.24267698810663      -0.511236934388823      -0.452675872024411     
   1.55744961650773       0.606344024666347      -0.160017197505920     
 -0.525888120886760       4.449901764908536E-002   1.13123699651612     
  -1.15067631331006        1.09073208167181       0.639545596393177     
 -0.546498474418172      -0.654648760794624        2.17917601422113     
  -1.15848684748184      -0.687414379986455       0.816723866549751     
  0.790306034229428        1.40254858150958       -1.25800849296220     
  0.750579119390067      -0.690283799253832       -1.74098335290710     
  -1.83918727737390       0.850454093111652       0.703201098663085     
  -1.09484266667961       -1.30227709203633       0.770294746240641     
  0.105160311733511       -2.06624865131781       3.934076840022452E-002
   1.23715870092908      -0.370388446834979      -0.685848574974693     
  0.190208473873089      -4.239810243906269E-002  -1.93538144797761     
   1.23341943948410       0.443280129784943       0.824871372029945     
  0.494295092059709       0.120509840842246       -2.40503966515417     
 -0.605082811607663       0.184035948445932      -0.133734161643509     
  0.716379929425576       -2.16321750874542       0.352232620370292     
  0.661487267991680       0.895791611931005        1.06950730081131     
 -0.560356891636811       0.449493352920106       0.501489967713439     
  0.145504641099861      -0.855078529565680      -0.270091895123821     
 -0.306238064970911       -1.14661665306040       0.603226697169549     
  0.110280510177579      -0.711958104352735       -1.44449328735459     
  3.686551113735746E-002   3.00992213841062      -5.436314890363202E-002
 -0.361157486643184       0.413795325953237       0.276926555989635     
  0.137876437442400       0.759421085688668       0.303212924348466     
  0.979664921846702        1.00085085974172      -9.223909696095543E-002
 -0.145363370339354       8.816652108713643E-002   1.48261151297118     
  0.930025129707192        1.70206231133589      -0.173377794724103     
 -0.650733013400331       0.662961059994180      -3.195391296687446E-002
 -0.319133315563866      -0.592694391386392      -0.458554681663144     
 -0.485937070516018      -0.423684276697608      -0.251549239855482     
  5.897378362631055E-002 -0.302040968373586       0.162010984724954     
 -0.878885400276586       0.208741968885425      -0.551944281152276     
  0.797062171200630      -0.383066171738711       0.135836030739970     
  0.978142759641799       0.135361425065928       0.636439780237767     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.62107380009542       -28.0450456153859       -24.6596769580980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.74741444991956        5.51369182373096        9.41100948892672     
**************************************************
     Configuration num.    670
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.816728490415148E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84956254824966      -2.410671346162117E-002 -0.260961355279115     
  4.850557266210756E-002   7.73393816655084       5.372042466941393E-002
 -4.187612087756067E-002 -4.561030812504738E-002   8.06029492399934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81308435500977        5.07555436574495        4.61132536359309     
   2.11982466938594        4.88429174521464        4.94931976751291     
   5.87426046026567       0.853678633289385        4.58331983472061     
   6.04672167717716        4.69961530320914       0.682240950048967     
   2.07908281824643       0.918511914132066        4.68398826237691     
   2.36503739995026        4.97484866675295        1.01646543491639     
   5.90710269126436        1.11484695475089       0.402515545300136     
   1.91193059058120        1.13135022070489       0.532106028597785     
  0.123067181647836        6.81248288251564        6.76534565205046     
   3.94525028626950        6.64464969185476        6.85707420993110     
 -3.849019683182175E-003   3.02075285116529        6.94096232871243     
   4.00447629442674        2.99204955752157        6.66721150814550     
   7.76465356827950        6.93323549468518        2.41376205015562     
   4.10984763872104        7.07500332876627        2.64966061279241     
  0.130497064323924        3.12231197294567        2.82148749912135     
   4.02600996184110        2.94515737393561        2.73761585274780     
  0.320329059065738        6.59244516557897        4.78907128242598     
   7.67896312607806        4.76694237173808        7.06080009062381     
   5.95940098921038        7.04337211481901        6.62569463507664     
   3.72038673532337        6.86284737168169        4.67614100521036     
   4.36290151140858        4.83554699581723        6.60016356101947     
   2.10106180093893        6.31496180562457        6.91301178184163     
  0.398210601090242        3.47966064644488        4.58663388228947     
  0.511488937421715        1.02778314936617        6.55171619293575     
   5.96486005908280        2.54650882431986        6.56719032302737     
   3.86443734666001        2.56317559382480        4.83750451705145     
   3.70506146270607        1.00440793248710        6.81623972444804     
   2.00808710328975        3.24774780246165        6.99550143293254     
  0.107167044937092        7.33807924226092       0.551341179439090     
  0.242460762793365        5.07139818398798        2.41946481110351     
   5.90448128342014        6.72781810538096        3.01518053454017     
   4.26030501741476        6.54678857332209       0.761504631660219     
   3.76300414831418        5.07221762992947        3.33443906484787     
   2.04606604686082        7.24297602183234        2.38449935386781     
   7.57849892891767        2.50246854638850       0.484379630615666     
   7.68804300056552        1.03399143887152        2.94283221452329     
   6.02546479231522        3.33308280041501        2.81677933508228     
   4.09224774115137        3.46688815378336       0.834724243646508     
   4.43878634221704        1.14353159451283        2.47048563484435     
   2.05941180841728        2.85501376803744        2.34407779307092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.947006373659     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16944162530743       -1.41532085276638       0.529837977564468     
 -0.580743707711492       7.457217123214858E-002  0.293315330298288     
  0.633585379636722        1.26235609407867       0.878103362028461     
   1.05144000885719        1.43477705530418       2.336735871676854E-002
  -1.15431764433783       9.934939060961805E-002 -0.103898646685674     
  -2.15729181275006       0.875898392407905      -0.661204051618826     
 -0.483477062269257       -1.89443722445874      -0.358079453541883     
  5.265811325335426E-002  3.227198595379881E-002  3.001628334554615E-002
 -4.724067599214465E-002 -0.387358399076626        1.18981389023391     
   1.36083817784233        2.36930641976464      -0.320232019800630     
   1.45097630370283      -0.613715024712840       -1.24563018936841     
  -1.09793348599377       -1.12847339068699       0.881480215784190     
   2.60544361400520      -0.178226480519650       0.852973687656474     
  -2.06502260823440       -1.76242464236206       0.717910542899223     
 -0.599894431707731      -0.781206513887058      -0.792587099571504     
  2.506074280075598E-002   1.15523497412039       0.718286235750223     
 -0.450791473971630       4.364902484927174E-002  0.174239469149102     
 -0.524043259303871        1.21148713723980      -0.726101399419342     
 -0.235239823029094       3.646776641630489E-002  -1.18918565856902     
  0.884089910913530        2.03057599245648        1.28101849800030     
  0.168929837308373      -0.581259570119737      -0.554974659070005     
 -0.632511707199588       0.406664012785394       0.431850113301519     
 -0.704182151051709      -0.703544095098187        1.44025363760951     
 -0.481482749491616       0.196606726539500       -1.02018123410862     
 -0.240783618613012       0.321442322342892      -0.557284326191884     
  3.137984703174156E-002  0.473974789871349       -2.11493952756055     
 -0.230593745817178      -0.457307906985065        1.08419988175158     
  0.293901824447265       5.674603662906285E-002  3.954966472290410E-002
 -0.821058719486095      -0.208462123245410        1.67478839330765     
 -8.255133055406763E-002 -0.127750930005456      -0.627629158265536     
  0.899833471960792      -1.269454234751850E-003 -0.644669412691334     
  0.250536052603080       0.195521645338886      -0.138672801493528     
  0.528432636251132       -2.23016712458448       -2.71338656762746     
  0.395268191701908       6.245370627392765E-004  0.306220227357468     
   1.29923325574691        1.45654706999902        1.11892052251905     
 -0.155136165833459       0.385045705811574      -0.161692943082114     
 -0.598334876973735      -7.100986470894069E-003  6.703424427095722E-002
  0.826516219018887       -1.35978699452504      -0.543144429588099     
 -0.539542279337607      -0.107039361199462      -6.668735368087311E-002
 -5.498820141103922E-002 -0.176060140084717       0.791935530416012     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2150625320523        15.8151753369523       -45.0011484768398     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.89143095313797       -3.73141960231435        22.6968622164394     
**************************************************
     Configuration num.    671
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.816728490415148E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84531679487680      -1.605124613339519E-002  0.259227496255545     
  4.933609531303867E-002   7.82345579041701       2.190073649044971E-003
 -4.091387953801676E-002 -4.456226157563437E-002   7.87508318942890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12084997839166        4.94785950556530        4.77893576974040     
   2.07096634519553        5.11125413066474        4.54586083362100     
   5.81471010619233        1.33632856626230        4.76074886277698     
   5.86679945860667        5.27361478481313       0.698529993775075     
   1.76777796880100        1.02317779266640        4.35779432799660     
   1.89077370621277        5.05987177301836       0.474373507090254     
   5.80441733579290        1.20119840944509        1.03516595664029     
   2.06024228582849        1.15041170938687       0.602450496104631     
   7.83000618920639        6.82861681516054        6.59353478446503     
   3.98496542274619        7.15590329993794        6.48701202343124     
   7.76133186866015        3.04584949451216        6.75315071920419     
   3.81589212250997        3.22744177467577        6.73205029121871     
  9.932956250894051E-002   6.77366586225900        2.40835165138873     
   3.91142878358223        6.95113697953475        2.63171394131687     
  4.362755619900979E-002   3.01535524060950        2.48538684080818     
   3.87171453692192        3.25644337254851        2.68719568616179     
  0.390021767149139        6.61547749156562        4.53404351129919     
  4.373395608724886E-002   4.98660718916468        6.74918020373207     
   5.84579047500915        7.23826419672222        5.91227959911244     
   3.39825015884860        7.17767804258756        4.55435165563154     
   4.18245717190055        5.19449949948930        6.56400167066342     
   2.03598676347450        6.81928408196858        6.77484958490524     
   7.64678263617911        3.29475231360827        4.68324689236491     
  0.106692049605435       0.954993665829948        6.26145199311454     
   5.87177777199932        2.91203068957599        7.07885704088376     
   3.96875527744816        3.42170672367222        4.65445520707897     
   3.83831340781798        1.17529436479664        6.58373019225310     
   1.87743173295762        3.21191744167717        6.40869781383806     
   7.38701927023356        7.13805342771389       0.814547926881953     
  0.472706196953258        4.96246158635985        2.20486661894389     
   6.11910160265978        6.62444274491437        2.97676079480479     
   4.47601936772643        7.16832123760987       0.555305333868028     
   3.11428275416368        5.17811210887214        2.58449468297446     
   2.05435984828031        7.24362563184860        2.14481883896902     
  0.135880084096521        2.86737743863522       0.659174360015263     
   7.39383127995554       0.960444980377810        3.06563933837894     
   5.81143191216088        3.59284320398522        2.51341939010012     
   3.65265612379127        2.81335423568013       0.717132237130150     
   4.27455757068428        1.28438671455177        2.90483447044239     
   1.90000714596717        2.55129350512021        2.81816964049506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.015109032320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.54137656009010        1.39739309750105      -0.458166001226694     
 -3.514173889752669E-002  -1.46482030253246        1.56049133442146     
 -0.465978228164876      -7.354116286343376E-002  0.124781612358441     
  0.624430295729003      -0.600105006539582       0.569829280248718     
 -0.164952125987805      -0.390052035964634        1.98078731922108     
  0.881340629770750      -0.243448736032296      -0.814421482364698     
   1.15514652459219       0.821348816590716      -0.669687084703191     
  -1.02486618943207      -9.939126334471714E-002  -1.42620433616960     
  0.272758019554527        2.41716996912126        1.38571006779343     
 -6.701728670558632E-002 -0.943148680111932      -0.475933305461490     
  0.996843111599799       -1.03888599209116       0.690036000953389     
   1.19857663049188       -1.30563309386003       -1.98000469793017     
 -0.747140840616436        2.00072453409189        1.12193546404880     
 -0.149169906757339       0.796852365448049       0.536276182309987     
 -0.679226731083460      -3.043435165675706E-002  0.356632282638533     
 -0.663236790888285       -1.18444978160827       0.593638473380682     
 -0.221590893171838       0.245772444636570       -1.05357910553284     
  -1.67409488933214       4.988751097149364E-002 -0.534975564811825     
  0.286568553534668       -1.60065674838940        1.07158466797994     
   1.12842143690851      -0.960041609781860       -1.04602180305319     
 -0.141115447687443      -0.943973459648219       0.801217715517116     
 -0.220287576258985       0.159912668639620       0.680628049555785     
  0.260082228885602      -0.645246302180062       0.657160355852408     
 -0.256861110902198       0.902514117616085      -0.271271647833542     
 -0.450248285296411       0.570657528760640      -0.886262816087739     
   1.00639406296824      -0.253913665332115      -0.332622184395236     
 -0.737066630754830       0.902355900678291      -0.246264699735764     
  0.239676778002597       0.347516291549647       1.634286780971702E-002
  0.805144697221190      -0.454593313765548       -1.12406659184440     
 -0.822452162192857      -0.160311202826876       0.673402677291567     
  -2.16189808418016      -0.893030025216102      -2.473278762106641E-002
 -0.843322221762437      -0.209273810547835        1.67167311264042     
   3.34837410007240       -1.17324175575973       -1.14304563990441     
 -0.874137477392223       0.911341690267386       0.164660957136138     
  0.528181922169055      -0.577963807173378       -1.02573390113633     
  0.984255820401741        1.09681110068901      -0.404490334577048     
  0.298082892224428       5.448561846645866E-002  0.276029205952318     
  5.428599868716527E-002   1.72167426111352       0.927577518332213     
 -0.216246569034955      -0.553313969939037      -0.678081351908433     
  0.133495243939766        1.39620452709945       -1.24143262873534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.81875013450574       -4.78199696707063       -7.68747432866861     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6274187642893       -5.13517907928348       -27.7760098178929     
**************************************************
     Configuration num.    672
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.906794247926699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88907853681121      -3.178889542494109E-002  1.535236536604020E-002
  4.939674336239433E-002   7.86831948946760       4.528107520839065E-002
 -4.048668268961583E-002 -4.409697063007870E-002   7.79285655248820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90944339218413        5.45101509455747        4.23987668365884     
   2.03890255158091        5.48171414539216        4.18601060202344     
   5.98709746805536        1.60837230373133        4.02691629227034     
   6.10575041246052        5.30568644585052       0.284558871832353     
   2.12214814340415        1.42916195801873        3.89099218458429     
   2.09563956330702        5.54898005193192       0.369078909986669     
   5.67062054588705        1.48169756855331       0.369612816330000     
   1.79647055740776        1.39987856345866        7.62588586242375     
   7.77575459883463        7.42654647775273        5.99599020297310     
   3.88638369910985        7.46196544952107        6.06927794576888     
   7.79753271177250        3.26330581328315        6.07953427672324     
   3.82355896578729        3.44361006219648        5.92685242650264     
   7.83376497969568        7.28409896990830        2.15618062541740     
   3.96303496527595        7.28737735165774        2.28900407219501     
   7.87335101911800        3.45829183502149        2.20731104323276     
   3.85084074050582        3.46954827741113        2.16244904482049     
  0.189935366609848        7.12990578384999        3.96383191074114     
   7.69864268729421        5.21070783309345        6.09017010440392     
   5.85307491681372        7.71133116927294        5.51259835973004     
   3.61713944434929        7.31057142085675        4.08170711865189     
   4.26513996774185        5.33423952373296        6.08636281902035     
   1.90037465847073        7.21779707661099        6.19326113822169     
   7.81371094363148        3.79149852279389        4.05345581116773     
  0.152435293486977        1.40929652370875        5.53365848882678     
   6.00709457233281        3.18309197347592        6.39383496211973     
   4.33843959389362        3.46412413206483        4.03628107364457     
   3.63868147560173        1.58671252961287        5.87998588355751     
   1.75397248812118        3.71172972674889        5.88177998928345     
   7.43080408971543        7.29233330814769        7.64795609169351     
  0.243545393263764        5.30760046883655        2.09799530639970     
   5.81259211326039        7.05169018279068        2.49528124148415     
   3.99483651246076        7.56885605743172       0.192891740434355     
   4.04210736119532        5.33161283464192        1.95305729794661     
   1.86707467310408        7.47920738653125        1.91052384179961     
  8.137370957346231E-002   3.20877221956769       0.236918784153019     
   7.64227874163254        1.62484805842542        2.23617166884819     
   5.81325468375349        3.50953954372991        1.89650308636224     
   3.59938113045230        3.02507883324191       0.322920005077503     
   4.21463861377644        1.43096187827060        2.44186699824908     
   1.92889477521762        3.27499286583478        2.39848335954022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.493458135905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12691719244573      -0.476597258601759       0.170044356562094     
  -2.21153363113922       -1.16661670202481       0.296530288992990     
  0.240264702687286       0.386117806602902      -8.993135899285765E-002
 -7.598642984161111E-002 -0.839645458411849      -0.376310974999840     
  -1.25029359668380       0.241264271561966      -0.429807397230649     
 -0.389999469633732      -0.814137372475939      -0.947139647036209     
  0.479882819431483        1.10738481549926      -0.145444272083592     
 -0.403607111084813       0.964402832302239        1.11347194112505     
  0.381569025680499       -1.07558144484061       -4.25904560740726     
  0.911288080668790      -0.612671869643792      -0.786599053671103     
   1.14853436333682        1.72844622875006       -1.00291258589879     
  0.765025337129254       0.115435708292946        1.16435439590932     
 -0.338206950706766       0.505280941459378      -9.160561368372666E-002
 -0.242695810131638        1.08612727271931       -2.14180275722565     
 -0.274364962497213      -0.837254597805331      -0.557380580148122     
  0.835093471594350       -1.40272630686756      -3.289218225856473E-002
  0.477987474047228       9.999106437154211E-002   1.17227823694866     
 -0.967131484721824        1.88161511971729       0.846480342780643     
 -0.640818519572291      -0.963358290726822        1.26174684418915     
 -0.164289103865346      -0.760522954490720        1.25597038157226     
 -0.762427310155278       0.620697218827981       0.546753352822779     
  0.761571509661852      -0.378722147277051       0.740353192908202     
  -1.21969988489384       -1.06161753992553       0.646210536651927     
  0.443715695365292       0.206643568074018       0.808853195565414     
  -2.43215039472306      -0.635313616448715      -0.349223291181853     
 -0.860486955161028       0.813423947521414        1.21715420396000     
 -0.479758489549721       -1.19696672367251      -7.669904004458274E-002
   2.93922634870817      -0.215209655703506      -2.726370866972302E-002
 -0.484182370503467       0.743064285133567        5.11256580224003     
  0.468195829702020        2.70079532583197       -1.64497092898245     
   1.58935192123041       0.885163037655732       -1.09674336557184     
  0.498736716730222      -9.348280840340362E-002  0.343911157863936     
  -1.69913251923404       0.895091178815304      -0.279759177462979     
  0.641166434936470       0.253312779030418      -0.369694039444290     
  0.760965649323848      -5.517461398116346E-003 -0.302989602979447     
 -0.386452651871350       -3.35859478604506       0.368064476480708     
  0.824723853290511       0.115593731319223      -0.376099865016880     
 -5.853084274425190E-002  0.756916493589606       -1.25855200382350     
 -0.865323361191152      -0.592170589695136      -0.619806962915724     
  0.920583766581057       0.381611391559486       0.202899973281927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.3152179691517       -9.02717916314566        10.5702134223345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.88509178387982       -6.78696478311268       -2.59794828728818     
**************************************************
     Configuration num.    673
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.906794247926699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88448947063583       0.182177899617652      -0.200561039378519     
  4.768087791008631E-002   7.84978381758534       0.355175069733310     
 -4.017625919985332E-002 -4.375886598422927E-002   7.73310639352175     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93709206394253        6.06630660156764        3.84410868700166     
   1.94455575434344        5.68335416225480        4.21744630428252     
   5.71388557969091        2.17355182296437        4.20086283867426     
   5.73251696044499        5.99247796592103       0.175007141431354     
   1.59155879930689        1.74764318251770        4.01775701240367     
   1.84867313391294        5.89584635925999        7.93749838092512     
   6.22385012390052        2.01595733703947      -5.502034613543216E-002
   2.26267869666394        2.24975337909140       0.405558916174919     
   7.88272996554844        7.97633699296379        6.10162162545600     
   3.85265395556030        7.77078295018323        6.05436732851998     
   7.86912573014026        4.11238070077109        5.63644640809516     
   3.80140501578371        4.05622099270986        6.02190728924845     
   7.76176859366269        7.81348111301330        2.14739883251840     
   3.80661965562350        7.85053750563536        2.15355659759208     
   7.72813742005809        4.03627973195356        1.95874457802183     
   3.84175729474688        3.86286864110446        2.14330792691530     
   7.78484593017752        7.66837328382834        4.09508333860703     
  0.165209909169118        5.78043039579666        6.31771779797458     
   5.94240452846842        7.90443087330814        6.28729156967952     
   4.09582666872286        7.74993447611119        4.01305713365215     
   3.97262697609319        5.80864178571322        6.18408794833326     
   1.89410955431274        7.60294304467063        5.87887593504365     
   7.60673510357534        4.53315344545335        3.86707724875689     
   7.79469704962492        1.97994071118178        5.31053328999153     
   5.75419335520165        3.82627567219259        6.12520148455516     
   3.92489096831393        4.20076004925851        3.98744067616779     
   3.93817030071619        2.21019228017565        5.34922397499182     
   1.91821691949271        3.70383066145709        5.85914818611360     
  0.239272375402309       1.199564603754261E-002  0.101226072836585     
   7.90900191153146        5.80247711544579        1.69919819586227     
   5.76693041474979        7.75100265638202        1.88597864108622     
   3.50248450565296       0.244378157808286       3.136133516668109E-002
   3.38558878386869        5.99598301429506        1.98562089443855     
   1.76167014639006       3.624617608190757E-002   2.16243011571713     
  5.390484023985418E-002   3.35432140035957       0.200342584259311     
   7.59961451117817        2.05507285828770        2.27771486523084     
   5.71453266194853        4.20028155716305        1.60144241355218     
   3.70414511620737        4.01907969090087       0.143335968552898     
   3.94547707476829        1.97253467678458        2.01766729511880     
   1.74399317620859        3.77035620943093        2.34022672977664     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.772266530032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20879691683608       0.921000318724049       0.451453696079596     
  2.232846673123698E-002   1.16754327661906       -1.43820842325700     
  0.439856355537844      -0.839773718817981       -2.30631867886770     
  0.587593537130616      -0.355330686717354      -0.523200389911874     
   1.65010901320038      -0.130313844403345       -1.02736605758348     
 -0.121635710046539       0.449277502755203       0.706600865498284     
 -0.415714579065212       0.129197836333961        1.25583043180874     
  -2.11679132726117       -1.07093445684771       -1.07612864910444     
  0.181864329144766       -2.07363443133127      -0.838064115206571     
  0.401971973768831        1.06328262494110      -0.149418633642251     
 -0.405741038676411       -1.40275373039594        2.84460808503541     
  0.916819353840532       -2.66710031495837       -2.11856287712450     
   1.17702609947565        1.43521485002129       0.101680841006223     
 -0.829504488710996      -0.123204118941686        1.61626401352235     
 -0.132488283406487       -1.99421656601380      -0.258699036998291     
 -0.174301859288799        1.93477871755322      -0.598882777565767     
  -1.07392607258475      -0.639080443722834      -0.128379261956618     
 -0.896253429603260      -0.317016144796809       4.666404895679723E-002
  -1.29971414350356       0.324264376938075      -1.933073433033007E-002
  0.263771028223663      -0.497358268719784        1.93196686363666     
 -0.373903538350237        3.08712640207560      -0.128359548909024     
   1.25891757087249       0.504585923504200       0.143329734605587     
  0.183298473602801       -1.22741546770070       8.461666463500347E-002
 -0.586009228594488        1.45570818702959        1.15249237131955     
  0.915453690364913       0.863032070102447      -0.563084300369184     
   1.04547404907290       0.763018676763815      -0.332845362407431     
  -1.90349378540917       -2.68237268227400        2.32931495418837     
  -1.11049420570375       0.696316698631103      -0.272503819256057     
 -0.830648595739607       0.725718583954241      -0.469144834732005     
 -0.785044256660505        2.59134406216805      -0.495687641215651     
   1.19762512547357      -0.669755501472197      -2.341921796163459E-002
  0.400781067120307      -0.340802236530884       -2.94921562364131     
   1.44252313754937       -1.25732834013936       0.511640521961872     
 -5.839955849711769E-002  0.338005371321678       0.541660773253961     
  0.496505393555365       0.507040667266147      -0.857607676818101     
 -0.572787942107291       0.113460297008298      -0.501781095147313     
  0.930912246542181      -0.428120192599986        1.49690424668099     
 -0.361530695184964      -0.248161211968923        1.06130775075483     
  0.666975622947582       0.526591874890261       0.523019572669540     
   1.07626138964669      -0.626124276771720       0.284004222620912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.4361903637138        23.7958473982763        30.6391771991542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.5380364282157       -30.3284266601363        26.0336034468192     
**************************************************
     Configuration num.    674
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.906794247926699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.71336786380756      -0.126871057820519       4.829845884819322E-002
  4.994116623979840E-002   7.84174846964104      -9.271677730255530E-002
 -4.192549171142737E-002 -4.566408146654847E-002   8.06979779756583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61669064628638        5.95106704756927        3.86648385226791     
   1.52369802477625        6.09179430705504        4.03143416519796     
   5.88184050603389        1.91197546142709        4.64724398756893     
   5.64955119551085        5.87172754160308        7.88071390799904     
   2.18333309765770        2.16886680708438        3.88039275269427     
   1.63866462772175        5.72154659927931        7.77756913865218     
   5.47495464085151        1.89203729434998       0.113510040551327     
   1.84518672409289        1.89054330179994       9.594170328680092E-002
   7.51287417277185       5.668589814513924E-002   6.02401656206078     
   3.63192407087397      -1.436981150312097E-002   6.14391720883386     
   7.54007037733213        3.83888372555096        5.95166828497726     
   3.68844702019755        4.02844164387005        6.09657776682987     
   7.65176501605756       3.010313742012954E-002   1.89131301244982     
   3.72785531790855        7.71437978421672        1.88517554200274     
   7.58681276237926        3.77495051499746        2.01740781824383     
   3.79032132963544        4.07271790274730        2.07807216094171     
   7.37989825352030       0.105458289244797        3.97952788449037     
   7.28542856712390        5.97858015604015        5.75335121123911     
   5.53892274183070       0.343038855127853        6.52968351069184     
   3.97076694457280       0.179725365169897        4.01355336536774     
   4.02523802955673        5.96481850641861        6.01418839593033     
   1.75444660742411        7.73295356210085        5.98710820815841     
   7.49497769910010        3.88106926389095        4.05826783849952     
   7.65344725016654        1.94631379144189        6.39426802209709     
   5.57267309901967        3.72490106291008        6.17840021519689     
   4.21758863714452        3.70174456233925        4.10467705733781     
   3.25253742251182        1.98053737892051        6.14623232402930     
   1.81093488414336        4.51961277747267        5.89254422553079     
  0.126132453585455        7.70229506555836        7.83931652254174     
  0.273655227433241        5.87701002709215        1.90679860603650     
   5.77118130326711        7.55684548501492        1.52141543812335     
   3.34522235988087        7.76937638646750      -2.185817955486093E-002
   3.66155039925621        6.02278670411403        2.25002222430657     
   1.66706261091419       0.230060651385272        2.41012881568845     
   7.60122835985084        4.01987217515850        7.82642275624373     
   7.36074266177075        1.79793948446343        1.65001815684209     
   5.61735941071830        4.29061670820380        1.84325552784161     
   3.74371558359315        3.97727359832347        8.03664292840975     
   3.74322666965668        1.99640643400393        1.82363041407893     
   1.77209047190226        3.71608749374779        2.22504966073663     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.156454022741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.110317009571365      -0.318734477849570      -0.222319281724823     
  9.865085174828553E-002  0.518121467164523      -0.858470496028624     
  -1.24853621898036       0.277894156701291       -1.88391645821442     
  0.672917942421393      -0.665681817948727       0.137748082159613     
 -2.853389893141130E-002  -1.13817940182618       0.592893515725422     
  0.235677690819950        1.61266988436251        1.54125416864461     
  0.693703769768163        1.59150851519118        1.04137452392485     
 -0.687041594565852      -0.118402083451394      -0.504894215934715     
  0.680049905782365      -0.784278725677306        1.39741705067438     
 -0.779249371429317       0.571739683987763      -0.631814088878556     
 -0.305845998650803        1.16512489661206        1.28742973484642     
  0.991592660998367      -0.743591733909028      -0.721455835225723     
  -1.63695759259703       -2.02612231272355        1.03233117649415     
 -4.639846468455850E-003   3.06710790557643       0.702383991705922     
  -1.02535023111593       0.997930273764099      -5.953181568533046E-002
 -0.400327433514749      -0.631377030733233      -0.339289637729609     
 -0.475059363004870      -0.172502603865386        1.11097507245472     
 -0.213211181815667      -0.802021041097999      -0.194104001899832     
  3.514453100828684E-002 -0.720344781093255       -1.07242620084018     
  0.373697756022042       9.428648527542656E-002  0.577930177387981     
  0.228529281146032      -0.295037291209286      -0.572015198334857     
  0.557894611974242      -0.837240996552241       -1.35480693596540     
 -6.846464052028288E-002 -0.340448323172544       -1.12145970165373     
  0.435956637117720      -9.985566078741949E-002 -0.814540180335636     
  0.985140390202115      -0.445759269430125       0.663511196536249     
  -1.66516436983672       0.714150344235306      -0.730834672490480     
  0.703812209708915       0.654931274477551       4.215620851732919E-002
 -0.544614894563302       -1.58622220095818       -1.30249087386475     
 -0.134647183799307      -0.159664015504245       0.236673941799960     
 -0.497509709739359       0.213405793570085       0.502569648318093     
 -0.588142582245887       0.120079910213490       2.870020586647719E-002
  0.704051241460985      -5.274996692858589E-002  0.188558176912896     
  -1.13473918435701       -3.22531279593476       1.845474866873599E-002
   2.02293876736998       0.221711881524192      -0.513634263524169     
  0.135243033320379       0.376895464252776        1.69212779402792     
  0.329969703932623        2.39622646766956       6.216704302891623E-002
   1.49249559592155      -0.165193805987954      -4.523452746809056E-002
 -0.934564862631898       0.641039429207178       0.442129895428494     
  7.770860003829098E-002  1.890671515925581E-002  4.950422879316494E-002
  0.801449916500234       7.928436013378941E-002 -0.397286939985930     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.86348083486000       -23.5290856290121       -32.3928656396664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.50849141321951        21.6204252832824        7.30297272593985     
**************************************************
     Configuration num.    675
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.906794247926699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74269558387135      -8.457029257889460E-002 -2.162029113024521E-002
  4.961269467153979E-002   7.84988056754905      -1.911399499483813E-002
 -4.205626387148564E-002 -4.580651487225117E-002   8.09496875790851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63345559008203        6.04942410739790        3.84189494933585     
   1.48693455841049        6.14511806132758        3.97025110179326     
   5.88606064002986        1.94679555736237        4.66162219861276     
   5.64738122535717        5.94793321593057        7.86616485851928     
   2.23858235311807        2.11976662252086        3.92829929648221     
   1.69299813119311        5.83047402465341        7.86404966222344     
   5.52901896900377        1.94638686546784       4.225905340374327E-002
   1.77182149077211        1.91171830300726       0.155300671915567     
   7.57144726510642       8.491150075300014E-002   6.04088921982909     
   3.58617405108962      -4.025554974731057E-002   6.11736356250511     
   7.53264245528328        3.94380663960897        5.95659796195334     
   3.59597597669745        4.05133874061251        6.09987502620729     
   7.60194675190779       8.417500474868668E-003   1.97324342612260     
   3.74698479559607      -3.371542591090031E-002   1.90457177088720     
   7.57687717174285        3.82881948119353        1.97438847888795     
   3.86130283641512        4.12729731046375        2.16610665620533     
   7.43284943163636       5.850654680692773E-002   3.91967158258473     
   7.24053637423274        6.12104935822150        5.80352046975688     
   5.67047014923512       0.374074960050337        6.42494637822754     
   4.05319280002803       0.269515549640153        3.83222655117031     
   3.96998583888366        5.93931125371213        5.83569138218822     
   1.79252651702166        7.62377914430977        5.72777818680886     
   7.66257015688089        3.93811243409826        4.04730210541169     
   7.66274695465817        2.04917887693077        6.27591735953579     
   5.63898008091727        3.57073867721673        6.39815613994839     
   4.08022690014160        3.76208844180571        4.13218191024196     
   3.29382606194612        2.14108313726430        6.14071081402429     
   1.72381997829658        4.29174047043829        5.77176405619645     
  0.227260894726767        7.61901891185991        7.91181386286149     
  0.326518969422463        5.87771842818095        2.19454735526996     
   5.66374963663675        7.52990657917550        1.59855332613003     
   3.28920139358759        7.61661702610431        8.05112542334905     
   3.41825810148067        5.79866965366553        2.31676886350062     
   1.92492898505665       0.267522305327612        2.35714785991779     
   7.63355134303908        4.25948827198366        8.01975614361492     
   7.43025115608946        1.94620164412473        1.49703505296379     
   5.83025115481484        4.34059508383606        1.79452789336482     
   3.61596281881667        3.83568959454282        8.02488078568018     
   3.72712065578085        1.88502892319266        1.73918788065642     
   1.77817400380711        3.81719950386425        2.06290700848491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.620606972559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.783068306644449E-002 -0.300253386433213      -3.174813672707905E-002
   1.82571796325533       -1.40438585934742       0.628717370043549     
  -1.07555789926525       0.767547614097819       -2.25168477469999     
  0.699387357162700       -1.36440031083339      -0.166066241443482     
 -0.557901116486055       0.209644813885965      -0.138872396875542     
  9.012849877004991E-002  -1.14449784515290       0.852759415972182     
 -0.157163489366458        1.75881926144591        1.03004654164633     
  0.389814477107943       0.964008151397413      -6.320684536837681E-003
   1.18371042213656      -0.527671231937867       7.606221316098261E-002
  0.509997503398918       0.846671477663824      -0.744750498337500     
  0.675399042300179       0.662311610332483        1.32268830435089     
   1.08501823920458       -1.37825380454274      -0.357135422935184     
  0.697080939240083      -0.296690968002596      -0.923539068016676     
 -0.879772024869092      -0.245112746975375       0.999058282997508     
   1.64221062175597        1.33769471993333      -0.124115663294906     
 -0.670347252961365       -2.78362157584127       -1.35965193053755     
 -0.755969482301562       0.674704832532811       0.292666360071264     
 -0.539170405256888       -1.93639329828627      -0.264283411016884     
  -1.44599214167896      -0.812221582891417       3.128671451842494E-002
  0.729690973249964      -0.161909427166830        1.66223763927932     
  0.551865900963754       0.801700850989717       0.543488948621409     
 -0.131451660145391        1.04698630303965       0.529934030907889     
  -1.64040178900850      -0.810959762402953      -0.391151209319579     
   1.01896309754068      -0.982668295751504      -1.149575503042955E-003
 -0.448156303895717        1.03417011107807      -0.808746138410716     
 -3.191227579286324E-004  7.235016611389590E-002 -0.826073915065611     
  0.245966788799554       -2.14910730288570      -9.984177873725741E-002
  0.275050789966667       0.365919316853053       0.599836886992940     
 -0.668215948816649       0.772483951021683        1.49133444397029     
  -2.05080384107417        1.50647608647750       -1.64947791659093     
  0.910434508254544       0.115900521124020      -3.025675511304134E-003
  0.806894605810266       0.320792461436042      -0.490344661236332     
  0.831591390086788        2.44862126064995      -0.276917852732992     
  -2.14997537589816      -3.427525109337538E-002 -0.602670863727584     
  8.068111637444059E-002 -8.994362267660493E-003 -0.511701912297474     
 -8.488833640547266E-003 -0.734306403982135       0.614653558708081     
  -2.27930834283144       0.441564144536036       0.494996495257048     
 -0.258991837956966        1.50146527775296       0.805835115379086     
  0.979188630178845       0.954656519229892      -0.215607529029211     
  0.503074089675148       -1.53137814599719       0.273565674143166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.35450279947170       -24.2478145892442       -27.1527452429140     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.2819885322376        19.6570371886589        19.8549434602588     
**************************************************
     Configuration num.    676
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.906794247926699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97183832970127      -0.109055911358141      -9.868905029618416E-002
  4.909336055283425E-002   7.90954753859815       0.154480729460772     
 -4.021069405155935E-002 -4.379637146964164E-002   7.73973439682697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14155503066489        5.32588197879317        4.32763963123697     
   2.35623815562262        4.71054810876683        4.26074848618251     
   6.20298724269027        1.11313933338844        4.19637792648150     
   6.76342651444446        4.83392501900462       0.520734135738406     
   1.83952368969865        1.16904943631592        4.33835049899631     
   2.73367732077702        5.21319885086991       0.458502948677227     
   6.56026062445966        1.20993249838023       0.457961531071349     
   2.38788622701058        1.16805730527781       0.535746222548023     
  0.590923222823677        7.05982411982297        6.46740215606411     
   4.52664740212424        7.13878926563715        6.38012298426126     
  0.510906335213606        3.07837026503516        6.35760063982882     
   4.45888123453578        3.06773718309984        6.31659379482189     
  0.605127852567609        7.03163251665659        2.55623221912124     
   4.31925724014230        7.15244658765249        2.55036493156266     
  0.311568396942449        3.10416464838979        2.41698564092971     
   4.20111734971632        3.26707275727726        2.27728619087863     
  0.929218897995413        6.80444672439397        4.65457561790936     
  0.663130362978814        4.91079929908426        6.87929464752252     
   6.31576187144614        6.74701047012141        5.86436067439656     
   4.45334603907856        7.45813792460327        4.42702591071283     
   3.97349725401495        5.17441597404058        6.22492488678548     
   2.59062078055806        7.30042414990732        6.70798191479241     
  0.699597853672383        3.17454017625672        4.36958961564538     
  0.191195102085886        1.04359034545092        5.84593660276948     
   6.62421591201439        3.40429193322330        6.08371606182035     
   4.48642377783128        3.35684195849126        4.28399680609602     
   5.03924597758096        1.06016053022963        6.30440922457589     
   2.48167228631081        2.58771367872082        6.31012022096593     
  0.221953057939074        7.41419460209834       0.579076334782025     
  0.807975415774609        5.01456617250029        2.19121690286857     
   6.59368394059074        6.71702741173625        2.84159303979301     
   4.77684023499193        6.86424302550583       0.564599559551913     
   3.92314572867696        5.25195044468911        2.53903855472343     
   2.41082528341765        7.41009442239547        2.45284294392793     
  0.299821825226678        2.76592734029149       0.412773140366881     
  0.127540130032043       0.960094024317129        2.62098587035192     
   6.47540599497057        3.28141501231717        2.39723647735465     
   4.40911669106215        3.37107909013251       0.390209406125926     
   4.50594539778322        1.38944787924529        2.16791055498458     
   2.30057293617712        2.78841367922006        2.32705738113667     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.761707785954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.489420758569972       -3.89739371421290       0.730563327458211     
  0.756396363643997        1.78378446115074       0.939266006156579     
 -0.668150248265622       0.580839457741922       0.420798549301153     
 -0.209868444674588        1.75211185200215      -0.886910831837895     
   3.26377218691253       -1.63282856439503      -0.110590067259787     
 -0.710541682698584       0.886704744182997       -1.03582980898690     
  -1.91352347393891       -1.86167041470946      -0.321431806491240     
  0.444237128903617       4.637065014767659E-002 -0.205442151866895     
 -0.344003131303032      -0.714632662271891      -0.379166629501815     
 -0.424082823728159      -0.482697389869436       0.388718601524900     
 -0.288431915831563      -0.694527734861412       -1.13733063480375     
 -2.270894786153934E-002  0.809584448150363       -1.95699447908132     
  -1.76210801724851       -1.06011560134354       0.372463576309927     
  0.542055848584041       0.382541957133783      -0.908167549348992     
   2.16359124755981       6.077911585548267E-002  3.314216488816229E-002
   2.56988165656308       -1.30624030618774        1.16553021911318     
 -0.223713089129573      -0.845876596668910       -1.50064421585226     
  0.703630497571195        1.57766991187753      -0.342420255181556     
   1.76761981396299       0.966255848037124        2.49318076207404     
  -1.06618419826459      -0.164274459432955       -1.06800026046460     
  0.442018374632530      -0.963957093729334      -0.703463676257830     
  -1.10122638031585       0.636273313879226       0.614552276079122     
  -1.48506063791530       0.553837660007100       2.819656106218349E-002
 -0.883490351478632       0.420904842651440        1.29330301579394     
  -1.94467811352255      -0.132703252417480       0.754365635788976     
 -0.710886037849736       -1.27181444110749       0.180656444019227     
 -0.473537578488782        1.31391358897154       0.795561288658089     
  0.445815543426147       0.728870021360205      -7.542883074320728E-002
  0.421089947797205      -0.245510111650485       0.155258925535186     
 -0.558100581896304       0.613271086077842      -0.197180259696017     
  7.498439146807181E-002   1.49896969750424       -2.35999539481877     
 -2.145065876408270E-002  0.294022782972014       0.896868845305618     
  0.654475202047418      -0.843064871078769       0.171712234774004     
  0.860302510174937       6.945466830532524E-003 -0.631395869707818     
  0.759505174642496      -2.603590735095700E-002   1.42292842782103     
 -0.200276796770761        1.80512727376040       0.116596427598811     
 -0.873662901599059       6.102529524245135E-002 -0.306005899254176     
  0.438036499700368       2.572366791456610E-002   1.22062030101557     
  0.609448470473007       -1.06349754956541      -0.233618446460929     
 -0.543203049773179       0.385457149838328       0.170716477460282     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.367835638456799        19.9813308619750        32.7374254690808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2964222837844       -15.3814188188019        8.92278886266257     
**************************************************
     Configuration num.    677
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.867726492812527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79190467227983       0.125486846289828       0.177912490173417     
  5.044954353351631E-002   8.06787541048153       8.519121421722617E-002
 -4.086558901447263E-002 -4.450966487933896E-002   7.86578825366606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17719016032046        4.61851502188486        5.84283046997932     
   2.26580115526158        4.41319156933352        5.32674398132872     
   6.31746020153132       0.591230877479540        5.64792581520418     
   6.49559560604433        4.83903115918024        1.84245270649208     
   2.36512274431106       0.415155231455265        5.68729316022205     
   2.77965208515217        4.62001575674684        1.52914231200348     
   6.44783984066446       0.803745878507238        1.41195318467802     
   2.55637402297337       0.951764286750799        1.88340466182896     
  0.519413009909808        6.59861752070885        7.61494346181666     
   4.35610987534065        6.75233388500149        7.64542202085926     
  0.560633632819811        2.57982872998901        7.42718881554966     
   4.45557069157591        2.70352673126055        7.42767243312436     
  0.524631809871857        6.58362943382033        3.60201157228021     
   4.37953225418065        6.82879694624861        3.63222476337887     
  0.590016613923952        2.73433472208884        3.36626446089325     
   4.52250135842611        2.83536038414871        3.60569186884484     
  0.620058726816899        6.72499439842397        5.68113798480972     
  0.124314974351971        4.65982604518002        7.35011175098108     
   6.32042448155246        7.11899335285343        7.55877906878289     
   4.19106343419327        6.40437513697670        5.80526294738926     
   4.80266984206178        4.79059450646673        7.80218001078087     
   2.45765981211953        6.76295524587534        7.66248174989013     
  0.718564117570985        2.43846557386380        5.58692483687342     
  0.648287901604018       0.742921175306090       3.138652781479978E-002
   6.36911581725829        2.62973165699213        7.45147781118224     
   4.47514064299510        2.87149449868248        5.49352189004376     
   3.98837435520490       0.778367806132700        7.32815986360661     
   2.50652069273503        2.99167320971090        7.51453218622971     
  0.364690269509024        6.42604673682286        1.63356969628041     
  0.600001997903911        4.67981105229515        3.89996114580272     
   6.38082014511682        6.66783825788037        4.00405839080006     
   4.69982875245454        7.03767751080247        1.66629139754495     
   4.02722744864212        4.83213279425172        3.45893701199943     
   2.50413178855202        7.14608476787700        3.76280398622079     
  0.214329701011943        2.76071295067558        1.40486483648386     
  0.107189463842856       0.859862436173933        3.32968113138396     
   6.40094445254503        3.09066717293342        3.73244935681645     
   4.43205066217117        2.41879173351960        1.71984478756697     
   4.56387086370951       0.870143837529337        3.89246013821387     
   2.59608713783217        2.80415734006066        3.02757434404017     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.432908423005     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.799950929329418       0.902592922161212      -0.636043096268371     
   1.31672187714246       0.813676181174253        1.59724021170838     
 -9.933092479782962E-002  0.245380686589068       -1.41004708704769     
 -0.236471980470099      -0.124105865262390      -0.459948108402829     
  9.619105215520994E-002 -0.109894670191263       0.611015467583821     
 -0.580512537980333        1.10398525981084       -1.36116302348381     
 -0.593869139434899       0.177920262349465        1.64860547561927     
  0.209581976772164       -2.58911471828470       -2.13171749942264     
 -1.012317952837672E-003  0.320123549887649       -1.05232129450086     
  0.832268799723394       0.454007078657171      -8.782339768252047E-002
 -0.657320027873426        1.25124463732124        1.17912673219785     
 -0.826952665244534      -0.315581633623083       0.851289386195032     
 -0.408746795241843        1.33419730355635       0.452262976281383     
   1.20482243196983       0.364770298020660       0.919107005343746     
  -2.31278047558819      -0.453522563811837       0.503231327103833     
 -0.133187396437122       -1.09589903416658      -0.160964506407082     
  0.261251896384915       0.856044068021389      -0.856519777188670     
  0.656327955859811      -0.353110125908712       4.035587214744613E-002
  0.449338279582160       0.137448607704462      -0.249084621199470     
  0.416456725301779       0.335116495767201       -1.43421909704255     
 -0.910400364003364      -0.592694988954928       0.962598101357280     
 -0.984382240408433      -0.893132180241450       0.818587866830670     
  0.702401243623269      -0.272976878711322       -2.00583997832047     
  0.784732543961351      -0.862492665969761       -1.09019608524854     
 -0.433710229976422       -1.28400962600283      -0.303056689302989     
 -0.666912707424166       0.749485458189193        1.01511794869772     
   1.03398087725027      -0.409942373780612       6.706732308925415E-003
  0.184680515492529       0.423941570367255       0.333601652773887     
  0.121786827049269      -0.263205466090367        1.41261430730769     
 -9.896512629710319E-002 -0.112168522907562       -1.52440552001774     
 -0.284658420028040      -0.466825726968720      -0.334383160690401     
 -0.864065823717431      -2.448788576396204E-002   1.42984763399672     
   1.01463678122444       0.136433661020414      -0.114881460309070     
 -0.863207517272470      -0.555732002662724       -1.20444141905147     
   1.06096663630563       0.959969436170244        2.11430787962113     
  0.924260951250085      -0.858367423986985      -2.571528697611136E-002
  8.623964182412674E-002  0.965802056652920       0.186470889057122     
   1.34415219455835       0.672556824416815       -1.98414801622976     
 -0.318239514393644       -1.07969520681158      -0.131435928306696     
  -2.22903566942799       0.520985984659059        2.47694541308236     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.2047518754816       -53.3771163644366       -18.8704896426639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.98080179801396        7.31811445588605       -10.1267429780019     
**************************************************
     Configuration num.    678
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.867726492812527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01591714198298      -1.639202590363472E-003  0.161778274308390     
  4.895619834313474E-002   7.60326356021471      -0.193363715119398     
 -4.219455922346927E-002 -4.595714233068001E-002   8.12158777864044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77427782331816        3.12538793935343        7.16820448316489     
   2.83419185329054        2.84520736523744        6.55249487062636     
   6.87542324309724        6.84041713131415        6.55629126947104     
   6.67361105041575        2.75017030084272        2.97717890594182     
   2.79860364587205        6.63591686147612        6.61725401553171     
   2.67587271901102        3.08848238570968        2.78445936137252     
   6.92459495297210        6.53456551104017        2.47893513448239     
   2.91449295446976        6.79486113668976        2.61721685949394     
   1.00292684470528        4.77417019390274       0.625446750854271     
   4.72501006729905        4.87286802865286       0.707676621126694     
  0.871144461682476        1.06240845130842       0.629523075059156     
   4.81837605476358        1.29171095962065       0.595030749093722     
  0.722800084773853        4.87643400233579        4.73217445683678     
   4.94674675574008        4.83736605369856        4.68216116147944     
  0.765884445438162        1.08313825302431        4.78760715857376     
   4.96848593598255       0.990006961790067        4.84910141071182     
  0.679056748463021        4.96977598749067        6.72107821732059     
   1.08680046818991        2.91214543531172       2.942488904505108E-002
   6.79427099795612        4.17709553569903        1.09094845806065     
   5.04236927768683        4.51557000836089        6.84483116649729     
   4.30928600446992        3.05845742142820       0.754974281361551     
   2.84884829244572        5.13843640300377       0.420165241979321     
   1.12106203723580       0.925339516471706        6.56570116128387     
  0.741567864309192        6.80098422092112       0.936632362909015     
   6.99690812295260       0.994877804992544       0.380938979236345     
   4.88252628790109        1.54510859076131        6.71963637282458     
   5.29893778610628        6.76649514841218       0.698736833987032     
   2.99916282551245       0.891199234337958       0.944829633953535     
  0.939263304682317        4.50057782001550        2.57938975838403     
  0.357925847248934        2.89428126988610        4.68268745724676     
   6.91555012128484        5.20898973053678        4.45014020746153     
   4.48961411601865        5.17570718898400        2.78581370544697     
   4.95271177215921        2.90935053444964        4.73346132635987     
   2.69133849563865        4.63681953938653        4.96610639844048     
  0.483884318623023        1.48129605817711        2.44925282876223     
   1.03783416687487        6.92194585927755        4.41444474733699     
   6.72953148340306       0.871360403760925        4.99286061425759     
   5.05386337884640       0.771745459803794        2.85979070651113     
   4.64550440847476        6.65907247629940        5.29817937108245     
   2.83411786098457        1.28024063302759        4.61564827821148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.365159057481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.904225177429019       -1.49685649225582       -1.48342832551499     
  0.314620642201630       0.250251804119732       0.324642513820621     
 -0.165470932867973       4.967933180162918E-002  0.791388228728469     
  0.521316739252189       0.156166824364248      -1.645350294087789E-002
 -0.609732778058388       9.098658648908370E-002  0.437103143498693     
  0.254066039463202       -1.34583083426495       0.103460671935595     
 -0.336077011972253        1.10464269017108      -0.179479585067052     
 -0.232166201404007        1.59046510213486      -0.303363102224247     
 -0.939385257614504      -0.152237586960205      -0.370448612583252     
   1.06194390543983       0.284017862519121       0.134869572525257     
 -0.406886043740100       0.368353712258300      -0.957654375063033     
  0.807355638810951       -2.83640453265363        1.34229174367545     
   1.02441625757231      -0.570766542912602       -1.29317864662041     
 -0.822404271025600      -6.449336721797116E-002   1.32104983619482     
 -0.466325681594101        1.15161328103766       -1.37200949294749     
  -3.10607347625469       0.898516915077953      -3.514498246469693E-003
 -0.774963837669114        1.30248841833272      -0.324269268745580     
  0.110043729307260       0.365664976431787        1.50661205135155     
 -5.140665943104680E-002   1.86044533498577       0.194334889734099     
 -0.303686171676322        1.40635484819737      -0.271727145658525     
  0.511024021714144       0.461184568807766       0.694735871362082     
 -4.367221203812253E-002  0.866924297273292       1.614886324311756E-004
  0.288844618799733      -0.957012417336921        2.13159824089628     
  0.739574220194236       -1.24700742180160      -0.429521208514281     
 -0.866872228310192        1.29284942836018      -5.212498886604243E-002
 -0.539183047071253       -1.33669100219506        1.57865952137268     
 -0.613665284369503       -1.18946014444406       -1.59491691361630     
  -1.35785973256873      -0.476209298920260      -0.261392891501268     
  0.548039641583897       0.784184228727418       0.181246722928263     
  0.639103680636972        1.52122024571973       0.951193977031507     
  -1.46931925669615      -0.649544161623320       0.556018439183148     
  0.547130129896128       -1.05126646759034      -9.860312561685087E-003
  0.128702095538282        1.46854050942981       -1.65661922279597     
  0.217760903652452       0.105054953773605      -0.533528453649119     
   1.11634093712552      -0.688439954000023       0.878396788463766     
  0.480192350989216       -2.81242205456555      -0.422664612500646     
   2.22795086421376       -1.06368923226401       0.107458498580708     
  7.051786245356818E-002  0.160090273241644      -7.008552012315436E-002
  0.709778986906219       0.412619882282125       -1.02203838469481     
 -0.126059133584804      -2.137541247181464E-002 -0.596305871714104     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.3922366992886       -6.09577618467406       -43.8151227041797     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4570268046999        8.88771871482299       -12.2454059139902     
**************************************************
     Configuration num.    679
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.867726492812527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77380627540829       0.112704405261247      -0.117840963376098     
  5.057861480536788E-002   7.83898345745059      -0.219641511558160     
 -4.210805264752447E-002 -4.586292177003845E-002   8.10493703590308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74867720842918        3.19316870409023        6.82927959383038     
   2.72517674446808        2.75115415394591        6.77003554052554     
   6.75693077704367        6.96280941734735        6.38769465954779     
   6.58763240722647        2.91735626592380        2.81949002133770     
   2.83439824528621        6.70063311466786        6.69681166209789     
   2.83216005623571        3.28049467000995        2.68264160002653     
   6.97488346940878        6.67796261858475        2.38330873894531     
   3.12876782261537        7.13780919274081        2.67120725868481     
   1.04201210237240        5.06418263301150       0.549030867296103     
   4.90261307043825        5.01156292286147       0.690911014169779     
  0.837410359511941       0.930482418352031       0.720710869909629     
   4.92485143465554        1.04552389369885       0.825903675356126     
   1.05574147271379        5.00272088608844        4.68415401738170     
   4.88552459930922        4.89260448871418        4.76242005768448     
  0.953082499052524       0.924927279555089        4.64902153837543     
   4.74460767200185       0.971963653509537        4.87207521584412     
   1.10838955220261        4.42129811116677        6.59572238484433     
   1.17619661829293        2.94650777306855       0.633514184745413     
   6.87842988905170        4.80088041566755       0.350850228381079     
   4.98842302526145        5.44974154606322        6.75047317560663     
   4.57823443787659        3.11234175538644       0.348221180099445     
   2.94201239035755        5.23981029543613       0.340216530409112     
  0.531434023501638        1.33116255402391        6.72723707114459     
  0.615257194667442        6.88398990469475       0.244823221969780     
   6.75767497424037        1.34812901904284       0.905146657084640     
   5.17030181076914       0.826198650269677        7.06867391497057     
   5.15876345739791        7.06028525653329       0.977957789087066     
   2.76055971527399       0.217422666871697       0.546625646491239     
   1.36673906383171        5.39716798996183        2.44177399571370     
  0.644911860596702        3.14714794775216        4.14944846990767     
   6.81571138763062        5.44996779521001        4.53068374177438     
   4.97170653252368        4.63159490374551        2.56160294548207     
   4.98929845542582        3.10163060202877        5.07512934826536     
   2.91252506305187        4.61179907949762        4.70378515660907     
   1.07006192607557       0.830003627174911        2.80428419169054     
   1.20504213837860        6.94998463822257        4.80314982814084     
   6.80561785493812       0.859692958379603        4.14124247585701     
   4.64151444126573        1.49539830227754        2.92883915066752     
   4.77427817436606        6.88404019190038        4.74959872316953     
   2.78811273035642        1.04870380259182        4.91890192037632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.308055274501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.164757028450610       -1.26127815747491       7.773535109610011E-003
  0.210255834517165       0.471035353777809       0.315168263739685     
  0.261288872730061       0.647105932444943       0.171733117581638     
  0.429992131792752      -0.991540602521410      -0.821392857243777     
   1.02647209046506      -0.106856624050949      -0.891990888739443     
 -0.801496960119861      -0.647624051144358      -0.287857829497024     
  0.528444495981241        1.33929018856286       0.670721564316661     
 -0.539440056421003      -8.025359648875349E-002 -0.825218379341481     
  0.757694808418586       -1.52396689947393      -0.603431804866153     
 -0.242827825629215      -6.241999040294864E-002  -2.48588064949176     
  0.322006613161137       0.900437513102398      -7.665714789405155E-002
 -0.686208067222917       0.471884680133990      -0.714803994634651     
 -0.611120034832115      -0.677646085102966      -0.784827126431093     
  7.360087366648979E-002   2.06027420028078       6.184294725554626E-002
  -1.76169130988039        1.14298770493381       0.778877178571634     
  0.921083133310688       0.694055243200748      -0.378969339181660     
 -0.913752172662571        1.42817121909309      -0.117318985888671     
  0.961056047117593      -2.101813501620984E-003  0.982157595313722     
 -0.140291536267205       0.777801279864396        1.83021619397432     
 -0.397882009107702       -1.20051152105647      -4.901237766218680E-002
 -0.264119517141469      -0.591221432899584       0.400085669059807     
  0.494304258708942      -0.637684592055188        1.20272696539563     
  0.854479060097076      -0.748701243233727      -0.335023535083962     
 -0.541922136423261      -0.282308203138521      -0.348110144563711     
  0.451795295546989       0.365661589308467       0.755805717569879     
  -1.15484177217405       0.348158393266868       -1.76147107432761     
 -1.007509738889379E-002  -1.29362940041545       0.971710396157580     
  0.368636098955300        2.99448558940569        1.32725504576945     
 -0.227997435982108      -0.248345077795777       0.995230712007518     
   1.33707024800942       0.120113450875056       0.835047270775671     
  0.249082222308655       -1.19326191557033      -0.108670007814963     
 -0.821064515325866       0.765778148894417        1.12789289941061     
  0.476849583639504       -1.70273988071822       0.268916327342116     
  0.549708093276993       0.383565786763653      -4.705569671418909E-003
   1.21016430686889      -0.644465001541099       -1.43876638212827     
  2.055977645172338E-002  -1.71385462481896       0.227779058165980     
  -1.04802657088393      -0.324124370437631        1.36136876578164     
  -1.41012865134787      -0.707796907472528       -1.17758288934260     
  -1.21255904738188       0.969597290031281       -1.63768647538912     
   1.43819552986624       0.771294483151572       0.558570930060268     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.504567147120377       -22.7142781594022       -43.8817043926299     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3214704865053        27.7156321374449        26.3320970536160     
**************************************************
     Configuration num.    680
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.867726492812527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95726104654375       0.115204094024938      -0.115925016047338     
  4.936161217520887E-002   7.70342368965572      -0.149492982429893     
 -4.211606538085188E-002 -4.587164901671741E-002   8.10647932283107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98834697193536        2.99521182750038        7.06776725489618     
   2.94367868661897        2.93134618418696        6.88804400889078     
   6.77361657073234        6.77797754664946        6.43408996948062     
   6.74177485237040        2.55629572338844        2.77526224987857     
   2.84384303828068        6.75369250980648        6.60519517892177     
   2.84264868479629        3.14399752169204        2.78051996974502     
   7.34364448846868        6.75538542362318        2.38292426929641     
   3.23941349533995        6.81762600530692        2.57725709810456     
   1.05861754912424        4.95823590620336       0.680663247816391     
   5.04804030046570        4.86762485146400       0.732705322334419     
   1.18362174523867        1.06438859373677       0.714319023262635     
   4.86289394830144        1.08216855002892       0.448337353183855     
  0.982018553776722        4.80844659841696        4.82034487947907     
   4.96358287520308        4.83985623400970        4.63807216423164     
   1.15384914636744        1.14940215920461        4.83115578091428     
   4.88284928407834        1.08110794018952        4.81590082141350     
  0.451257720497784        4.82418811897298        6.83829668738099     
   1.43942972008811        3.02921946557335       0.776316016652908     
   6.86405692210172        4.29284975160822        1.18233192310755     
   5.28839912684490        4.97878743235774        6.84154253100833     
   4.77477142087058        2.84395789063335       0.638534010630195     
   3.02088983881923        5.35947819889207       0.433168932657938     
  0.768128833357267        1.41246146314836        6.84544051896501     
   1.03860486780077        6.83070921218854       0.634835353843615     
   7.08924590445950        1.22662380272318       0.697235342544250     
   5.24853215538907       0.888069183148420        6.81111074970449     
   5.28111827492425        6.89949631582357       0.548991791104676     
   3.04874466271971       0.938491145420863       8.117626328999684E-002
   1.34202041320560        4.94711271767072        2.62936328514606     
  0.713635358093106        3.03284578086519        4.77402991765173     
   7.01841160060457        5.49628772516638        4.33848576017885     
   4.45163448839866        4.79687216680150        2.65904760312352     
   5.48517017297974        3.04652235572477        4.75834204907801     
   2.99295026757201        4.65450635307575        5.07223601350824     
  0.956776337665890       0.884151151632946        2.95309374687133     
   1.44217033737947        6.72146171293047        4.81404249300319     
   6.83462432414407       0.665775953393919        4.36673455004153     
   4.64860343237381        1.23355177283458        2.98281967816039     
   4.57401764653129        6.84045777770493        4.70559321269330     
   3.01231627267969        1.56153513789344        4.73324832407746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.914939234710     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.737550290812711      -7.843268598041178E-002 -0.353766895881034     
 -0.304138310450943       0.858253923072907      -0.532262230605786     
  0.528943919167547       0.452342106781827      -0.532450374553510     
  0.663850028792351       7.025776683410977E-002  0.113360483481981     
   1.02409097978870      -0.878936336472469      -0.128877166776174     
 -3.514324589912500E-003  -1.15768037271545       0.593666293796480     
 -0.476617635697025       0.340839338545354       0.717537702845375     
 -0.587239590965331       0.483784044333454       0.153037661463949     
  0.268058332502990       -1.00176402075010       7.878647600027087E-002
 -0.529157261006521       0.542297777183841       -1.13714229756420     
  -1.67727313299972       1.701940980763389E-002 -0.103530708132491     
   1.73172135761119       -2.24053178136293        1.75272165140913     
 -0.435593458357735        1.41282526299411      -0.803086333913459     
  0.455440664200950        1.02785125396307       0.814263041637531     
  -1.72537148256726      -0.890490794269147       0.199766684529239     
  0.888030297588758      -9.695823883030093E-002 -0.231826880176886     
   1.08138984692232      -3.705380834238552E-002  0.315428245284700     
 -0.296064059170484      -0.137417976372515      -0.290733297634758     
  0.703599472030744        1.69520546541264      -0.741580287008286     
 -0.167094974153541      -0.575317682581138      -0.342235836847507     
 -0.668400951990519        1.99886944102170      -2.437473961965166E-002
  0.475236741787299       -1.00193481942627      -0.498379032991247     
   1.52721058471754       -1.15619402836202      -0.400654883153601     
 -0.708166737438997       0.826448072181556      -0.244454147948473     
  0.207657478717957       0.370956963499311       0.750874860794397     
 -0.271063165678876        1.20705771184552       -1.74251324106222     
  0.223460938481170      -0.474930915859781        1.36207800321848     
 -0.784772994203232       7.404768753420171E-004   1.13680725618868     
  0.156501813886673       0.791827525784403       0.471648201014247     
 -0.168365630443909       -1.08366246152997      -0.298659036817165     
 -0.518059972104929       -1.10408686482070       0.334581321242116     
   1.00329432102202       0.283175298463712       0.384211865949301     
 -0.730949278750954      -0.105159373304062       0.991136501142404     
  0.117193586305491      -0.943917698509466       0.311853472952349     
   1.05140944174155       0.204504896150892       -1.49844323456943     
 -0.479598436476564        1.09499968736175      -0.109583905599192     
  0.253439931187945       7.191702935902276E-002  0.694030021832507     
 -0.208084361187586      -0.575120777376544       -2.42973484769086     
 -0.124118874239727      -0.193959340548254      -0.149945114429510     
 -0.775703491552971      -1.620944131767772E-002   1.41891766069208     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.5711985422461       -14.7885987338573       -53.6324460363136     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.1332488498179        20.8783183935387        6.17920994235546     
**************************************************
     Configuration num.    681
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.867726492812527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09650760885076      -0.265014242175985      -5.380593385045880E-002
  4.877463050776374E-002   7.86885905296950       0.166512999291282     
 -4.056092489225605E-002 -4.417783317662637E-002   7.80714665486213     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09136079576141        2.75371947722172        6.53703598959858     
   3.15657707790393        2.92253352214347        6.65698692072038     
   7.32296942813367        6.62548359717048        6.50955649101289     
   7.01625644190673        3.09973010691177        2.76292676725849     
   3.17761739239661        6.85562251344173        6.48423829040693     
   2.99616262470616        2.71817159186459        3.05617940981181     
   7.28605162778485        6.63913737679611        2.57502022118822     
   3.13011047094318        6.68484793055890        2.55236336700318     
   1.26026595928847        4.57108509518505       0.776575432317604     
   4.96436657364463        4.84580429515487       0.525524966122787     
   1.00300058046482       0.984970559234627       0.707194561858570     
   5.16041700378361       0.893246391820230       0.658252225083968     
   1.03174270946294        4.89629920059878        4.64861029014679     
   5.11214063837186        4.89515376812955        4.80536099929494     
   1.09180133346542       0.881257351117990        4.50629744091676     
   5.04896506520301       0.876660072925415        4.53225301284508     
  0.907528241698432        4.64345954351544        6.67569304845768     
   1.36333215119666        2.89332078087782        1.00968862878734     
   7.17490419447271        4.39561366979623       0.836597169085869     
   5.30034513202294        5.49040520716928        6.67527338122357     
   4.89831408094523        2.83196506625824       0.297504557528986     
   3.11592643466400        5.07561147682763       0.346312005210949     
  0.684646403121171        1.38643824766473        6.61211056759915     
  0.704303855623003        7.00063185375444       0.614131232234555     
   6.98756070595510        1.11113105623040        1.20325347155520     
   5.77555025834573       0.676617703104558        6.20571938035973     
   5.19788605978637        6.69701329582159        1.28694232551750     
   3.27323417547353       0.750461993140358       0.291406460950243     
   1.29010853248102        5.22016042173181        2.63177355239356     
  0.930337766987035        3.05310736723845        4.24103085526139     
   7.09248294679021        5.05924710340935        4.54024562108807     
   4.77839758476373        4.20295814865735        2.58257678215965     
   5.16216837843796        2.91482342301414        5.06880694279190     
   3.27441931531464        4.55742020033375        4.72044021834530     
   1.53571108150118       0.742497744143526        2.57489308655462     
   1.27664668365476        6.75052569665864        4.88554516429078     
   7.23541627758627       0.133653591254191        4.31997141426664     
   4.78703868857010       0.980905557512363        2.62396629643741     
   4.58581109145232        6.72770149469701        4.44024487504593     
   2.96438903666478        1.18559002523935        5.01742100755193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.509756325126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278248516711788      -0.116871577477797       0.973031872446174     
  -1.15852240485312      -0.457392923788694      -3.305095345724889E-002
  0.472272451593776       0.711976483702556      -0.285269205756479     
  -1.10730100519345       -1.29658774811392       -1.32138015067547     
 -0.166971699935922       0.218760972657248       0.298795581932022     
   1.25374058325092       0.526461998850335       -1.22323539022995     
 -0.346459736829223       0.712470538117294      -0.177262037670367     
  0.807737519669872       0.289391789932163      -0.103310778154535     
  -1.55849847254965        4.03262809124755      -0.706073968106574     
   2.16203820499730       -1.51781955847719        3.54588300503870     
  0.394311993382747       0.860008884521794      -8.346024144015833E-002
 -0.127805602671127       8.910725581104023E-002  0.890236283904520     
   1.17089976853139       0.279794397371445       0.494034843012418     
 -0.497829808594750      -0.137830171038404       -1.70973284703130     
  -1.23383638501485      -7.291476388964065E-002  0.728839673155007     
  0.427434483518963       -1.31809041358197      -0.660540377735736     
 -0.177529363183298      -0.133952067411930      -0.914163258218754     
  0.290494908044738       -2.52663226564141       0.200604036470373     
 -6.692797427244405E-002 -2.892090447970254E-002  0.232175435025948     
 -0.690143153584312      -0.691327394146492       -1.01262479632617     
  0.739952198967425       0.205366983148972      -0.451123122238081     
 -0.843191480630435       0.353335814471090       0.156070294667489     
  9.663712565645489E-002 -0.657256130214006      -0.681368882061011     
  0.655295268496225       0.364319587228479       0.258356184023990     
   1.23068021056342      -0.228667633633523      -0.687892072311403     
  -1.12813212521841      -0.439165213836122        2.26010100027195     
  0.457204573300585       0.206110319551787      -0.960459108937725     
  -1.04197635368116      -0.740759101282990      -0.636495552695231     
 -0.638809679865618      -0.736715136587940       0.412459316992430     
  -1.10387901543909      -0.854468883655953       0.551907503197179     
  4.890027625756223E-002  -1.04328970505910      -0.552191904962823     
   1.16375761406949        1.16512881163893      -6.803654508539980E-002
   1.22520929898829      -0.281639266043544      -0.470214516528129     
  -2.11610387675907       0.137111075604300        1.00463201557912     
 -0.672842823375729      -0.711357525530344       0.844937132480801     
  0.815274998189154       0.856508975202554       0.328984229938967     
  0.416932601054038        1.32321049367894       -1.01188948048492     
 -0.487548942469338        1.10348682049566       0.660265369351070     
  0.915917968325980       0.879024933890217       0.456394621299294     
  0.683613116087389      -0.331059981331573      -0.547253383175936     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.6738717223582       -18.9010764884623       -21.7523219793186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.1763813173466       -14.0554671684477        5.73047378414082     
**************************************************
     Configuration num.    682
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.917074202032637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74855051196339      -0.183378881918299       0.199814904772224     
  5.051302262275627E-002   8.01957910684200       1.384669532040644E-002
 -4.046163519683794E-002 -4.406968959809786E-002   7.78803542369784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69161023271589        2.78280378417482        6.19006562409405     
   3.93188384671305        3.16879057182820        6.28476162280354     
   7.63597379323614        6.75280620981996        6.39975266976462     
   7.57469171058035        3.09443451987475        2.54708108857328     
   3.73757937032790        7.18975644362621        6.06930670327136     
   3.66789236680073        3.12532292640079        2.36440753369454     
  4.183690833483857E-002   7.35026693551629        2.12792816338225     
   3.82045347089228        7.21200166728457        2.44644003254656     
   1.91914691452041        4.95837451831939       0.280219183694150     
   5.70129066221027        5.05446537333748       0.514013225858155     
   1.78284667214780        1.13540679576851       0.430207469335570     
   5.74925568160468        1.09444548915934       0.392653256394031     
   1.76432727249770        5.15656902749533        4.20183911775476     
   5.80739514741933        5.05226143595928        4.38839037497368     
   1.80481498050254        1.07357362687226        4.21742844033792     
   5.90120283246578        1.00996470007468        4.42780189717455     
   2.17453779351590        4.65725956653631        6.10526316127903     
   1.78641004976760        3.18386751466143       0.617370201009080     
   7.56620235059207        4.49079472540931        7.97993191304853     
   5.30762216423301        5.32275535540208        6.34843577669308     
   5.37362148118422        3.09696234662959       0.402542874918856     
   3.74002896118701        5.27984802053809       0.928593575173837     
   1.92958019867889       0.776949448904285        6.28553048003597     
   1.85309862007674        7.06000487541681        7.84704457051506     
   7.53672207735978        1.29804946918259       0.865669731134556     
   6.20300935273148       0.793927429368743        6.23282341553906     
   6.09392709103698        7.03830149573671       0.477048104203393     
   3.84209855647720       0.822632648471573       0.193609850242974     
   1.44798979949597        5.22485882822709        2.32557325957221     
   1.96515455778099        3.07783499654645        4.02451199686424     
   7.71756235652613        4.95465511563046        5.04322522225484     
   5.97727482097920        4.84457498559829        2.41573256019444     
   5.63827449653309        2.98432537078568        4.53452231092680     
   3.64384059017016        5.37105116308682        3.80973108684412     
   1.89470183080256        1.13251953606724        2.29435498473894     
   1.90440565344249        7.26544619934116        4.23978551746380     
 -4.960509299447955E-003   1.43560737427979        3.88117413980598     
   5.43595469341314        1.29512944587426        2.33936920491060     
   6.20821373105513        6.89931268411734        4.17867745548216     
   3.90471942665973        1.01370945864658        4.58771155587098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.104488351921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11247788984097       0.884178921663317        1.19051202508517     
 -0.766447674728512      -0.833994147318669      -0.349784075995829     
  0.417304850855385       0.717275379253426       0.492554460187990     
  0.471933101223051      -8.191529602527144E-002  -1.74178420660981     
 -0.530080586747640      -1.382285210609032E-002   1.54361523091236     
  0.753538368896334       0.195857646795105       0.185753525707917     
 -0.400563921661355      -0.540972458423360       0.136092547688232     
  0.287266019273996       0.209171751053424       -1.22622341865064     
  -1.13879472818162        2.08328124662284        1.12236596169487     
 -0.183794407509351       7.203487930509074E-002 -0.126461723477726     
  0.969157244253255      -0.243108517860358       -1.77307879908177     
 -0.936261681964404      -0.169487424963037       0.850164747431461     
   1.69058779231212      -0.611048727276563      -0.111464413086828     
 -0.927200974335136      -2.220801200427507E-002 -0.196257548510915     
   1.65197286223178        1.31711346414346       0.829473681772489     
  -1.87035809585204      -0.107924087265568       -1.99936561031304     
  0.198139268790070       0.791108682684212       0.438865785765142     
   1.24007051590566       -1.74380517862900      -0.340471917656312     
  0.298069118544261        1.04822381920898      -0.591913700504549     
  0.314214403852400      -0.901632377510757      -0.687107969667829     
 -0.153716086622941      -0.235229224981295      -0.763707874559124     
  0.587215057813416      -0.376468953680884      -0.692626649046644     
  -2.18722629573535        2.81742170973996      -0.974189860369081     
  -1.18913232563325       -1.34922029632417        1.30986408365945     
   1.37376364856411      -0.581317378685487      -0.881650657692054     
 -0.275199062086804       0.108464065909430       0.658784759157951     
  0.311872840392334       3.371612296133435E-002  0.916771857833828     
  0.290393739236244       0.317350680827325       2.840258854686334E-002
 -0.886312147633524       0.717279729759701       2.704192202999602E-002
 -0.332703744411919       0.461243994331004       0.569134278232243     
 -0.992396094635853       -1.57159938194634       -1.19402235105653     
  0.280934103485817       0.105246299414955       0.892129832619575     
  0.610008813338236        1.31252444866737       0.350909693113918     
   1.35914868461769      -0.729325329260106        1.34126908456673     
  0.884519894202888       -1.09088078340001      -3.764323475553795E-002
 -0.583857992020855       -1.56373178488928      -0.460961418007907     
 -0.958477284002822      -0.574834053851994       0.620846016483818     
 -0.126829648744963      -0.609014958027597        1.17531115729066     
 -0.635222680315557        1.20700596027743      -0.193600672846096     
 -2.303083321205466E-002 -0.443700187648164      -0.341553445520032     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5989748988783       -38.5346696297943       -10.0286280428666     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.71533042272135       -5.26024212561919       -8.69108590645235     
**************************************************
     Configuration num.    683
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.917074202032637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83983032175290      -4.536676673004991E-002  0.153032793968476     
  4.764389061853590E-002   7.73937388323934       0.227368973601341     
 -4.177079321798555E-002 -4.549558816471679E-002   8.04002150866849     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.870846291066030E-002   3.12363370716166        6.59598718751743     
   4.08270207439604        3.11810074749741        6.45620361110914     
  3.851072715769843E-002   7.01409935392414        6.65843852721498     
  0.201862437579281        3.05149235833311        2.54865847017772     
   3.99407195085057        6.82072122682536        6.62359932432388     
   3.99858284909453        3.22357249992294        2.44628906249554     
   7.76077654214056        6.97700130705287        2.92037727598875     
   4.04293211638098        7.06319155073492        2.62080785418533     
   2.02636963986622        4.97530097617551       0.530793445441761     
   6.10618962622803        5.06096202593220       0.583273050698989     
   2.05258614616634        1.16889579772651       0.541169985459304     
   5.80978604712955        1.37213167864967       0.475699155376387     
   1.94196819672148        4.94713710679478        4.51600807957879     
   5.88085858975770        4.94306433277038        4.67386596670118     
   1.96658001228688        1.21172975021458        4.48154197423391     
   5.83541605872112        1.08460516667157        4.43853464888686     
   2.12617371584196        5.26317348126726        6.50020117079173     
   2.20254069994202        3.18155425067583       0.184195872729972     
  0.112047485665993        4.97834399663296       0.461400461121218     
   5.82611710221065        5.08934208194932        6.63076523678994     
   5.51400355151751        3.13569436560331       0.307488487082598     
   3.96593162484473        5.25365597877618       0.519760877367005     
   1.62673925629956       0.870146320137496        6.47583399067356     
   1.90475056549726        7.12918339855673        1.06633188935906     
   7.73524229289820        1.38113274671570       0.741211922192580     
   6.06851890276253        1.28449655962050        6.56710084266137     
   6.28505239738999        7.03922446671746       0.943424491484239     
   3.87924479076849       0.918273876541918        8.02716860624495     
   1.96993633909638        4.99206439836704        2.53120228352728     
   1.57908456143860        3.07087963350514        4.93564929028108     
   7.77596093854729        5.44414841141202        4.78899114086812     
   6.16902362111784        4.88102081993777        2.57688120978401     
   6.29275237920861        3.01071710157750        4.56713194488380     
   3.92673460621492        4.60064784451457        4.41239895060395     
   2.12317697061966        1.81738927653595        2.53645096969142     
   2.58927672893336        7.22666221125347        4.10402530589293     
   7.76508747848627       0.805671689451930        4.58637592222138     
   5.45548813298543        1.37799151317168        2.41798331485175     
   5.82391810137281        6.75946261707313        4.39627133531212     
   3.99458625969568        1.15156290416841        4.69865172660264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.033266252962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.575222071411482      -0.975858073743940       0.227634376789248     
 -0.785814595324497      -0.692733944639000       4.095994877412538E-002
 -0.222855883415188       0.594459273480034       0.332040201261155     
  -1.59658917225258       0.783800352848429      -0.158151454610844     
 -0.487953292995141       0.993370514169002       0.192673750172977     
  0.560787586556509       0.698592269251550      -0.253824830550226     
  0.713691213795462      -0.825131965592009       -1.32387850600783     
   1.09748287579239      -0.650081382026798       -2.31460132309541     
  0.595676499008512        1.69489894608435       8.214594313864726E-002
  -1.97625033452063       0.433684527669591       0.891041340888781     
 -0.775006859632625       0.948955032509728       -2.03451772006581     
  0.494286967965803       -3.47298107590706      -0.598521730101127     
  0.201892282838885        1.48087624992661      -3.363300188721143E-002
   1.09539132595128      -0.954064982222233       -1.42778975480076     
  0.441158149147311       0.130154880740315       0.170967172169429     
  0.616011097918845        1.03716301973575       0.952389776772333     
 -0.280047188126502       0.437419049367890      -0.414864919179175     
 -5.741231213697109E-002  -1.00070430117517      -5.584281513834045E-002
  0.521337033871850      -0.792949065437543      -0.931404077058178     
 -8.090248209905707E-002  0.150099262822568      -0.193818999887496     
  0.558728467612517        1.76304103015581       0.869454984802954     
  0.331830644065743       0.448444428096900       0.575332968663596     
  0.615982231015090      -0.150471825865651      -6.873745990586221E-003
 -7.804404066814388E-002 -0.680079160127740      -0.220809612049812     
   1.50103184234519        1.22440129456563       0.923252762057710     
  5.896627658127968E-002 -0.591571547553194      -0.212930900406242     
 -0.419966084703227      -0.480155484148804      -0.846059695562767     
  5.812734231412271E-002  0.216008299321786       0.956761139633293     
 -0.612804356891163       -1.32289739501521        1.10377821132328     
  0.398298660394999      -5.528840494184536E-002 -0.971887249394517     
   2.47701815765254      -0.844908429589928       0.377989360855840     
 -0.519666419402049      -0.446006606644365       4.939164559577713E-002
 -0.415074049760333       0.475829503997804       0.546945172005911     
 -0.103520351061794      -5.301958430339854E-003  0.632288801239451     
  0.454604715625846      -0.944447009947781       7.923819705818702E-002
  -3.32374497156769       -1.53049415896402        2.43745738524299     
  0.938508569851848      -0.162686388668755       -1.31329079838912     
  0.474236802869724      -0.466012287671441       0.644416863571268     
  -1.80087927207779        2.24653680529175       0.565034447744299     
 -0.102251255967081        1.33037575748502       0.659928606843057     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2645286398323       -20.1652557540285       -56.0847256981943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.78559899098541       -16.2193311989524       -16.2916682622067     
**************************************************
     Configuration num.    684
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.917074202032637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87732322748361       1.862453199461649E-002 -0.235702061556391     
  4.788929191198303E-002   7.80864172556316       0.264486496559618     
 -4.112999064549109E-002 -4.479764379532552E-002   7.91668014815437     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.83667566552957        3.41633844204172        6.45170917518598     
   3.88436840458140        3.23813267691905        6.35398223605081     
  0.253840830441138        7.22140298780359        6.55672506243401     
  3.719387151705868E-002   3.11409870402358        2.73907666071710     
   4.14487595341027        7.19652542927994        6.35346270742530     
   4.17729617350685        3.23251044813961        2.15475132366641     
  0.324015010821337        6.82451732272913        2.66799302942942     
   4.00955780972227        7.32331488483649        2.44179162273976     
   2.20926224266732        5.10396289445293       0.575237856432059     
   6.01094059807312        5.18775467268297       0.506837397600755     
   2.11448690840801        1.20101504237719       0.305208449105780     
   6.17233333613501        1.19490310840856       0.252139622813347     
   2.18168310721062        5.17966298330477        4.47694603700707     
   6.01890136214712        5.17426042432473        4.49020792552606     
   2.16821280596476        1.32923841304002        4.27574696356151     
   6.11451268607695        1.19096385735828        4.16249690882445     
   2.60318540882811        5.31404477890878        6.59697413230122     
   2.65227234466076        3.33557605812481       0.209561528958501     
  0.353297962006747        4.55067925158126       0.447012769652083     
   5.81624095228506        5.09717251893373        6.43573273419757     
   5.99062447564503        3.33056720681262       0.391392084760040     
   4.21192881348084        5.59951007957530       0.770395222416562     
   2.22451388302701       0.984605330845864        6.34353685644509     
   2.04320087372266        7.05722210081024       0.670166809516582     
  0.241435933473064        1.82809541836771       0.608051621920924     
   6.07288887541232        1.12386645772324        6.13928437548414     
   6.68662421015447        6.94377943664295       0.700195434952982     
   4.22987519909522       0.975876801236142       0.119462480002775     
   1.65544756673026        5.07961383023323        2.44304448934033     
   1.87751722824018        3.29224671441040        4.59454745111048     
  0.196159161216786        5.43271522115047        5.12823493938152     
   6.33719188542201        5.13275983477465        2.49542500418232     
   6.14996180978232        3.18442717954392        4.33542794947269     
   4.12215393609178        4.68300250755169        3.87398358975373     
   2.18298691330453        1.70376863090071        2.19713757339157     
   2.59458180307313        7.03303474578056        4.16939064178201     
  0.298215928217396       0.931055222425394        4.29425399479525     
   6.11081924931336        1.37819499697522        2.28384272053251     
   6.20427745992896        7.08890990203197        4.30947686109369     
   4.08117722749478        1.23697149486528        4.23794028713187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.771150143031     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.432072420657749       -1.66780603788941       -2.18255079364724     
   1.72284512576455       5.315086144757590E-002  -1.88912005224260     
 -0.334998268270192       4.862727674847858E-002  0.208088972236607     
  0.324398054806248       5.312736522083390E-002 -0.967289143443737     
  0.261099495860507      -6.236638049546334E-002  0.447094430380043     
  0.423727736654806      -0.469041249154080        1.06982482835406     
  -1.50356227405273        1.27859800261408       0.749726533444360     
   1.65149510937934      -0.394057116965881      -0.371551174058795     
  0.343822359041870        1.26381619636495      -0.840133753309203     
   1.15722484566303       0.578484461278461       0.447349515506753     
  0.174716589729647       0.894468700103475        1.54358184894309     
  0.777337384054874       0.900947994811232       0.443946774052160     
  2.902845953028068E-002  -1.20510335263355      -8.092427663008170E-002
  0.411368109255855      -0.789901094198006       -1.54236960569298     
 -0.158988728628731      -0.226504744830929       3.364778063247254E-002
 -6.257486706165316E-003  0.422045441639724       0.412639518578693     
 -1.715634487906960E-002  0.408964752143200       -1.87643265002308     
 -0.550856192413824       -1.51385028442183       0.663637726284885     
 -0.323100662184447        2.59011148388722        1.29657303336097     
 -0.637600816345580       0.568088908490759      -0.792366478958797     
  -1.49923771947918       -1.55416570566624      -0.146391195811276     
 -0.332016573630345      -0.575216293768701       0.480934057173938     
 -0.379453771944590       0.257809545065488       -1.70802586554500     
 -0.955087864469911        1.02467516829581       0.718783909740079     
 -0.510866698770244       -2.05743193992260       -1.04749012861298     
  0.701256500844179      -0.363882137653613       0.919074659166134     
 -0.384203407826619        2.03843743768832       -1.62126317923026     
 -0.317288628983963      -0.144920638632389       0.534501995015398     
   1.21757602084564       -1.05953493549341        1.58959380347861     
  9.039674950632640E-002 -0.766654905025406       0.510089792810504     
  0.880829106435538      -0.298125603727042      -0.606032873179811     
  0.620183773814418      -0.489027038967774      -6.664452159206377E-003
  0.817623275639674      -0.242860498618487       0.362975713918558     
 -0.953152157322582        1.70112836892135        1.60590851588238     
  0.674763711135803      -0.963859410496202        1.15491581425003     
  -1.00943558978921       0.106540422508739        1.14352422962992     
 -2.978282939409624E-002  0.152125351791431       3.335638423066786E-002
 -0.690374503600768      -0.299305100014459       -1.30253357776351     
  -1.41346008992741       9.666693484170216E-002  0.524096273418830     
  0.158296023763494       0.687679930907339       8.763105425622400E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5196491178801       -15.8612937707319       -14.5898585162386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.42195774581836       -13.6114494762344        18.2217663826224     
**************************************************
     Configuration num.    685
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.917074202032637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89089630795152       1.739179492193868E-002  0.252521945734185     
  5.033046035352837E-002   7.89030849933075      -0.108802284615070     
 -4.037268871346546E-002 -4.397281155824555E-002   7.77091504884175     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.539420211591374        3.40849230024643        6.35545420340126     
   4.40613656465020        3.22603708213876        6.44576929564137     
  0.156378438674616        7.18113200894862        6.17447745529043     
  0.191611998624328        3.56516072990941        2.25077173303676     
   4.11859831981983        7.06309662962635        6.01865756165488     
   4.46174694959727        3.30404612958388        2.46925870687729     
  0.400277122758125        7.48072683152067        2.37121647696876     
   4.25968614262781        7.20743054002894        2.48610067304817     
   2.38777066587689        5.35265938483712       0.419592675555631     
   6.26852857492927        5.41088861476371       0.501380848046902     
   2.23309350444970        1.46007158432032       0.432594736685055     
   6.34636977058866        1.26101665955514       0.579376069819768     
   2.41366500242103        5.28256864088556        4.36230407210823     
   6.35780622646148        5.28821829043539        4.45551942640532     
   2.41818535052210        1.29357130944574        4.08217815755320     
   6.19800980638121        1.43491028162557        4.56667483027543     
   2.69971360406635        5.05692393015315        6.26033548689436     
   2.22902671159243        3.46646550511090       0.885830134898913     
  0.441737902177007        5.42073871241895       0.163086650507301     
   6.00742869826905        5.35455354854316        6.33034000437202     
   6.60624073827763        3.28578669726565       0.542579384383745     
   4.32535711145627        5.22374519502530       0.770757292744407     
   2.09109145185531        1.58753515084828        6.56763010786986     
   2.50393824158329        7.27184172025849       0.103430740542150     
  0.416024017262841        1.12355708952412       0.875154022142422     
   6.95626823948944        1.22414263084007        6.34279952762619     
   6.08552880672432        7.30416824455155       0.245550671115074     
   4.56323252584277        1.67502313083858       0.514007342317023     
   2.07604187947245        5.62100923452718        2.33255743038723     
   2.33330711376338        3.39869712336162        3.88874831269979     
  0.508930185810266        5.20888151979470        4.55113856839546     
   6.50169698811496        5.50221139237993        2.60305749149579     
   5.78696942350528        3.43317431552479        4.29771825065330     
   4.21267960047544        5.68677485605008        4.06172954093471     
   2.70531044926778        1.14540962109584        2.22081677471373     
   2.21599609058036        7.34540207749795        4.71510674348215     
  0.276041866929821        1.64707725336329        3.91266184255532     
   5.67950113154699        1.31171824520734        2.77132092844238     
   6.37612286695554        7.17690773681272        4.58787877649131     
   4.25663270720829       0.939072537685398        4.77831334444211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.479367662003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.478653520396785      -0.249881981239618      -0.929443957856094     
  2.186676161833493E-002  0.245012133595458       0.366130215028870     
   1.48402928077346      -0.723713551852663      -0.189533750801413     
   2.13448592992312      -0.399730926331233       0.647247338280912     
  0.958876563528773       0.127421849416308        3.05738737508810     
  -2.28778402421604       0.296446084447484       -1.18060671390296     
 -0.220927917253121       -1.54519319374806       0.659451017915125     
  0.907378958654850       0.452595216301498       -2.32596355122153     
  0.127507540127271       0.889606263834538        1.09931397857669     
 -0.100458677237971      -0.461064420432378       0.387066190355433     
   2.04391739099898       -1.80714433054913        4.23767576640183     
  0.249184876141461       0.618801873200802       0.685879267083644     
  -1.80409701506200      -8.512180162863273E-002  -1.57293980247640     
  -1.02786081466030        1.03085367348421       4.276688407969497E-002
 -0.945576317836990        1.38301386008670        1.57125856254962     
  0.872112935553704       -1.26755841762679      -0.326810514325597     
  5.254475570214986E-002  -1.78856040778277       0.208764475631638     
 -0.680594897850064       -1.03153596428218       -1.24110774510695     
  -1.30028349255615      -0.183644786438965      -0.298738872760306     
  0.114615682390837       -1.58560568393238       0.697219707143593     
  7.465516179877832E-003  0.543666640120974       4.142831480709337E-002
   1.09774538163891      -0.429689570991803      -4.564915919403734E-002
 -1.277650653479574E-002   1.51369005595858       -4.95635743617116     
  6.316081381222276E-002  0.483303088249058       0.170787731891890     
  -1.62333472657891       0.849005610947788      -0.798146628734011     
  -1.88236070607565        2.41514474339216        1.07295635369063     
  0.568260593654191       0.208406227819754       0.569586473336005     
  -1.35291988026980       0.673107340865438       -1.80188713805570     
 -0.296305759581846        1.13222666978354       0.592927735402710     
   1.19776578483553      -0.898893833338144       0.695566667779682     
  -1.35367906295139      -0.571223891598839       0.390853755909087     
  0.435895391789325      -0.394594054430632       -1.44740046193588     
   1.09991382860156      -0.731058126703510        1.65200888700152     
   1.01142475765862       -1.60971972634715       0.536157825770862     
 -0.631815818917767      -0.331762310236512        2.05811108163814     
  -1.08171351210554       1.924194483949722E-002  -1.51913007144788     
  0.669530056095451      -7.918008674832441E-002 -0.647804844414799     
   1.37723114931628      -0.381646417567316       -1.28937296660513     
  0.893525314223372        1.27693735347350      -0.519150392421269     
 -0.286561841058943        2.39776217699095      -0.350017616319449     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9498002985918       -3.20573034934165        54.2845104844363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.44739729876359       -1.52702446970839       -15.6126810137442     
**************************************************
     Configuration num.    686
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.917074202032637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97114628209509      -0.136656967547228       0.212871312003244     
  5.051405742736174E-002   7.85994129532238      -0.181508910347355     
 -4.031873982702389E-002 -4.391405192909436E-002   7.76053099400313     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.500467124671146        3.48511921545732        6.27646216318854     
   4.43761851792862        2.96508110803197        6.42456652108361     
  0.193598383123910        7.26185328862508        6.11531553859631     
  0.290056814661956        3.65161132454366        2.28561633610107     
   4.21556793876776        6.91036527907302        5.97138902810677     
   4.50133888260977        3.28379698490963        2.27170254850065     
  0.440050328154210        7.48248462647482        2.24240868681769     
   4.27240795139849        7.22515328144110        2.24210596002488     
   2.40899924896836        5.34765669349830       0.469503564447678     
   6.39387404749559        5.33892645026023       0.417400126390549     
   2.38632557885177        1.37124549481298       0.594605255740233     
   6.51337308800930        1.33129538401456       0.618649511123421     
   2.40642423204535        5.14963862432434        4.30352760033766     
   6.44748307178475        5.27389284336749        4.30068808013928     
   2.30342719720852        1.30567120913270        4.48588392149337     
   6.35739975514052        1.07088662106163        4.57967655762535     
   2.62598977985311        4.82848217187059        6.33312362482804     
   2.08433551959353        3.41574517508629       0.736223911463021     
  0.473657538763291        5.53383056798316       0.200066365939122     
   6.27501817263063        5.27730296804105        6.21580402045148     
   6.46348297363061        3.46316888302919       0.593412962975711     
   4.29226862313708        5.00658226211977       0.632865046211622     
   2.30729026677566        2.03606029577345        5.98032223714576     
   2.59129274284233        7.31815754807466      -3.077047115251080E-002
  0.507986259159861        1.50968036183552       0.594231781709737     
   6.68692917539376        1.45243112269701        6.45329224083614     
   6.24275002951215        7.26864981935246       0.490791134853112     
   4.28131616709878        1.32111682650702       0.266052673977366     
   2.11298811790498        5.60432528862118        2.41417000007466     
   2.87208801337504        3.19566264030555        3.87963905845458     
  0.316549284878722        5.00509748643079        4.59782768989788     
   6.54774413175651        5.15850996093686        2.33667966385673     
   6.09013158339746        3.06151486686593        4.63716827674071     
   4.50781458109735        5.42771958397624        4.10444076745690     
   2.43777304964599       0.690216317845687        2.43785937638541     
   2.06563593708179        7.13201818479491        4.52858343312371     
  0.457652340972698        1.56355519996341        3.92793989220380     
   6.12500219710367        1.29763871012972        2.45635983221785     
   6.89329229234600        7.15683302522598        4.19414288044901     
   4.42151137555223        1.03583603194235        4.64609311264390     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.567391317556     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.33558208406204      -0.643964872385805       0.772471618851021     
  0.632601893158555        1.49780460949963       -1.52740849233042     
  0.801845309664150      -0.322751525355424       0.264401150915012     
  0.794028385534697       -1.18131116089867       0.244327488294412     
 -0.210997389558799       0.318534901303283        1.28755911294141     
  2.808541607417006E-002  6.673311775994294E-002   1.39824745667422     
  9.793004516753158E-002 -0.452402729558301      -0.832590717732544     
   1.07058482011451      -0.215121430158399      -0.375125056995463     
 -0.299896217426437      -0.593278585062940      -0.495501028593443     
 -0.175074640131937      -0.459711974814264       0.300435573978361     
 -0.177233350169867       0.508910424918287      -0.900357340860219     
 -0.720878761160572      -0.186542691567834      -0.460589832627996     
  0.170626391983759       8.506683721080445E-003 -0.231347809893298     
 -0.831933547614693       -1.50528439970748       0.514576727773861     
  0.735738212237041       -1.22515377179330       -5.06468689290703     
  0.334716158296043        4.07447990635307       -1.27354630540314     
  0.174260361920109       0.477014994807067       -1.52053538520980     
  0.822454560805613      -0.552241839147645       0.219201064664184     
 -0.744201718286520       0.372851133966557      -0.713231917059093     
 -0.475064703380476        1.00294632145443        1.01649968992567     
  0.215387862324383       -2.06315361957044      -0.688009345576845     
  0.839912610278412       0.936926729526356       0.261569804851899     
 -0.627379260366480      -7.694474784131602E-002   4.95503395459348     
 -0.327287962419417      -0.724892886312608      -0.171706583374314     
  -1.08031594735165      -0.987369725325126       7.188737424488111E-002
  0.116298032384597       -1.43626689004469       0.501356361058039     
  0.523959107473209      -0.161640236139838      -0.646108234183496     
  0.682253519939490       0.655158969226812       0.886282467443396     
  7.810706745501521E-002  8.935949157295496E-002 -0.249441175208334     
  -1.17493185918896       0.889087052580527      -7.707701179266681E-002
   1.74425169295040       0.248200875906701       -1.31256994167788     
 -6.156909368579361E-002  0.759828996267261        1.50858066369954     
  0.186822851457502       0.923183917371750      -0.957132520361265     
 -0.998606883119499       0.682791209806573      -0.437085554658176     
  0.867890215206455        1.20774752176979       0.203422801998014     
  0.255501978199261       0.524993859026469       0.928316761557335     
 -0.517516987423097       0.464148673664268       0.533424196251571     
 -0.101841307951243      -4.331983262212264E-003  0.919672486524870     
 -0.766700561377952       -1.17534437894310       0.761052639575339     
 -0.569350858845506       -1.74691900635705       0.388822974572195     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.6604291891080       -11.9443657230073        6.73673096369962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.34756228048155        24.1403584252207       -18.4819038995779     
**************************************************
     Configuration num.    687
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.048969833034624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01149053027070      -3.032722156991879E-002 -0.130663647105020     
  4.867650466236881E-002   7.84058181958062       0.150962335106074     
 -4.049559863762961E-002 -4.410668163493713E-002   7.79457268992983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.143938190516459        3.44374972896347        6.29895932678348     
   4.25768617172761        3.34939158042208        6.06966762397853     
  0.476737766561671        7.45816246766642        6.34427111622278     
  0.787067823491675        3.38092590017386        2.57063109118695     
   4.48148344171003        7.34661600848398        6.33122043833749     
   4.76896585232550        3.69153589351066        2.40678493622339     
  0.620925647051905        7.35965138445682        2.53031728491040     
   4.58772655049755        7.62622780370569        2.48936327312398     
   2.40949084529730        5.36530949519062       0.303757147094918     
   6.51118396966288        5.61295325386700       0.334826507000390     
   2.35657995086165        1.52235776680983       0.244570767775800     
   6.43056409849222        1.54225539823059       0.135018213486320     
   2.68443807551492        5.45103153266279        4.40225421152963     
   6.48459055782689        5.26680324966810        4.26530897337145     
   2.39898490593679        1.49157313716921        4.32255652266828     
   6.45616499272649        1.50461524976569        4.09316813036825     
   2.95094191012261        5.44536803608799        6.34557196502090     
   2.90750151147914        3.36188582845479       0.686747345656078     
  0.588424759593616        5.42871564259683        7.52996275651815     
   6.30619161771692        5.93631178351826        6.16061160424366     
   6.29695520928684        3.69980902948151        7.75410096841683     
   4.73115212980361        5.86596070497044       0.851835155294494     
   2.27625929558116        1.68069155325197        6.17233716376765     
   2.43007382578448        7.53741842570604       0.362654584340930     
  0.408714739328173        2.01466399700863       0.518008836429019     
   6.42980148978175        1.47291258055374        6.10466037849665     
   6.57000386941455        7.37889709916530       0.850630025118486     
   4.53831078117362        1.18294268299410       0.100552002465774     
   2.25674499010445        5.53919031438218        2.22854733013994     
   2.77866517193882        3.66250668103409        4.02957473698829     
  0.179972952667699        4.98294676382327        4.33811615789751     
   6.78805436814716        5.05705068722164        2.25471872514090     
   6.24429640924744        3.37854949982507        4.19705078622331     
   4.55280324619321        5.42356822841128        3.99244667216205     
   2.43000379752685        1.40414053241112        2.54291179663803     
   2.30399244787015        7.44001306421295        4.74424468942069     
  0.268780525325007        1.67802993009250        4.23614446237462     
   6.26093065719119        1.98497703257940        2.07929226526193     
   6.57890850108415        7.43096849790380        3.87188977090414     
   4.40239656907629        1.36490595840845        4.21812747744031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.187341870871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.284939239423440      -0.480598242416390       0.582097464484872     
   1.02426017795266      -0.313680128962733        1.02835248752268     
 -0.185278798484448       1.293199037648583E-003  5.931283574703484E-002
 -0.978826074271228       0.687704883045608       -1.35005892681833     
 -0.182907482752468       0.546799336191640       0.663954164815503     
 -0.998590037150076      -7.997840797336923E-002  -2.60256789735650     
 -0.839089675623519      -0.256713051593643      -0.466399451931579     
  4.728019915122124E-003 -0.297175966529443       -1.86402323206767     
   1.70595919988642       0.213298027441403        1.91514389012096     
 -8.979465866083752E-002  -1.68157969268279       0.811011283610028     
   1.72600275775801        1.45228688027597        1.72713856016956     
  0.288226414397488       0.985531081778869        3.01463042507222     
 -0.315692072237850        1.34256846854683       -1.38363999076092     
  -1.67018786375437        2.83235485663372       -1.00443377339716     
  0.378886404289339       0.816117726884664       0.246769454341252     
  -1.63693281534047      -0.132925810332122      -3.399550622706153E-002
  0.534759164527773       -1.22036062343392      -0.804489281149965     
  -1.02508824249816       0.953714274489802       -1.27767693177668     
 -0.976270212600055      -7.544821557764558E-002  0.726547467082224     
  0.404726684341139      -0.502003929771555      -0.428404099131207     
 -0.616711016715341       -1.14796279641843       -1.31133175672018     
  -1.78893882026264      -0.898541035567002      -0.723139141372656     
 -0.269417398878928       0.861406763463665       0.255803721621628     
  -1.43868224957612       -1.13734566860223      -0.355665752495931     
  0.428829768480509       -1.12326154926457      -0.610402921527192     
  0.784688190404059      -0.772092616069068       -1.16778069069393     
   2.45969654556598        2.26170222483106      -0.458512601216182     
  -1.11217588417425       0.383975457906784      -0.138772230513262     
 -0.846570361115312       0.723249441953757       0.675150657293538     
 -0.880200103255688       -2.13176035639625        1.04736862437078     
   4.09158082395024       0.652256280940520        1.69852641291766     
  0.352253349131792       0.400928354146168      -0.475615493960819     
 -0.178833337351842       0.127322548090724        2.56345316101379     
 -0.679547503982550        1.64766807135715        1.02542090335124     
 -0.609510359660290      -0.919912401411613       -2.48988502268056     
 -0.422871919876076       -1.49464899116673      -0.637965297753462     
   2.46773344422853      -9.687502765720220E-002  0.149296825962591     
  0.513157162599915       -1.69365123553078       0.159683353423114     
  0.795557523013264      -0.325099240523914       0.258810309556804     
  7.482303513694986E-002 -0.104099198223912       0.993835692592637     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0073938048450        13.7955268974992        5.36171137044107     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.18615433784050       -2.89059292675011        27.6446591087378     
**************************************************
     Configuration num.    688
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.048969833034624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75417852242002       4.772600212628906E-002  2.227586869834980E-002
  4.882997563918105E-002   7.90149922498519       0.195688669539447     
 -4.109298182356361E-002 -4.475733481436158E-002   7.90955670856411     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34504031690705        4.05898353075995        5.99327290438453     
   3.52730439077051        3.99752611295647        6.50415029436332     
   7.10697440872827       0.269107564649554        6.08027156554598     
   7.23067960044248        4.06272288029975        2.44673466823849     
   3.49341521044613        7.80358718917521        6.59207467211894     
   3.33876841993660        4.29658915121301        2.51908180740714     
   7.23776116200182       4.697718365751007E-002   2.23315663548582     
   3.37010891758803        7.82142674258352        2.63749655854082     
   1.43271505710262        6.00640091706413       0.465065441887803     
   5.35686837227158        6.08153932960272       0.511247614190530     
   1.54193948157766        2.00474553083742       0.478917859005077     
   5.44927953326690        2.15679517166872       0.358266097143693     
   1.38739347824650        6.15851537459621        4.51095105122891     
   5.32478514751953        5.92693355473816        4.47942096557377     
   1.48674813930195        2.15725377377331        4.32855904896195     
   5.18298811541545        2.03533641404706        4.19505606722389     
   1.05144788714816        5.81975303660851        6.27612658978182     
   1.46511522924511        3.96552638791059       0.832178354270821     
   7.26114285079251        6.03393334937889       0.606448790979929     
   5.36372796024577        5.84551141070829        6.40256735329758     
   5.10382205566391        4.16920779113102       0.558155922005869     
   3.31211676038207        6.07739964669722       0.323557411953082     
   1.61021146900018        2.49148902424902        6.07172834155842     
   1.28683297827814       0.114553414639429        7.73623098477241     
   7.20460296166811        2.28326350626254        7.67851022076916     
   4.96819895639541        2.36997537908647        5.94845435952584     
   5.45582970218499        7.87276250807018        8.08532279814319     
   3.49429980474514        1.99068623668129       0.400912078299051     
   1.45891710051513        6.37062267255537        2.59747513160063     
   1.30054008374594        4.13515416227927        4.03278692222969     
   7.21175601686244        6.00759333681876        4.02747796200926     
   5.15622597685475        6.46188690847702        2.47835819282381     
   5.33568518966219        3.96872137469336        4.10011844490165     
   3.26799481441749        5.90668590466303        4.65257092207665     
   1.06481194564400        1.68345735274215        2.20794271598422     
   1.38761282363074       5.452712805452803E-002   4.60746456436084     
   7.30087704033464        2.10201990944005        4.48810857506850     
   5.77442990814843        1.80259868853942        2.22439606783777     
   5.11887762163178       4.021857442440883E-002   4.44048056067247     
   3.28943264959197        2.10134829959708        3.35599144688081     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.353024818345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.255229281474643      -5.182937365806684E-002  0.965141481167242     
  -1.02490116860208       0.976335331568057       0.431142135631727     
  0.867714744333594      -0.590139075808353       0.737581232898464     
  0.606970882598423      -0.216502034240613      -0.955282670808598     
 -0.803397616966527       0.558362203242434      -0.408777013497538     
 -0.312551464326007      -0.479201442787083      -0.311021061807705     
 -0.184807741318465       -1.10024192550209      -0.170519854332755     
 -0.583010916321194        1.57595926366721      -4.631598429090696E-002
  -1.61294657531015       0.563726272155656      -0.481792007773250     
  0.486634397053337      -0.526822150239484      -0.597376924950306     
  -1.20402234926120       0.534404093417992       -1.80465774067716     
 -0.749090668154490       8.172504588361770E-002 -0.114821826220360     
 -0.693716404881096       -1.73299350950212       -1.29991229588583     
 -0.721233090838149        1.36984574605079      -0.620251395216917     
 -0.146582018036736       -1.00220260834043       -2.52570325739020     
  0.648916822515811      -0.465003379885132       -2.26554617218760     
  0.195611254676233      -0.548172809060411        2.08556302995061     
  0.654108349273414       0.907952556587147       8.556324939005142E-003
  7.777570147616457E-002 -0.508045938661128       0.600014980313611     
  0.157729259526494      -0.382436278025945      -0.566419611698314     
  0.387802334489778       -1.34901574057261       0.719780807399315     
  0.585035634122514       0.198738192295487       0.205511991762389     
   1.14326748616671       0.106719997619257        1.69085453547675     
  0.361322299908992      -0.675128691382395       0.561627284114573     
 -2.902507567519943E-002 -0.563047884931263       0.691754514768293     
  7.190098389872049E-002  -1.06601341001569        2.19809346438633     
 -0.142933854594111        2.00951225305241      -9.185523040728026E-002
 -1.814390232653454E-002 -0.562392138360922      -9.712846302645836E-002
   1.44100584272139      -2.730172807101851E-002  -2.12105824066201     
  0.150323253692673      -0.645109980922993      -9.898872681577502E-002
 -0.755008564556350       7.334854369280948E-002   1.17606979589152     
 -4.960606557314833E-002  -1.44267092653936      -7.535529504164189E-002
  0.163627093261378        1.26816649510422      -0.636688003826365     
   1.61165924662182      -0.249663071447866      -9.851136402327480E-002
  6.036306948270143E-002  0.458265566813599       0.662756890242775     
  0.572917470930775        1.75720107728854      -3.338251836609054E-002
 -0.810666311487853      -5.569310181258565E-002 -8.926864956923164E-002
 -0.561895441896791        1.02825645653197       0.265527527622900     
 -5.201568233141719E-002  0.626732620343661       0.391468440508630     
  0.458210709548746       0.137210715056426        2.11822727285320     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.480460141258065        3.68218413630438       -16.9260797997813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0508051746147       -13.9450321688212       0.920019651944971     
**************************************************
     Configuration num.    689
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.048969833034624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02498423131835      -9.618338574825369E-002  0.114589075120050     
  4.917755576594690E-002   7.86045839492135       7.815196180498371E-002
 -4.036705846481874E-002 -4.396667924767112E-002   7.76983134140274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66402832874551        3.71878991168042        6.33472663150777     
   3.82519695492312        4.21610910200042        6.07691371089097     
   7.29637863406515       6.765416596589706E-002   6.27536559702496     
   7.24351158495530        3.79192678215245        2.31739365448781     
   3.16570272768602       0.307919362848928        5.90796347474166     
   3.15758386622806        3.85169256550561        2.04292560018094     
   7.62795416255708      -1.807865821899409E-002   2.34883753053527     
   3.48400023499689        7.54374035466944        2.10462108269076     
   1.44628753506755        5.86767845171400        7.82360160434022     
   5.53529702528317        5.80984950238570        7.85307415292387     
   1.39705517404260        2.05141150878289       0.169361490470008     
   5.47647535447049        2.04760915991318       0.268032269371820     
   1.42843944407649        5.82367538612235        4.07951072570656     
   5.47551769798826        6.08139944842953        3.96637307936293     
   1.35412423685421        1.93202495743377        4.03927264052108     
   5.33417271916162        1.97588106158263        4.19596578277089     
   1.90087293764839        5.67738415362082        6.06122040445884     
   1.55759163447441        4.01728428481986       0.132193827601736     
   7.48526729775085        5.75909016685151        7.52599558475479     
   5.27960011183134        6.20709735496510        6.00745226575639     
   5.55021038134558        3.96815617657070        7.74469529929061     
   3.48346871111356        5.80187860684055       0.532738429991634     
  0.948493550440226        1.83725878290116        5.91700669467314     
   1.53945607448593        7.63688210073660        7.44720177712809     
   7.53871415956020        2.02470605492279       0.533181656375846     
   5.75983305597341        1.73755690382336        5.96313537681230     
   5.55669406648040       0.149886761412596       0.473188350867169     
   3.46999030941511        1.94242763998637       0.111998407604369     
   1.11781680929501        6.03629188740615        2.05803391819173     
  0.533581930853989        4.02450645431720        4.01281020132782     
   7.57458638072399        6.36018072218961        4.42184444697827     
   5.89900237501036        5.74689751888283        2.08881953470612     
   5.98727551466714        3.92969050603562        4.51031756239326     
   3.45993490279808        5.74149103085163        3.74065059523849     
   1.54232567589930        1.80933689178785        2.04965893011089     
   1.97627150774158       3.620196680719458E-002   4.10808897215842     
   7.39435866474256        1.71544771280820        3.93577462444349     
   5.10507059429982        2.43250708732283        2.18883431535603     
   5.13107432195915       0.109131839608371        3.69568068764580     
   3.37504846101386        2.31489819736524        4.36581891797251     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.663487168902     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.731168780935682       0.960316729184326       -1.66859617928648     
 -0.482799404003794      -0.215192017574456      -0.864467101516066     
  0.321839875821908       -1.75585731860414       -1.04183578374686     
 -0.258699723470818       0.435797947394747       0.142454530608013     
   1.79559120120924      -0.805783346134411       0.652838243575418     
  0.685453047353745      -0.568764151209087       0.159150312777431     
  -1.42484712215346      -0.853272890861065      -0.337017367582145     
 -6.617038847674508E-002   1.61305976409590      -0.338266580751897     
 -0.381382676102027      -0.475237567821142        1.04458307490898     
  0.484065175217965        1.67333273632223        1.35834722496414     
  0.918200183171895      -0.252526442459435      -0.397959167712743     
 -0.945570738260556      -0.543861320542177       0.228822909928889     
 -0.922348402766551        1.18852743868645       0.265102513832831     
   1.19258377142172       -1.51292635971131        1.66395989217496     
 -0.185365141553098        1.33180062970010      -0.396226772996640     
   1.11125262602851       0.868499058117979       -1.71972026005373     
  0.317880702056570      -0.457631537987194       -2.70564488526201     
  2.626122361749984E-002  -2.09392545758701       0.812568136507126     
  0.282751035727886       0.355847016410090       0.683972499030384     
 -0.977883261366574       0.288981504087559      -0.146160881837556     
 -0.261015914323841       -1.01036595891098      -9.998351523579743E-002
  0.475743730943210      -0.326230302019349      -0.108350965681886     
   1.42966688239700       0.399941411338845       0.897586289259348     
 -0.883045074503439        2.65218293407299        1.68800093278009     
 -0.955375522048895      -0.296787924045861      -2.612066285574065E-002
  -1.23005624680655       0.307240001920075        1.96581947894512     
  0.474469650830471      -0.833931445026940      -3.768998374822429E-002
 -0.189999632240336       0.495362615595041      -0.668301781083205     
  0.591184561248675      -7.703953095405311E-002  0.538986178934601     
   3.46691801929130      -2.589850975236347E-002  6.749177851197581E-002
 -0.339036533675811       0.778113564866859      -0.425375904550974     
 -0.487882570968925       0.565015049091849       0.595744506341123     
  -2.17510906622871       0.377534440978560      -0.662213551411833     
  0.375470852210020       -1.22705762104291      -0.287209402096833     
  0.357878592615970      -0.106560586584262       0.764378938143741     
  -1.58811870721928      -0.469206143500336       -1.56819235726018     
  0.688829348248599       -1.01659947843433      -0.668843555432540     
  0.478111270533661       0.193387451325039       0.141350583164840     
 -0.237922407142207      -0.303216798005409       7.149055104366589E-002
 -0.729915369628382       0.763833973490042       0.421203703160815     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.1691433232323        4.24535895506061       -3.51650160496123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  5.067600383009035E-002  -4.59945561897777       -1.31296551446401     
**************************************************
     Configuration num.    690
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.048969833034624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79488540018515      -0.116987668905231      -0.139797057946411     
  4.991974959516710E-002   7.87375063290542      -4.944378751141340E-002
 -4.117782879406538E-002 -4.484974777997149E-002   7.92588801146468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02210828521638        5.61841751352409        5.06697568130800     
   4.89542791639108        5.54640490529545        4.73928699982177     
   1.03679832091685        1.57039295893639        4.92441010736986     
  0.838077537498280        5.38956499102829        1.28492615804018     
   4.83650956047462        1.49415627684438        4.86917170718825     
   4.80923319117077        5.20998120191051       0.555875388941227     
  0.905467785252604        1.71180713028170        1.10452973292813     
   4.97571696365851        1.59403527127093       0.633801534982044     
   2.91712792949660        7.42996402856028        6.80804114588498     
   6.96382721011963        7.39902562568032        6.79026554442549     
   2.67863533022487        3.41273888009751        6.67154549143122     
   6.81028212599288        3.36687991190552        6.69579395906505     
   3.25540465024036        7.76399023065064        2.88582035680971     
   6.92915635647728        7.23654426945588        2.91139208978788     
   2.86701943718189        3.71762200659102        2.79150642929993     
   6.60400690873124        3.51934098457241        2.88444694235995     
   2.59078796659543        7.45238683226958        4.76707396328934     
   2.84685598079206        5.17302916095960        6.51688715725262     
   1.01331446057786        7.25701937038940        7.12656018235644     
   7.21024468365726        7.19764646421617        4.84433795956654     
   6.74697593670664        5.17613434369248        6.81046342453191     
   4.75883914115080        7.72798320525222        6.45655300262992     
   3.13735877083097        3.04896311580823        4.75542781235231     
   2.60716068961095        1.47416302384549        6.95018331693724     
  0.884299486726311        3.54689374783651        6.44637838279365     
   6.30096345269432        3.58198487382458        4.75037340727998     
   6.76171966296921        1.52864006729064        6.69333765386962     
   4.75653410590571        3.43519845675258        7.00152780925892     
   3.38750185256814        7.19628178398168       0.852052348341475     
   2.68510451730427        5.52814259661804        3.27321608319311     
  0.876429860200947        7.47168423006816        2.66163447377485     
   6.67732272391771        7.63654557402137        1.02154222555331     
   6.92527328637853        5.29441785156932        2.95499563300235     
   4.99830038379924        7.36367852901836        3.17335054743035     
   2.49468087691136        3.77934390584069       0.938094727190356     
   3.00704102396853        1.70716589534743        2.43942487204528     
  0.804959821458816        3.54757857537341        3.27058661144012     
   7.05385291137758        3.46369593143171       0.971820893072710     
   6.36972363602070        1.72431461196192        3.07547325527678     
   4.77954749535925        3.80779138177049        2.50955877208316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.522907465282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573428632164719       -1.03194911074038      -0.902779145422207     
 -0.111437223100784      -0.929131258934871       0.158223733369683     
 -0.516539629719069       0.327683982962317      -0.279029729665112     
  0.304039025891648        1.24871219886200      -0.499149265245331     
  0.851590790565726        1.00863526811312      -0.469161612567887     
 -2.221167184819207E-002   1.35037938935208       0.901078922749990     
  8.628161944913715E-002 -0.815094057810290      -0.344482669075254     
 -0.524206014323943       -1.14583845357730        1.12968773832198     
 -0.652921956835817      -0.412474801500816       0.456506740117020     
  -1.29560026119905      -0.220386230111245       0.545434495812133     
   2.66473969431506       -1.45998260559499        1.01661406508065     
 -0.253721895512163       0.858357383176793      -0.454628633450031     
  -2.47643008214630       -2.77745274054841       -1.50081701274418     
  -2.09188450286822        1.71985269769577      -0.844408373172261     
  0.121352275000734       -1.66145729744879        1.89145220199830     
   1.41759284872519       -1.21816757542360       0.837244172016054     
  0.698733877119039        1.81737665690463       0.916316718198208     
   1.32563431427765        3.22547083528199       0.147979843225238     
 -0.102546933934753       4.598219047431006E-002  0.603051444614157     
 -0.657859137538945       0.785702150121038       0.177313238623466     
 -0.447917581708762        2.72936053193478       0.669393102733966     
   1.37913778479693       -1.25276722217704       0.532979824427997     
 -0.881492715426111       0.584847446674454       0.191296488433653     
 -0.241786578844383       0.246973651217915       0.497754971508116     
  -1.55905894702589      -0.467365207883134      -0.245410428342989     
 -0.532497908569351      -4.106335680992237E-003   1.38996610092271     
  0.563978490967796       -1.57879424155983       0.191009240263044     
  0.108761430618079       -1.15780964172460       0.140355533005486     
 -1.806492544138884E-002  0.390071153934615       0.131276594103794     
  0.957277129029208      -0.148779859653466      -0.647404066483135     
   1.75358067474086        1.07796977200397      -4.430664093459753E-002
 -0.375885095249037       7.709947982708058E-002  -1.58155545957847     
  0.215133644261399        2.52649078826489      -0.503112160446668     
  0.250800205252026      -5.376586480409341E-002  0.444134245329682     
 -8.688205098239202E-002 -0.170885128850231       -1.15929331617179     
  2.118022576168533E-002 -0.577939654561000       9.461638098726362E-002
   1.03659515008559       -1.12154353313940      -0.321208574225312     
 -8.077669979766115E-002 -0.833138719814583       -1.53313668617549     
  0.793713672189354       -1.68602782773738      -0.944227757965302     
  -1.06247740239000       0.704470774803291      -0.789138426329106     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.6375210976224        14.5451174438695       -28.7148072075609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.40372515645543        2.83084515898886        14.6811850311880     
**************************************************
     Configuration num.    691
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.048969833034624E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85418551112684      -8.812270234805139E-002  0.214520179782961     
  4.918239732139226E-002   7.92387856262824       0.154743905746885     
 -4.131687738458797E-002 -4.500119564435525E-002   7.95265201503384     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.859947875882848        5.53188522541006        5.61178351770844     
   4.84281927010156        5.43318158831328        5.43288505239003     
   1.23560886238635        1.46464300440711        5.25663422345826     
   1.01292967457774        5.32613644784027        1.61054669135860     
   5.22503444636820        1.68802310251091        5.53171063744701     
   4.96724497447208        5.48389065233725        1.34923230045431     
  0.939259283711503        1.50341377859016        1.24777070886976     
   4.89564204096869        1.45690531926039        1.64845037936659     
   2.93683463289198        7.39809535861111        7.37281657919836     
   6.81612024484768        7.33621895785015        7.49156332339436     
   3.09289828300140        3.41244199389063        7.42472904521838     
   6.99044018578380        3.40005070646474        7.61756893029163     
   2.77542741972423        7.37677198180258        3.33003981658985     
   6.56797880510414        7.57164624255534        3.53035012194412     
   2.86588714120375        3.44574978335961        3.46084190908052     
   6.81572863761325        3.39326716212649        3.48208009300772     
   2.56738585887480        7.35378253771162        5.37868203930953     
   3.04928362288095        5.41506192825009        7.25969334830019     
   1.00535691554618        7.30521963722716        7.82435844220912     
   7.33544540888659        7.49225453608672        5.55926516342776     
   6.93312558557693        5.36120342795414        7.57239520664516     
   4.84763906926299        7.65228607986882        6.90882560642286     
   3.46472167843053        3.35472380137855        5.53539727543683     
   2.58555295612403        1.47106856176620        7.14022193971486     
   1.20854272882860        3.49669089133410        7.00630120156824     
   6.71839994041801        3.60744843496056        5.72136593345523     
   7.08582261495235        1.49479065016499        7.33858118719754     
   4.86541862643395        3.21271343568814        8.07337185323692     
   3.42431327646474        7.00227104329990        1.54843241990948     
   2.87760816591550        5.30284041473965        3.81108366575666     
  0.935983265576544        7.60079521211170        2.99337338175444     
   6.22319426249810        7.46304474577458        1.36019855140248     
   7.08424666362742        5.25525215934695        3.46882122349375     
   4.93121651268241        7.28575891927581        3.83105308315218     
   2.81727713825160        3.81406459795161        1.57822290536663     
   2.90815708752955        1.54982716239329        3.03526094526718     
  0.967360531439255        3.20303365194236        3.69861951001695     
   7.32682964215385        3.47340578757243        1.69537817188431     
   6.90531978254369        1.40667717514493        3.47960429208125     
   5.04447306770979        3.38392911470043        3.24574563828632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.239502786935     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.794313615779659      -0.495171909814130      -0.812178517547518     
 -0.650819269821175       0.117803276746585      -9.715035284039081E-002
  -1.14358356835997       9.941621479751136E-003  7.944043675761366E-002
  0.674164083951829        1.27545716680406      -0.366131808483594     
 -0.237071669599904      -0.166366366939763       0.352043419148171     
  5.630606749387199E-002  -1.72377259179418       0.694933020961668     
  0.398328217059454      -7.823388156624278E-002 -0.184125699906185     
 -0.668613792358988       0.435853749073980      -0.416105723910709     
 -0.248706434556914      -0.194242011142134       0.218908554862979     
   1.17417139887570       0.863921470276265      -0.401523454894856     
  -1.89940947572290       0.685831346298585      -7.388433879461451E-002
  0.181268890238959      -0.554828587116761      -0.114668347576335     
  0.965325048044610      -0.613007838141749        1.72847718167586     
   5.69934906656638       -2.40265272890181      -1.799108844404259E-003
  0.790864071409980      -0.154775772904515       0.379234477524256     
   2.38785196165974       0.710072003003619        1.15144854479162     
 -3.628476109488608E-002  0.436723043036527      -0.517332212722857     
   1.05673006993779       0.552434139501414      -7.204658831761195E-002
 -0.219354300939265      -0.196198408028130       9.151845561692849E-003
 -0.986526371660444      -0.329276969580140       0.214741189439062     
 -0.840995651564026       0.449913686395170       0.601342664035954     
  0.460044823933361      -0.898380891178062       0.306331057709190     
  0.527400811701577      -0.396043338513694      -0.673450117401880     
   1.35539563824296       -1.06191546442769        1.80254254120051     
  -1.54501766561843       0.698052160397627       0.579584222959116     
  -1.04867175309347      -8.789803767872939E-003  -1.19015819345566     
 -0.335943360481906      -0.627523572712511       0.681667671942660     
   1.52208853504123       3.082514262496093E-002  -1.02177230820708     
  -1.46801538373724        1.84486918137457      -0.419468069616512     
 -0.380005284761898       0.994415234293026      -0.147364354092724     
  0.146889343007168      -0.602367919975949      -0.578786929158145     
  0.724823821087939       0.492729146346215        1.31311946947023     
 -0.619689660284225        1.65357038854556       0.447357183673186     
  -3.20954421124764      -9.895828964828932E-002  0.261205565506255     
 -0.568259150590428      -0.388595480356095       -1.07978397634665     
  0.282949203281856       -1.35569623815033      -0.125529805607666     
  8.152195531954726E-002   1.01819785150846      -0.272594536715685     
 -0.109057153202577      -0.993390072656792       -2.22462206506204     
  -1.18627019651735       0.881928694805999      -0.247022268744041     
  -1.93772008324495       0.195754867323399       0.153661541193544     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1566762514094       -13.2463365747071       -44.4019328873661     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.77980842687543       -7.90873352553643       -20.5057554174561     
**************************************************
     Configuration num.    692
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.094881772111190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95110793142358       3.041360378046023E-002 -0.132527914246318     
  4.812026884974599E-002   7.78918801198171       0.195938725343905     
 -4.156314541689932E-002 -4.526942394728168E-002   8.00005356346057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.914721835545960        6.66908570701552        7.28787789894276     
   5.17695324509276        6.73664154822165        7.09594851792317     
  0.985790100550657        2.80501209013694        7.34436843186382     
   1.22876078048486        6.72961944388602        3.25034129252824     
   5.25793606810055        2.67833753763845        7.30267144727129     
   4.95767551817699        6.90244539333055        3.36145708618704     
   1.16300308205908        2.92431645301286        3.40717950807662     
   5.02527553194756        2.95406880243468        3.26983363459592     
   2.97569765370356        1.07486570310867        1.02645607963019     
   7.22341458797209       0.979657956079454        1.06015147785239     
   3.01786247149195        5.07603052853178        1.23978791450156     
   7.13535872634130        4.91208071507321        1.37355722900353     
   2.93315626634481       0.985540764345155        5.32233334861364     
   7.02977029904840        1.05314917282883        4.96293369404639     
   3.10774585753048        4.72960757880283        5.36197948424475     
   7.02159545933808        4.85916178720988        5.19945575674339     
   2.99436077202980       0.528858747681584        7.18859136702209     
   2.92528646783656        6.91015011948774        2.14235612365453     
   1.09181830675960        1.04709159969469        1.10474814329952     
   7.23107482592283        1.08921286823028        7.12441184681582     
   7.19489817939842        6.80556364346694       0.908871083138081     
   4.94889563140061       0.998255707326380        1.16404950771975     
   3.23494843758668        5.36627207098822        7.33916054259075     
   3.16978750366888        2.90191316631555       0.518661699064205     
   1.21787311768591        4.85364120005038        1.23226181678835     
   7.16884194408776        4.72421832700638        7.21376601383355     
   7.06587663633156        2.90419356751518        1.43897526218651     
   5.13464092337337        5.21085853509195        1.37499733733575     
   2.97085163932160        1.25866797809955        3.21571210493630     
   2.89961555409006        6.79519400397038        5.20117085290931     
  0.954622775110705        1.08867243521647        5.31859566632681     
   7.11826866756381       0.815956556912172        3.00883922149218     
   7.19794542516426        6.84160614133351        5.36223628319879     
   5.07512566108267       0.774015149029473        5.24164646177274     
   3.12797860294907        4.35174020759094        3.44739238285362     
   3.35926062300464        2.80899844751888        5.85928623237683     
   1.23712400368861        4.52438677877391        5.34134331244924     
   7.26660805663045        5.13035659130960        3.29195806375843     
   6.72214629535006        2.94077468274551        4.78811996748291     
   5.12081569820110        5.00173219325069        4.94728918629494     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.094636649213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.573411099534755       0.577890510493742      -0.786717217239919     
 -0.267120900838127      -1.871929566401827E-002  0.808171533433216     
   1.08495304098896       0.471421599921479      -0.293774087100794     
  -2.96679222476062       0.590971252539251        2.73309795177714     
  -1.40536146301001       0.605813476279881       0.204055871825907     
  0.656999191749178       0.277803818052165      -0.358289840413553     
 -0.554235181610967      -0.633946586030475      -0.283760470305898     
 -0.242973608052066      -0.365286662583265      -0.912633822318651     
  0.880628471065926      -0.822367703813302        1.74027340115586     
  -1.24331949848664      -0.423327872295543        1.64511415823010     
   2.70549614263265       -1.21860375598240       0.140790370748664     
 -0.726473610158070       0.451378445570389      -0.815979818202227     
  0.706360136517807      -0.525478428731981      -0.302868412273815     
  0.203642627528693       -1.77302531591476       0.609463729990443     
  0.432047320063856       0.785519128462545       0.519143018790757     
  0.806367406098414      -0.288311345308728      -0.692239247447830     
  0.144604230221559      -0.586588725405733      -0.134338929426284     
   2.42651137006515      -0.703892435718507       -3.26583917333236     
  0.774931860001135      -4.340665891711649E-002  0.387920347181954     
  -1.30795471486795       0.551580543638809      -0.732945129661193     
  0.409614621901198       0.212465694740095       0.167722776041092     
  0.702653949682697      -9.953705937521358E-002 -0.399907740165212     
 -0.594455523737092      -0.167601341554443       0.328260895969884     
 -1.010928079148460E-002   1.14423039827470       0.740978694342461     
 -0.895529725299810      -0.316631321851476       0.278016826059017     
 -0.751742309085522      -0.754139380105596      -0.439299084011011     
  3.241269436370659E-003   1.08976120793884      -0.526473681885757     
 -0.606500615695254      -0.696982519440500       0.491432631975307     
  0.126156900213530        1.20375634078218       0.481755345880692     
  9.600871919334444E-002 -0.160414902412088       -1.10361831914425     
   1.01708931656394       0.979872362279612      -0.403580506716439     
 -0.264010226289319      -0.686483982939974       0.384411603448400     
  0.131034036861058      -0.363233448505215       0.710122450153000     
 -0.287533955983063       0.314172900936496      -0.260673664997689     
 -0.911252102713955       0.372575878580721       -1.10219437445953     
 -0.137605118751466       0.658345795155618       -1.32927190128583     
  -1.13008858259527      -0.269729005931190       0.413561352267201     
  3.573255726184661E-002 -0.128350049091150      -0.746595944204422     
  0.760948460712825       0.380239222093814        1.01349801135420     
 -0.362431810619702       0.378125504344021        1.10405134395250     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -54.4184898783984       -41.0442960097507       -61.3130682885086     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.10161988477266       -13.7055776217024        13.4701156805407     
**************************************************
     Configuration num.    693
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.094881772111190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91941277760452       4.849091967418007E-002  0.277156377997943     
  4.805509912075854E-002   7.78876716576578       0.208054857022496     
 -4.041751340239941E-002 -4.402163336682490E-002   7.77954288296057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.47889817064479       0.103812517377765       0.661287301680474     
   5.51823941300217       0.236641887879539       0.780695825606611     
   1.33902227711475        3.90078129459684       0.792163560614675     
   1.16302644336790       0.347056571179421        4.56486071077683     
   5.41352135624959        3.99148969133660       0.994628970747695     
   5.28405893020806       0.211591452642364        4.85079381407574     
   1.44231568650486        4.26260106969860        4.66053315258934     
   5.32981111302443        4.00726815639640        4.93566008518535     
   3.28720941834163        2.00986058335495        2.89399506542285     
   7.39140236050821        2.10710086798829        2.92307821013197     
   3.46379038970638        6.00594514766406        2.82820830078212     
   7.34657437774945        6.14319152613626        3.12750531597439     
   3.21409320024717        2.05058288007023        6.74221746911610     
   7.26346662750436        2.18263869289626        6.79467618123457     
   3.41291013071591        5.89592682866641        6.81305360937650     
   7.40417713412438        5.94943823509077        6.99955059018419     
   3.34325406102962        1.72634053921566       0.683948622287752     
   3.78169623450366       0.127516726225162        3.06182098738828     
   1.40494050922277        2.05030380396313        2.73773010124519     
   7.60884400466273        1.93825557017436       0.933504656546318     
   6.86102363603277       0.327814376685825        3.02961136806677     
   5.21621252182187        2.32533184748949        2.60577471085146     
   3.32226679810211        6.36458078874810       0.915973817694325     
   2.95869211720574        4.13330750701910        2.47618879703930     
   1.28531877900284        6.31889360741610        2.86945300942332     
   7.40060521341633        6.31590746925792        1.18969200229288     
   7.09503782752583        3.76246281606229        2.83380971854047     
   5.39440226938039        5.87835611969464        3.02548867395397     
   3.26199196330489        2.39897912028003        4.78344877179309     
   3.19300203558716       0.170073088387762        6.15208121407293     
   1.35831518523004        2.67935532889468        6.54102308212329     
   7.06430042145557        2.06982229336954        4.95116158193944     
   7.61403369181389       0.218482134698347        6.88719528929930     
   5.30042538231219        1.96094505001424        6.97841152190892     
   3.49089531548671        5.45502000469902        4.67608202189694     
   3.47395486710247        4.10236424250802        7.23329538101066     
   1.38373368713524        5.77003322743361        6.73857682636482     
   7.23459389959072        6.02282213721215        5.16872021607124     
   6.89517961348872        4.06133841533242        6.74506192270899     
   5.39276563848104        6.12431582467317        7.11528881428644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.192245247134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.768443918014999      -0.714655573799078      -0.217313950608158     
 -0.307007075081992      -0.363570996136138        1.24107700776603     
  0.383531351938403       0.671283492633128      -0.149335513219207     
  0.426783744653236      -0.490908097998099       0.552867281295261     
 -0.886007973623422       0.711177235668495       0.198828838214407     
 -8.555804150581819E-002 -0.492539814332427       3.476653240478463E-002
 -2.432944007433487E-002 -0.457587967735976       0.226043189576874     
  0.181053778944164       0.276220879068215      -0.767122779979548     
   1.60033105180703        1.41286201854808       -1.41070839887934     
 -0.671664509536272       -2.70156664523846      -0.348712347619557     
  1.724945613644738E-003  0.435957617581937      -0.294019790650742     
  -2.09025217960393      -0.751077500420061      -6.734808294522633E-002
   1.18768636228374        1.22492860352223       -2.13584172254703     
  0.654290952344619      -0.203524022522309       0.812046011599326     
 -0.163927955523813        1.26960302558643      -4.267619407834790E-002
  -1.35720001935194        1.35525780694690       0.690487883493540     
  -1.10422131963314      -0.351204825471539        2.57062890621296     
  -1.20222526500056      -0.130220393243434      -1.782919400213711E-002
 -0.950870188695233      -0.822573014339416       0.437785372212710     
 -0.253185672803456        1.07326845314250       0.787699944230034     
  0.940935128090287       -1.55848166242066      -8.602852511847646E-002
 -0.525677766694921      -0.477046220093015       0.618672816572228     
  0.183699391915249       0.403308146743892       0.549390186531576     
  0.443979607439473      -0.683453535416950       0.300596141180746     
   1.19816809411285       0.348697793725691       0.823233660579074     
  0.403863042845151       -1.02496355205628       0.116296821951901     
   1.25101558910854        5.34797848679202       0.368971377864712     
  0.491300010951255      -0.718051110298621      -0.460009142057858     
  0.544644971003897       0.367378465304349      -0.227303576344386     
 -0.827844461533475      -0.821443462496789       0.242511609916777     
 -0.587136902606678      -0.882052804824524      -0.518095074184577     
  0.573223763538417      -0.120836615262041      -0.911256111137727     
  0.326528377722324      -0.447767129098089       -1.23839953074089     
  6.461584500672586E-002 -0.118986108325663      -0.817592125312738     
 -0.651850085859076       0.443523506992804        1.83328721156817     
  0.218262845179652       -1.10322139432449      -0.577017952155506     
  0.708832202041693      -0.228616208178626      -0.426013241386010     
  0.530416532650690       0.300717607544892       -2.25943393573821     
  0.475387035333142      -0.419350648993760        1.16914005343570     
 -0.344282400168850       0.438861047000073      -0.596532387039500     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6853364998008        20.2676227304876       -3.11416339660767     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.57940440560601       -19.1839366646503       -20.0688237635231     
**************************************************
     Configuration num.    694
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.094881772111190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94836991004056      -4.932995351282055E-003  0.111071654030341     
  4.772214509658585E-002   7.66983023236041       0.127186229548911     
 -4.190795589305313E-002 -4.564498194344301E-002   8.06642251241092     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02790832727970        6.33393619629385       0.670630911248619     
   6.17162615161112        6.75766908182682       0.681037871267674     
   2.04540170464284        2.72530343030004       0.679848994858324     
   1.86647862070694        6.88303358452023        4.79476980490818     
   6.17294757820057        2.71731234649706       0.552824356644533     
   5.80256730703295        6.69977971386822        4.73996773992699     
   1.85503215586690        3.19027467298972        4.60239748117384     
   5.73935656448485        2.71061259929466        4.38954249059161     
   3.93674344971719       0.861789932883270        2.47434600258061     
   7.86442982046374       0.906283491734428        2.57953374224807     
   3.96185071592785        4.75026802270215        2.65969760204773     
   7.95405849826006        4.89074538427493        2.64672309382718     
   3.96862509865488       0.875855949869895        6.58053844620236     
 -4.671773414182117E-004  0.967525041737375        6.53935875831214     
   4.27127170605367        4.70211458571486        6.65507746826468     
  8.833689141688938E-002   4.70686859393318        6.41535412522809     
   3.56295788365437       0.956015732401408       0.523986311785178     
   3.83358590276284        6.54126166033118        2.90899148269797     
   1.85849946390182        1.41142307336228        2.79602241944631     
  0.167360219431522        1.14784952269591       0.451992532940477     
  0.316103706031307        6.68095155469595        2.02372489844955     
   5.86832802331732       0.889281163528353        2.13348694389026     
   4.89270245420697        4.85735476473885       0.463710797210389     
   4.07478336290260        2.77820253962981        2.43460797501210     
   2.02607410247854        4.44590600502510        2.53109484864782     
  0.250884271465760        4.55123554313952       0.452603348228376     
   7.36240886842983        3.01816340044611        2.67698442920081     
   6.06461010779735        5.28205511584227        2.67709555839452     
   4.40093642059487       0.818765340826857        4.52062167231937     
   3.71512100252019        6.68635639448980        6.68275099099779     
   1.92076152337574        1.15912186603728        6.02555296887457     
   7.70272773559894       0.771659122659758        4.49823795052960     
  0.383969086903904        6.65415512043353        6.83762787848379     
   5.97489727981484       0.646492405611965        6.80953545027813     
   3.92865057976205        4.76808884780731        4.73600973554736     
   4.63512818117303        2.74279553726159        6.70319110800303     
   2.05204512995072        4.29315581076578        6.87075284466271     
  0.229042543138548        5.16635125766106        4.48994550059110     
   7.59196011974635        2.85091727497191        6.20147185199350     
   6.07885993260402        5.07143158119012        6.36977931417161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.853035278917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.840187565185364       0.382650209789329       -1.46332088960477     
  0.447664272138490       -1.02880055882423      -0.863979535493271     
 -0.147694256395923       0.176991760001920      -0.231816823439689     
   1.12708925505890       0.735634573831129      -0.454631896930338     
 -0.477071729493148        1.36201109813409      -0.452437037337634     
  0.677770185142859       -1.04416456129298      -0.325047956761228     
 -6.137517024860222E-002  -1.13237632684391       0.153341414179976     
  0.985223439555837       0.887494321108152       0.844372850406090     
 -0.512562444935294       0.119061482141278       0.320289028439495     
  0.621429647590859        1.20376869707017       0.122975610587255     
   2.03860411473928      -0.732170693025201      -9.644547107898277E-002
 -0.719116264695795       -1.31213039034444      -0.249172620412799     
  4.280971767143187E-002  0.601514252721816       0.339296831805682     
 -0.435236728263920       5.582191133551706E-002  -1.33213489769236     
 -0.837809255129539      -0.228139584205882       0.755728434753877     
 -0.600416885922268       0.332019691442206        1.96130094383380     
  0.392801004230089       -1.03927192976117      -0.354949626841305     
 -0.887514508735272        2.11768362811017      -0.809932163194128     
  0.315219300404446       -1.25356011133865       5.372514713872755E-002
  0.291100759498710       0.574136548246750       0.171750705678867     
 -0.144136288979182        1.52122081135915        1.31002402505434     
  3.321603088839369E-002 -0.913280728065764       0.797133090400790     
  -2.59234710628337      -0.557579430054535       0.392724649904942     
  0.545259228152132        1.44485139530638       0.188161757303826     
 -4.870319505397231E-002  0.593192750272156      -0.724471911669903     
  -1.32868475138533      -0.176497401441146       0.382815683652063     
  0.930162354152417       -1.20936841914361       0.651739102132591     
  5.410814625134591E-002 -0.279194742420038       0.842066002935679     
  -1.34965310376583       0.886181148318459       0.133093645189656     
 -0.188422433160395      -0.553011097767163      -0.432286453648589     
  0.491877551851132       0.333788832833347       0.648175002785836     
 -0.649312169803853      -0.852733143086541      -0.287759205691900     
  0.418320266123537       0.100387261448711      -0.114628204350040     
  0.511049657314193      -0.460023606409590       0.499171983661352     
 -0.730354087498174       -1.00661946218603      -0.978538871188082     
  -1.46092644761750       0.502070683881672      -0.706159296957383     
  0.664132117905282       0.349306794794861      -0.891151071835261     
  0.151214408152559      -0.394256686876826       1.162824616188488E-002
  0.463848958044154      -0.225951066529489       0.187392978676845     
   1.13267066779208       0.130820809774400      -1.565524332122842E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.5690468243857        23.4708640122595       -51.6297858912286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6891045688469       -12.6223201940945       -22.0953116164365     
**************************************************
     Configuration num.    695
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.094881772111190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89844903138599      -7.978987506238172E-002 -0.221453783276891     
  4.959709626400540E-002   7.88532321398770       2.723730045273362E-002
 -4.056406713411997E-002 -4.418125562233320E-002   7.80775147243135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16377159315914        7.19177104631289      -4.574283134975598E-002
   7.28457925866112        7.16785958864769       6.514584749415431E-002
   3.15814063033819        2.96226779575870      -4.207093623874922E-005
   2.96934687300783        6.83428089680147        3.81574821543208     
   6.82277383418320        3.08832259055957      -0.103466720711814     
   7.11672234120803        6.73797641668543        3.78262902099167     
   3.60543582092148        3.05878242706950        4.00458617541153     
   7.37165170865207        2.75707059238887        3.54835154402512     
   5.11881645161176        1.10243670347703        1.95185879230699     
   1.25034137438717        1.19628651856507        1.72867014205506     
   5.13370288830054        5.00390691710842        1.89830246270335     
   1.13540227861027        4.91097611554169        1.85152404611833     
   5.19064399802309        1.00419928285922        5.88248965419929     
   1.07600607367565       0.959583034058066        5.65905876238667     
   5.20850810841896        5.15853121381280        5.65581060886365     
   1.02340590107335        5.00484777062990        5.90114366914568     
   5.05528412062315       0.804103203480379       9.891455622552539E-002
   4.90054882801237        7.02812064245055        2.29379613330070     
   3.13560324032986        1.24102516916042        1.91115495205060     
   1.15766476807866        1.06526019778721        7.59567341233800     
   1.35527867761031        7.02077715331035        1.76628308637926     
   7.02093218309166        1.10177998108498        1.71862667658162     
   4.80097494282642        5.50768675821280        7.63829300261170     
   5.29493376321613        3.02486107133512        1.68565686805741     
   3.15168316505278        4.80104710006333        1.99955367079470     
   1.61506504605772        5.17127532828413        7.76867430608875     
   1.03359396833649        3.09996358309966        1.64261072527892     
   7.05606135204057        5.01393352099893        1.41233853723497     
   5.35369710295538        1.48434722556894        3.95643886735184     
   5.31925472164933        6.94219604512974        4.89986199389032     
   3.14786158645321       0.962986022131646        5.59023372014525     
   1.09083960228996        1.17823701465591        3.70512884401865     
   1.09443392866874        6.96016987956297        5.86261245448624     
   6.95611292246177        1.27786716275013        5.87815630156000     
   5.64308458264089        4.68869971905789        3.73227620087729     
   4.75985585837979        2.89901873480994        6.12085903721117     
   3.14273865396518        4.99436258030381        5.35126323087631     
  0.867001677193732        5.10273507539266        3.77393219791841     
   1.27015141863300        3.12528938234594        5.64447580321896     
   7.14780709588813        5.07305073339407        6.07954508707294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.951776742797     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.317597805563524       -1.24842255962552       0.365434080893907     
 -0.236954452052720      -0.995780657382327      -0.461540246918949     
 -0.928902402426160        1.44132120761539      -0.311149307081772     
  0.583286306214691       0.443994567356001      -0.530666104737213     
  0.804988821746473       2.378985121983123E-002 -0.502886978021402     
  0.541114373897960       0.481455379274832       -1.32059712041550     
  -1.87452684629355      -0.536337904977173      -0.222886504142840     
 -0.168718392397530        1.13144466466336       0.573964306965124     
 -0.570830455262033       -1.05755109316064       0.523408667114670     
 -0.436242671064668      -0.658957090067866        1.75132271918834     
 -0.603202881330233       0.767858317775109       -1.07734469741108     
   1.47865711612159        2.10401206133333      -0.345121488790574     
  -1.77916858242983      -0.250756594775837       -2.34117946159254     
  0.947764909119275        2.10521142559923       0.711311952084354     
 -0.315022658604944      -0.273874567533579        1.11680630205903     
   1.92171631677959      -0.800408019717219      -0.434653819291181     
  0.108222495667105      -0.127780751502702       -1.93779185045636     
  0.383037307800934      -0.155518059844566      -0.560490175863242     
 -0.185653193656866       0.276000998258564      -0.172173911970521     
  0.405075005383612       0.241327282141706       0.718452939511521     
 -0.264121738154974       0.375495777040183       0.454658298366475     
   1.42636543113115      -0.897159979768452      -0.552517020958605     
  0.643320744806522      -0.526447851223625      -0.266959104861282     
 -0.830318555899453       0.427978973180748      -0.408491171074204     
  0.857171152373456      -0.388848736645922        1.10613146290902     
 -0.703244951979598      -0.973103564502431      -0.690116190811169     
 -0.410457264476618      -0.843760174743189      -0.269832143552490     
  0.122173610267059       0.932815234307582      -5.788107761958487E-002
 -0.187604547862506       1.243251470198332E-002  -1.08364206392810     
  -1.51992044669095       0.564091008752113        3.18997812001093     
 -0.178658439020133       -1.00932170125420       0.378793318176364     
  0.264379421472857       -1.10828680138624       0.891308676738351     
  2.088532393888836E-002  0.660488997303762      -0.588399044598262     
   1.77318613682583      -0.558539056218239       0.335809851183478     
 -0.628218012495350      -0.645607315730066       0.527224338123968     
   1.00764514420292        1.45707035717613       0.896597697117027     
   1.22330483708073       0.934982751239077      -0.129138066115512     
 -0.159938905857437      -0.150669597665485       0.278215979658975     
 -0.319164464896015      -0.695059961644313       0.449766703317809     
  -1.89347528550454      -0.477855502182299      -3.578548738804294E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.7571397664340       -7.91110635728344       -24.8662324464728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.288449227019960        7.82893033907742        7.87512093195635     
**************************************************
     Configuration num.    696
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.094881772111190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84615654911243      -0.170746197607705      -0.267763772499856     
  4.920341569412812E-002   7.74307077101133      -7.036474726871793E-002
 -4.071451695446772E-002 -4.434512138914678E-002   7.83670997903394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.60999820520713        6.76997754530239       0.316813850959231     
   7.63634460624560        6.54063812349207       0.614742895928030     
   3.51449626251013        3.05727183341658       0.520960621901119     
   3.30725371167388        6.86569124139679        4.14649957727632     
   7.46648838181954        2.75376576516349       0.232046236508284     
   7.46716913858048        6.65006256502793        4.62432142486247     
   3.68449352742995        3.21819364373542        4.51181069989283     
   7.72776271322637        2.64173925378525        4.37369775632015     
   5.61073878534557       0.955176966007034        2.48969150626679     
   1.72544767798023       0.932099235429828        2.53136566653927     
   5.48211563459548        4.95413622098702        2.53645210710382     
   1.51843292032194        4.81360420727462        2.61695988253007     
   5.44073317406563       0.911946043375995        6.36156354149987     
   1.68214809574900       0.981462580957257        6.46580330171047     
   5.41888560952164        4.80826856384766        6.51297502562365     
   1.45057633962358        4.84751525107254        6.54525693565472     
   5.26321469772529        1.17728944577396       0.665181203138747     
   5.53691539557382        6.85996549768004        2.10960584885061     
   3.68027554190228        1.21975740811744        2.97675450343000     
   1.79281684653034        1.27974995168993       0.629333397096182     
   1.79056451571690        6.83127453707823        2.25287321841310     
   7.63511178894525       0.817078530496951        1.97601396197610     
   5.87572930014041        4.63826582273000       0.465690889710044     
   5.80726317926781        2.92248108545189        2.82982167725727     
   3.44617643258271        4.66898542381575        2.46715754559285     
   1.46407486979056        4.67926536776356       0.706385954214544     
   1.61786991581053        2.92024132541901        2.74638241020228     
   7.46554900963561        5.06041845013548        2.61945199431493     
   6.09510040998254       0.763753196422402        4.48084752760467     
   5.95233016112686        6.88834369778467        6.54306212361421     
   3.43925284325404       0.599681048297937        6.24257772527936     
   1.74980624900663       0.782797793140341        4.43082629146263     
   1.14560169950224        6.83779905567355        6.66669510885300     
   7.78310544959883       0.955024678049562        6.20668910213419     
   5.11321541590481        5.38179073239441        4.67759660496257     
   5.30167244046074        2.98153375205376        6.24729528498393     
   3.38769744009487        4.97864555293668        6.62442537036355     
   1.64206132084233        5.09984781080438        4.59013200810134     
   1.87746305973746        2.91615183436706        6.23526576595175     
   7.44189493433257        4.19718502926165        6.02346351947367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.120555088542     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.708227166791261E-002   1.19415302348099       0.411739608668165     
 -0.503641867386707       0.902741981831377      -0.259498245450388     
 -0.198528015613440      -0.821977676489981       0.638696429452395     
   1.60059951233133      -0.179889062296881       0.551295377884043     
  0.162289756322085       -1.01526462478937        1.25623282284521     
 -0.394278886944502      -0.560556964226901      -0.647296885496248     
  -1.02140438176768       -1.00317501209934      -0.991223110803251     
 -0.127918248242761      -0.499298056052153       -1.72256041133876     
  0.443360393287433        1.00986474844897        1.10013143579649     
 -0.384347698309955        2.74463044958807       0.108532074310390     
   1.09552148801140      -0.532824050731834      -0.150717958178647     
  7.013142881980784E-002  0.349206525886976       0.425885257285997     
 -0.305964848386903       0.173950753054904       5.625668826280843E-003
  0.653844179491757      -9.005500310487997E-002  0.650581754766088     
   1.42781218117097       0.894287563652597       -1.66097808763356     
  0.624418720931334      -5.618796549767640E-002 -0.859341374487977     
 -0.615448019269031       0.855280148133447       -2.14117812497066     
  -1.31001974620654       -1.44488272527724       0.350566691583906     
  0.499661727550957      -0.374872558488214       -1.08334334637559     
  0.969150954684369       0.120790497111335       -1.09946917193516     
  0.676519032878743       -1.39709966254500      -0.630592178450617     
 -0.843922726595087      -2.453632092564118E-002  0.180874813985923     
 -0.502362817889012       0.119563682063866        1.13882500028835     
 -0.607759800739758       0.688683254075072      -0.147138704664427     
   1.96918406741069       0.605370207055606      -0.429259818136385     
 -0.654456523285730      -0.304842743825736       -1.18794580308374     
 -0.554797071027919       0.123425920280714       0.445566713990248     
 -0.283068935030543      -0.290871352345845       0.135441806346776     
  -1.45165872884084       0.399290354702508      -0.999815630041907     
 -0.497996331661829       -1.58515103549983        1.25319770360113     
   2.98993180574705       3.896589740139515E-002  0.691200650057359     
  -2.55608044495181       0.320898966313651        1.23583511262477     
   1.12850291827856       -1.61465770680021       0.865888549296871     
  -2.95977149220870        2.17357282962911       0.952999333655479     
  0.598796817341222       -1.32918363814257       -1.13963574115531     
 -0.654398328845461       -1.58549528522834       0.300470698163083     
  0.945778335495950       0.442872422217384        1.00359469964031     
  0.259248222639292      -0.215648942234638      -0.163445267872155     
  0.449642643930367       0.109711216631563       0.357479230165439     
 -8.153643345479193E-002   1.67843499782232        1.25671282381936     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.4111272597378        27.7400283135984        11.4191532404048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.17772858496292        3.76772964974894        32.9715148019349     
**************************************************
     Configuration num.    697
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.117964618539938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81908438022565      -0.168050911885873       0.163897857528463     
  4.814920888620918E-002   7.66624352959621       4.003187372056467E-002
 -4.166043105355449E-002 -4.537538476172237E-002   8.01877905447152     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.11252914093531        6.91556677492429       0.603488810808930     
   7.84262345070902        6.67529538612367       0.888490546867528     
   3.91511110610014        3.39705558915897       0.762212455111855     
   4.12369433868564        7.01307109183908        4.98276363757687     
  0.147932810625565        2.91051383926931       0.744172757130736     
  0.140463518720654        7.06707896710297        4.73019050801099     
   4.08791586340197        3.01723278656157        5.00833078045894     
  0.200599065509201        3.32165995515902        4.44692457674025     
   6.04520404442665       0.937344215461760        2.82515191433448     
   2.21270273936516        1.13688799429576        2.74885538421094     
   5.93683599569244        4.83359684630003        2.73839427850080     
   2.17123971993767        5.12272002077438        2.76970489937364     
   6.00386069175591        1.02400996305595        6.86218689496227     
   2.01392074279522        1.20425443146718        6.87277669359523     
   5.86657373325326        4.81639305189673        6.85287897113478     
   1.98457520809700        4.93670649794546        6.71472319535155     
   6.54199202788059       0.928034133070215       0.893024368129363     
   6.41415337804432        6.69779970027271        3.07779017159160     
   3.89751033735367        1.12744941479845        2.46412505623300     
   1.76337304656251        1.27864835148724       0.798038429038275     
   1.49221749886137        6.98526001945417        2.81158797948383     
  7.593379819709432E-002   1.48552858020371        2.91822078568981     
   5.90804469972313        4.94991915160424       0.739650468862836     
   5.74085466088384        2.95972986853435        2.29724954000686     
   4.08236125106067        5.84076838119940        3.04624886151346     
   2.34850694197869        5.17093279717442       0.619426978876218     
   2.38960742114007        3.08290247264434        2.90868955348961     
  0.118243680359092        4.65156206233064        2.42999132774350     
   5.67510784620534        1.29874987491972        4.80204623330583     
   5.76888396565530        6.70264026813495        6.86280892939095     
   3.99744080873606        1.47574244423878        7.16930892692490     
   2.42579479500523        1.10595160356845        4.80353682400199     
   2.44406484805339        7.00559011067353        6.81848965898753     
  0.118178634666210        1.15309189671898        6.32968628614743     
   5.89268227800161        4.64939195287130        4.83297992753444     
   6.40588630919408        2.92543551172279        6.91751770250273     
   4.00244909549373        4.65853303375586        6.72552819598454     
   1.87879314545800        5.28033932172258        4.88545990006049     
   1.74581925732894        3.06867238559095        6.76157965924710     
  0.187043968404516        5.56119906216508        6.77520106370466     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.570356942109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.761543186319213       0.848232179939200       0.828435617789865     
   1.62477972230181      -0.464862685432089       0.408530107667249     
  0.535912381207982       -2.43006979335983       0.227894270289579     
 -0.693836844526603      -0.238473321610877      -0.307605026354587     
 -0.747435696588204        1.30363565140379      -0.293699366355169     
  0.573099341325792       2.656579606147719E-002  0.764711111348341     
 -0.863983358600373      -0.446252948154818      -0.907654981018011     
 -0.514341931030236      -0.978121333916282        1.40710737545785     
  -1.07053564288190        2.09657284420073      -0.580531807440374     
  -3.08122470251719       0.319457434550820       0.160230881667675     
  0.191228323476033       0.623750041067141        1.13759572487645     
 -0.420535802888631       0.865292137905370       0.284095353854924     
  0.753780045245068        1.22068282495625       0.131354546279341     
  0.221890435314451      -0.353613518503775       -1.43581695662439     
   3.44251413813078      -0.453624756980334      -0.693507146199744     
  0.589173334472743        1.82619920987504       0.786701848066551     
  -1.69517130391529      -0.984986640660215      -0.645344397416566     
  2.208736947550845E-002  0.391913424892844      -0.391857744791571     
   3.11568593655878       -1.81100161954534      -0.454479148430708     
  0.393324270847810      -0.708289769622955      -0.260539081954063     
   1.28514542993236      -0.643882398766230      -0.775406083565930     
  0.633472936599092       0.460122580142671       0.937128638567406     
 -0.673889749442666       0.996364457016135       0.611299331372933     
 -0.381963221845887       0.400128854378682        1.41875715068028     
  -1.00710967690511       -2.30662956678081       -1.89619076849708     
 -0.277133681529349      -8.757999273343149E-002   1.82232502316309     
 -0.145610700939831        1.97779160593067       0.413277573171927     
  0.208680304130155       0.300404010558092       0.311521983606764     
  0.173886490490273      -0.797458215716967      -0.241395645333398     
 -0.527281653131142        1.94062424400874      -0.382274220985622     
   1.02878857270251      -0.337694789367915       0.105031026049593     
  6.649407984015039E-002  1.887333245967589E-002 -9.491195398827290E-002
  0.259405303376566      -0.375780016579374       0.532233049467543     
 -0.469021345792639       -1.32051371493095       0.195024671109066     
  0.689977896298851      -5.775393149030872E-002 -0.290114662097642     
 -0.941367017431856       0.698540782283455      -0.128320420426302     
 -0.873459689475827      -0.247035243231785      -0.315485536989401     
  0.447881297588020      -0.917560233397982       -1.86941745169061     
  9.087189871520170E-002  0.661655082870363      -0.446027039732071     
  -1.17956644858794       -1.04398823233577      -0.101884990711057     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.2626628515906        12.3896384579316       -29.1772702502783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.42992196560125        4.84342275111109       -13.2067265661041     
**************************************************
     Configuration num.    698
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.117964618539938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91841996195281      -0.273150065366477       0.200001556040758     
  4.720346161094119E-002   7.70023818751925       0.264886105876587     
 -4.155628721598515E-002 -4.526195418548903E-002   7.99873350039735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.09267471508439        6.98184853822266        1.07625216741994     
  0.117335062571926        6.74136471009152       0.980631793182462     
   3.93197639194316        3.07390522898729       0.944845080315191     
   4.23207441350978        6.85862889228008        5.12882443739082     
  0.222598170266970        2.99858473040692       0.527526821456088     
  7.386829939973949E-002   7.15728762749735        4.73438896584943     
   4.29290592366533        2.95555450645559        5.11002174375691     
  0.357173501480398        3.28237115573886        4.63761886421366     
   6.19608123429914        1.06961925489220        2.77577293712819     
   2.13422756216744        1.10548479038343        2.82213393186351     
   6.02507849227447        4.76671528283929        2.99921543070695     
   2.12958913594202        5.08989011093076        2.86734983441041     
   6.09525180048725        1.17006023426487        6.80466536269180     
   2.10721785286079        1.07280170130304        6.67729204422902     
   6.05163184065536        4.92481472355460        7.03217827352661     
   2.05339230694116        5.08643564952003        6.87019253083045     
   6.42346213231752       0.790500960921497       0.775096468977974     
   6.39371755476607        6.89934416776203        3.19886527428720     
   3.97361985605424       0.707137828008914        2.74485445819176     
   1.73323798986013        1.03351619394663       0.577537359605892     
   2.05419386311793        6.84421598906251        2.91970897688636     
  0.165451789440149        1.42972043734035        3.10799677786014     
   5.65240269315821        5.00922162073581       0.993021462854093     
   5.75627946104757        2.88964669615741        3.03881666386674     
   4.16678201693137        4.48313321894763        3.29183460183822     
   2.21931552344119        5.05212699395775       0.720882703163050     
   2.39904884167230        2.90355122281811        2.73726012979529     
  6.093095805215527E-002   4.81591348250337        2.48331081950867     
   5.82320037039939       0.894565099622758        4.90966831775794     
   5.99270649691618        6.71402115882539        6.86592860672368     
   4.08341827284077        1.35688003280512        6.98769513864169     
   2.52490391949767        1.19799667106519        4.77889312169348     
   2.36677396968907        7.04166763897419        6.79027967313100     
  0.193520680037072       0.916708218292379        6.48247311008844     
   6.59572662018454        4.68602986335724        4.96458261944716     
   6.12384837164597        2.96490935466234        7.21180342576921     
   4.14179754389554        4.69153821599538        6.66730409747667     
   1.96651593220292        5.19525653165351        4.87590734115976     
   1.75068897868384        3.10353194547770        6.87313414286459     
  0.232606238765377        5.05630669205567        7.13971013905467     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.470326605566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.596539235069664E-002  0.149441009806242      -0.689570962207906     
  0.395466221320343        1.23353540122016       -1.05290086679536     
  0.887454415196369       0.560530287526943      -0.296200808327334     
 -0.837384344287606       0.167554346562719      -0.470576137253037     
 -0.336964112902999      -0.227477008277679       0.774624322958408     
  0.348733026425127      -0.825982490440226        2.02764694541482     
 -0.775163811867116      -0.346068136519315       -1.25130799818537     
 -1.186979388622137E-002  4.632449492572287E-002  0.629624217146834     
  -1.38937704602367      -0.207043081582636       0.688262180141764     
 -0.481503555302262      -0.410104155278916      -0.432868187999051     
  0.739013839119510       0.146280381817037       0.641105408299650     
  0.435938014137388       -3.33783192412744       0.467240929339920     
  0.549255620387208       -3.01277199616126       0.770105211503469     
 -0.528365510234799        2.17931806930126      -6.237061205057826E-002
   1.16323457747645       -1.82433802101425      -0.132447613032789     
   1.10046680829570      -0.930069691231097       -1.31591373999922     
 -0.509299034305852       0.380213770347279        1.27021812632402     
 -0.439065551906146       -1.92091965568944      -0.606530609777442     
   1.92492677918403      -0.177829566766991       -1.48116408991222     
  0.630542492998080      -5.989464585480367E-002   1.55256215717778     
 -0.810982900155184        2.21682815972660      -0.313718812748784     
  0.540592045148788       9.635325457782870E-002 -0.369740771276748     
 -5.972841856313772E-002  0.508566208034605       0.316760125715445     
   1.04090106251244       -1.11257889379684       -1.57852939976263     
  -1.14391073016904        3.69270781586085      -0.517778944387126     
   1.39484233744186       0.225445054931991        2.26133316225095     
  -1.25532603066190        1.25288776534818      -4.360297113739839E-002
  0.840716153326840       3.341008625873147E-003 -0.129116840000244     
  0.346979507449879        1.06234974204665      -0.766895317181425     
 -0.340481976118385        1.11951082375346       0.199614116219359     
  0.387960986940379      -0.536504916517806        1.20008597029100     
 -0.377660751248316       0.120084318743360      -0.198292927292511     
  0.919240113566305       -2.84848486974124       0.680501853817045     
  -1.17924892649388       0.833254742272336      -0.945375891018401     
 -0.840412489645239       0.216159009414218       0.480990275626195     
  0.264689819814009       0.596270477009838      -0.340375248314909     
 -0.687871828642483       0.684312012029451       0.148931591901793     
 -0.588893587478944      -0.566378053096927      -9.936528685866775E-002
   1.02437109965298      -0.310718753810437      -0.993232224782155     
  -2.40293458718160        1.11485110849094       0.118400319528854     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -54.4703154716995        1.19027447401922       -63.0915969047230     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.6887491855883       -17.4071394852048       -12.5711310036365     
**************************************************
     Configuration num.    699
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.117964618539938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02651736680011       0.188576602454103      -0.241908272503966     
  4.692732784901080E-002   7.67163065140174       0.283431543611928     
 -4.160181171597734E-002 -4.531153820658770E-002   8.00749603350157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.46160463756086       0.243504248472465        1.91376405582652     
  0.741523090594727       0.180431048002451        2.26673926818329     
   4.47243633071183        4.10845942261890        2.18318424777141     
   4.73776973432628       0.202100327105425        6.03594722382592     
  0.385028268435990        3.71990764399696        2.15707678606575     
  0.759536822047291        7.51009858329218        6.51872219284871     
   4.49641578477913        3.78520449145758        6.05407280251333     
  0.542272981472763        3.81269695618333        5.93071916198140     
   6.53012401924173        2.11232565251656        4.00997491643098     
   2.47894199450075        2.13257351975341        4.19388768541203     
   6.57553105613577        6.07913499172724        4.17315796714125     
   2.73613159490459        6.00707236362688        4.25694419661904     
   6.74801354321270        2.18117835208596        7.84478522366237     
   2.61588370653621        2.10702762592301       3.849116073573718E-002
   6.67547097308242        6.09555686450979        7.96626924628240     
   2.76069343709050        5.71912835901414       0.164710275775443     
   6.72321277509228        2.16350217845319        2.05074401343860     
   6.17961254090013       0.327318597114935        3.61981185382867     
   4.50780663104594        2.34190078627348        4.31431292581342     
   2.41978260979770        2.29159974007773        2.11832924069519     
   2.79992199479208       0.224362059563173        3.85120727556657     
  0.609861737350693        1.53065278664690        4.31129017422740     
   7.07242007715086        6.26913722154050        1.94362830935029     
   6.86995695272048        4.16845312944636        4.05565590730710     
   4.58731845071678        5.75984284926654        3.83954780377793     
   2.82229205585573        5.46783211873154        2.38653258431312     
   2.56776327100483        3.98223980622423        4.33494898579419     
  0.725232426280667        6.27663459644856        4.49749255031766     
   6.60824247455365        2.01633880366301        5.97260419573273     
   6.81830782288138       0.281225495293788        7.77631196585836     
   4.57184227005795        2.15825982997027       0.204827623509764     
   2.55707423019766        1.42418202059312        6.05384098817493     
   2.34564484070774        7.68548005712176       0.641479502637299     
  0.475845290321759        2.16586069179596        7.85311672416536     
   6.29569921801104        5.94235900156296        6.08254356343828     
   6.58167126440967        4.20613053293964       8.992108829449666E-002
   4.89903470951935        6.23059267693598       0.568352264214639     
   2.90801747994576        6.02360118123607        6.30151037560220     
   2.69647818854392        3.85597245913406        7.79995379474290     
  0.565752051474489        5.40275479003162        7.80865471840907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.562915673683     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.744186969020231      -0.156414474506067       0.149323416999986     
  -1.30914981797303       -1.09888686931208       5.519060143270499E-002
   1.31948622749919       -1.04208030548175      -0.560142597450435     
 -0.573827254429298      -0.250199753171790      -0.552318846159053     
 -0.351373425280655        1.67121971993645      -0.811544543180598     
  6.438700530649696E-002  0.880342327855847       0.191526063512124     
  0.613596766936987        1.54285060001430       0.705142232359568     
 -3.368799146840754E-002  0.198795524344900        1.41579551723433     
   1.34707308229624       0.239192269773651      -7.168604374457190E-003
   1.29997401561063       -2.28545114687475      -0.356421268768062     
  0.169265566724121       0.572773402426590       -1.55201682111026     
 -0.607460336929524       -1.14922769845514       2.481483268948138E-002
  -2.41740549105306      -0.126739956057617        1.68365145040818     
 -0.856589339613128       -1.86678190439963       0.253290137765054     
   1.03826572912339       -1.51964720706342        2.49255870062797     
 -0.827421819180084        1.54325639087434       0.457322352740673     
  0.441914707502699       0.592528066996791      -0.537555474603175     
 -0.291615761861040       -1.72675183015271        1.47078530185954     
  0.463033103629686      -3.388575051431619E-002 -0.804977292033618     
 -0.158286563127417       0.272238454174124      -3.244372911753853E-003
  0.620181010453353      -0.444624978148476       -1.07994573117239     
  -1.11277316129346        1.60375501625923      -0.446172506009525     
  0.591216521188492       -1.06582471946671       0.996812002806256     
  0.359053469250607      -0.656925000556401      -0.427984583863135     
   1.87672632346274       0.410210494922837        1.27728119017855     
  -2.69858852974469        1.51496497267044       -2.44329208880119     
  -1.09378989021980       0.451075035869201        1.52193123956206     
 -0.399277368664929       -1.03266393926157       9.271658767166653E-002
  -1.03987484336010       0.691596643054836       -1.56081003034281     
 -0.134698668733676       0.185340499060192      -0.312274117109364     
  1.826872065390170E-002  -1.12715574527542      -0.657246263516444     
  0.786410869940957        1.97200644733228       0.915539224238690     
  0.541412693804040       0.250906675058857       6.675555320914453E-003
   2.91938223857939       0.355026164711015       0.403277809234614     
 -0.388699232098751       0.561307065218725      -0.853488975967810     
 -0.522694584479766       -1.34406670237738       4.287177484180057E-002
  -2.24935814076821       3.125684537961056E-002 -0.647604394628804     
  0.600782890560566       0.559333411326934      -0.146571964919362     
  0.107252206160470       0.347846078731288      -0.282484374644750     
   1.15049005117808       0.482973286370530      -0.113221397893752     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.8533453211946       -14.1099132018416       -54.4012386979391     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.9289777419161       -7.88212709892564        23.2733999327683     
**************************************************
     Configuration num.    700
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.117964618539938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03703803703282       0.166730317724218      -0.402445690348976     
  4.848246869983457E-002   7.85194146230616       0.202455647819784     
 -4.170517977439851E-002 -4.542412382569475E-002   8.02739226598615     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.63486471143479       0.210654316393765        1.81775937209942     
  0.770958737634368       0.162918328777414        2.33277007066563     
   4.51087195271513        4.18746363485647        1.88878216156685     
   4.84333099189354        7.91211439763970        6.18109411594035     
  0.420380754764083        3.85672967497580        2.05363518538549     
  0.792697482575064        7.78058241556126        6.57303624805027     
   4.50823626216216        4.05305559840102        5.90972043857472     
  0.616105048137990        3.98196085146791        5.77820788552761     
   6.59696001172919        2.12873300039804        3.87498321067680     
   2.60205393604995        2.01755469544114        4.11232186107857     
   6.69056294928872        6.15191416757198        3.76701332911413     
   2.79067029998828        6.06713950292965        4.20542595685613     
   6.58219945235244        2.11683047915146      -0.161707197275759     
   2.50989279535007        1.98393102112570       3.776182707842384E-002
   6.98219682608916        5.97837268047433       0.110650010998292     
   2.50449979862756        6.01725426554590       0.236742257855910     
   7.11037678830492        2.03595471882076        1.72134902586735     
   6.52633731494795       0.353971242981624        4.06139456117669     
   4.40598795243819        2.47507958556635        3.49821561010766     
   2.12271720748384        2.30130579182082        2.20543541528507     
   2.81628704960639       0.300880691937449        3.51192380424810     
  0.612497737598340        2.18252278923630        4.35714933184605     
   7.01494488182742        6.17415366320105        1.99105875068207     
   6.72516721519419        4.14818479788761        3.55630798316011     
   4.55747606712015        5.94481870273521        3.70963233880977     
   2.13793629873352        5.71783569630378        2.17390434971671     
   2.47606703793061        4.18938575802758        4.54212905142135     
  0.833431806664471        6.22504217968507        4.53445528241042     
   6.06175611288583        2.32144810555556        5.90535625188682     
   6.78607014587280        7.94699073285611        7.79685234777705     
   4.58393116678533        1.68711347693084       0.229043707900879     
   2.88431273732979        1.91602123321973        5.98705106286514     
   2.27657130671831       0.161510915906099       0.264163492266734     
  0.397956685929013        2.21068846304088        7.66085578587856     
   6.74500085891603        5.98695461003952        5.77259954061467     
   6.32762979328618        4.23206557495726       5.319334784401258E-002
   4.54016243213669        6.22170752921142       0.359372315799630     
   3.18759483384103        6.33517014532769        6.04171476060847     
   3.03760515953896        4.05056537247929        7.73427577343508     
  0.555497518476596        5.75189876505287        8.01196252592316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.546272630621     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.261361435426577E-004  -1.06329370476213        1.09637278242023     
 -0.125864531733034      -0.554188967337877       0.156665745248050     
 -0.225430009521958       0.200519584158835      -0.300694906461155     
  0.669761666452308       0.241541608821441       0.268556927838742     
  0.295699497768123       0.140637957511445       0.836358587127535     
  -1.24021010466470       0.266565863501111       -1.04874130998163     
  0.204279635015595       0.468233772837605      -6.486119340337643E-002
 -0.751755567441807       0.617033831683917        1.49507754779654     
 -1.500887867395869E-002   2.28092068265868      -0.275020905423817     
 -0.191497569316976        2.63107873161728      -0.449644702493405     
  0.275503550826907      -0.309793904725319        3.17956352815024     
  -2.13989307325252       0.518338913647109       -1.36950634565296     
  0.223720844819745       0.385289673970159       -1.14176826692003     
  0.574573777412763        2.58983494413193      -0.970590933915649     
  -3.69310128155021        1.71846393031025       -1.63906633702874     
   2.19164346493485       -1.17551823844881       0.112322599668287     
 -0.805616439875425      -0.581326947865987       0.255991892721200     
 -0.465546130684178       -1.84628500993258      -0.827126894290888     
   1.40312948361828      -0.663664089601578       0.406434775968993     
  0.219557161383399       0.112524012381191       -2.10539751145687     
  0.350252451000328       -2.42204279472025       0.321380777468910     
 -0.506794169816139       -1.47415697992356       0.143912365880219     
  0.154043671859447       0.913640995329602       -1.28942581639012     
  0.231177801285046      -0.177982435717379       0.381880366511966     
   1.71246147364165      -0.139326730566872      -0.665214852457020     
  0.941667534826039       0.191625328864474      -0.805009081086187     
  0.694847511081872      -0.742027970397285      -0.326987246624976     
 -0.447367798772848       0.723897858869835       0.204439636673980     
  0.330853360276311      -0.399128454471814      -0.298955918718457     
  0.285672049800989      -3.731778017273567E-002  0.183202421759751     
 -0.253781666398906        1.24979513812798      -0.530392200675946     
  7.206645698223234E-002  -1.33416828041519       0.936164903483043     
 -0.433159127916024       -1.20958725938378       0.278278887689734     
   1.46377540662790      -3.512261386358993E-002  0.600820219252512     
 -0.933736994614102      -0.223074894117525      -0.230784869427437     
  0.371906327803924       -1.12438718064207       0.462812915518837     
 -0.482115342577989       0.931945256860126       0.827879624159895     
  -1.18071048852325       0.350612876801823        1.18660538067942     
  -1.30945953176494      -0.412789518268688        1.28166498603499     
   2.54589798106190      -0.601984811885022      -0.278754547156850     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.5524518725251       -38.1718240264904       -62.7637421002339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9834183403252       -16.7442839499270        28.2013781987686     
**************************************************
     Configuration num.    701
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.117964618539938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87661731705850      -0.130899832023378      -0.132514870092399     
  4.768369995636132E-002   7.83728834807911       0.339352585121526     
 -4.083959033432202E-002 -4.448134784152561E-002   7.86078404096461     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.75284097538715       0.207977847281532        2.11104252097759     
  0.739465253605176       0.283667903518904        2.00487170071930     
   4.96979023707224        3.86368169149695        2.11884592664928     
   4.60069217422475        7.71096295416310        6.03038281949990     
  0.826999302753616        4.07338397487864        2.25344209539185     
  0.640814213805515        7.58269561475680        6.23495844752759     
   4.16101229344922        3.69468524776605        6.01783180885706     
  0.370923564998515        3.67465960395475        5.97812410237395     
   6.59012327813870        1.81755390818511        4.11117533083141     
   2.46088455715534        1.88549333356258        4.11908448918592     
   6.66009226881970        5.80242636744304        4.17541139976708     
   2.70320293383385        5.95104324276604        4.08353147461094     
   6.56555051804093        1.83551629697551       0.134716087580202     
   2.53618067697596        1.82921382512270        7.86233089788729     
   6.62287949842763        5.73905537238516        7.97735066017592     
   2.73532581658374        5.91229741603580        8.05465919457533     
   6.66860226600735        1.73771089692942        2.08962061199181     
   6.16494290210521        7.64871488117235        4.46643505091192     
   4.64137196388611        1.96022241136522        3.97167649114190     
   1.88865652546924        2.23852538781856        2.31800207296705     
   2.78929258030237       6.120347903125097E-002   3.44609501825583     
  0.457732505304153        1.64841035816869        4.41293630888514     
   6.08912314462233        5.97931816638691        2.09130034773990     
   7.05510113239962        3.87446009560862        3.95008891306812     
   4.58734841209052        5.63663308589561        4.28755588969196     
   2.78143019560426        5.46897200663220        2.24991370093159     
   2.47870835759251        3.80625496442637        4.56612278426541     
  0.574727425176478        6.31015091546610        3.90172645611205     
   6.37200185522710        2.25191183727282        6.04889592743534     
   6.27644193663717      -1.813993059232190E-002   7.66341333464513     
   4.71251770245139        1.97476214765818       0.308209008461423     
   2.83089566555428        1.59572085299526        5.94332666912820     
   2.68834840157358       2.271354491947178E-002  0.493148814343874     
  0.731286721272446        1.73540777912121        7.51972955835088     
   6.96270188907149        5.48009308479379        6.05953995902309     
   6.95590938177405        3.85498944558350       0.560165415906456     
   4.53596807856539        5.40873068119929        7.69147591341490     
   2.46528842444365        6.29608423451226        6.12287742636474     
   2.69333638539660        3.86309424130157       0.154117204285178     
  0.663082164793190        6.28882091696408       0.400168035891933     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.447878150248     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.698454655545371       -1.36997630732453       -1.29563418180859     
 -0.280135228257890       -1.37235501051007      -0.848763578355109     
 -0.717689316693359       0.985481850609539      -0.477739923110229     
 -0.279839702960033       1.875351931881186E-003   1.51552968093492     
 -0.607460694553941        2.02583043130932      -0.497275300671232     
 -0.876529099719714       0.714660498675550       0.740896018262631     
   1.92528074129309       0.271151238602683        1.03812235059571     
   1.68932418840190       0.477777667173067        1.65882636566409     
  -1.69345531579464       0.712055013242652      -0.283866431818269     
  0.373404098356472       0.397700156121895      -3.993555917460580E-002
  -1.85572629605642      -0.507830856656784      -0.857991000220405     
 -0.682278584091442       -1.07509424270813       7.622465150562817E-002
  0.881435173260511       0.871408686805022       -1.30472356683068     
  0.294531601844915       0.792156966889589       0.980784841790668     
 -0.744999210683951       0.510985303208657        1.24956756835194     
 -0.714256167209603      -0.865090332656538        1.35842498674017     
  0.316932551618494      -0.308674491829407       0.544678961429133     
   1.42151036973258       0.857829157550231      -5.144199226144469E-002
 -0.671990505019390       0.807727879375314      -0.639916056262157     
   2.04688653924513       -1.27447488745935      -0.975690779409714     
 -0.220974999957855      -0.191990589658583       0.848508985872308     
   2.20023011218341      -0.418675310722439      -0.112178345147772     
  0.941794320008430      -0.180540528389104       0.393280606283158     
 -0.938335009316266      -0.429276603973931       -1.39031121774475     
  0.248352548055986      -0.474272137100881       0.694482198215750     
  0.579688496603034       0.407682438828243      -0.504424164362195     
  -1.43304314283118       0.802656621282937       -1.11865319284487     
   1.40454009870777      -0.194016352485549       0.440945186241644     
 -0.912246044148264      -0.668107101971093      -0.348694703421215     
 -7.465848274631501E-002  -1.19330294787484      -0.839353196025547     
  -1.52546257071424       0.777688409010838       0.822871908830434     
  0.428700016700784      -0.809387772648303       0.280102527599536     
  0.688855090779897       6.517888893236889E-002 -0.487406877778252     
 -0.928848593809111      -0.101201520608786       0.786651755754952     
 -0.712896498032796       0.847004511252456       1.063614957581368E-002
 -0.707106095658064      -0.125736379768139       -1.03091978109020     
   1.37238463857624        1.16776669653121       2.056153954651029E-002
   1.08545344523174      -0.713184700834372      -0.242023732538252     
  -1.08137516012807      -0.661870886162707      -0.989100347211541     
  0.449546145699657      -0.557489181187650       0.882166794771660     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.4328880366336        22.0888659500826       -8.94400952709318     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.0347048095633       -27.7971741168159        7.29705575601457     
**************************************************
     Configuration num.    702
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.149746224320963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92876017934563      -2.317704903894630E-003 -0.150410224803590     
  4.965215953686200E-002   7.85632703285161      -1.888200388733276E-002
 -4.096923540060145E-002 -4.462255364804684E-002   7.88573805886143     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.70227237854329       3.496003872934274E-003   1.89404305569481     
  0.956380141104734       0.263938658588501        2.06111250960080     
   4.76121937735333        4.09295483972379        1.88506948435489     
   4.66842625066027        7.74116509527526        5.85416122641933     
  0.685033033428324        4.39880152732131        2.17038635566222     
  0.652393814123361       6.797100473531588E-002   6.03633503383999     
   4.32305512461022        3.80048218817219        5.76766212421033     
  0.496078848182314        3.80740199164781        6.26504999297156     
   6.50331505086019        1.97860902421661        3.68469229962951     
   2.70212480160018        2.15149153862884        3.76093282119990     
   6.73452200851074        5.97572352629774        3.85604096108753     
   2.71245089409855        5.79150350422176        4.10765998313529     
   6.30905764536795        1.84153628864079        7.59446284092144     
   2.82117180843409        1.97352909927614       0.127007815037811     
   6.72008718359136        6.01618658710346        7.73461499070439     
   2.78189670245295        5.78388241311894        7.81851236305861     
   6.85207923832374        1.73054932353685        1.65274769545321     
   6.44425991880100        7.80624889602196        4.00649131119661     
   4.58221607305531        2.29067783668137        3.70517572517134     
   2.61973748443426        2.39254152230215        1.98072917880722     
   2.99433382174505       3.584638469935574E-002   3.57907517005532     
  0.567821869810962        1.84856956449308        4.11077236548223     
   6.39145737327307        6.28360164314248        1.80195455100512     
   6.77644924308272        3.99204006975282        3.67271661039795     
   4.53053608549077        5.74655339586189        4.26075427783080     
   3.19765264631572        5.94388835483852        1.95099662395250     
   2.39457971049267        3.94609557684545        4.03404237656267     
  0.775732389939328        6.32965218096381        3.66580026029855     
   6.04899847514440        2.10137640325962        5.70516615175500     
   6.60120300318852        7.76945595132518        7.50541815964176     
   4.69521214793148        2.43601448151938      -4.442002176421081E-002
   2.75062453948226        1.94015816143073        5.73824812933271     
   3.26021291659836       0.164683113342407       0.137026081216679     
   1.00557720424541        1.55467279737895        7.82905729594424     
   7.05611854531256        5.61222687470384        5.79008154484114     
   6.91739643133876        4.11683291381541       0.275506987947137     
   4.65543853174636        5.46674601944463        7.61400150660734     
   2.31847535877353        6.22811611338440        5.96237588901276     
   2.58246506877117        3.76969128085303        7.49000623550232     
  0.998584703893593        5.94733170690259       0.494944734787479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.973948880019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.320224678979254       0.360452793401529        1.26094245949491     
 -0.471027588339807       4.814076613194392E-002  0.300366999158328     
  0.406934687339541       0.464386888142815      -0.418414807103363     
  -1.01719901065014       0.171993476917401       -1.29405690359909     
 -4.034631282396825E-004  -1.51428514279760      -8.357021031739160E-002
  0.241140863617813       7.609734146958101E-002  -1.42460502090260     
  0.690876521389875       8.281959178991749E-002  0.300160422956551     
  0.426767523033247      -0.507921968440202      -0.532868990673835     
   1.20951298480408      -0.174203866604912       0.443445360463265     
 -0.504824236352017       -2.51704469332150        2.17758066298639     
 -0.632760214110707      -0.433230557284287      -0.323923147411469     
  -1.27963378947342        2.52574077188546       -2.73327265171330     
   1.65673081572247       0.303888206967553        2.23421399425944     
  5.811850151107104E-002   1.60428918027270       -1.12539643080188     
 -0.578547540131412       -3.66999329062112        1.03373031428407     
 -1.061823023634314E-002  0.809546713678049       0.791873332401962     
 -0.753045656038011      -2.388289476363237E-002  0.782097472463709     
 -0.126826255567824        1.02393492170999       0.774987168072998     
  0.673929596277676       0.385583369118429       -1.05050805008003     
 -0.425964351757439      -0.125135703131091       -1.57753576840797     
 -0.424668414622926       0.783393576308542       0.806786247449532     
 -4.305173689354423E-002 -0.554372218757041       6.504176798706221E-002
  0.578802144235572       -1.18421338591645       0.785493631792252     
 -3.313897840788582E-002  0.280037064849816      -0.720478741346106     
   1.96935496289514      -0.224377916885329       0.686177818888501     
 -0.367157013472620       -1.62400799572679      -0.333507678234854     
 -0.319616673833959        1.59802134125898       0.623442555076960     
 -0.210147629513644      -0.905654411482000       0.326020474409689     
   1.69078965180596      -0.190258736596792       0.598826117514480     
 -0.128297816781621        2.30571087784487       -1.12155275374435     
 -0.335760901823975      -6.738038175103409E-002  0.801403080110222     
  0.272203454355800       -1.45004915834318       0.347770150682143     
 -0.312642369590503       -1.38892052914960      -0.693847795370006     
  -2.10021451047412      -0.307492303168785      -0.570042845403338     
  0.120478774479808        1.03836430474952       0.411092549689453     
  0.364896055566375      -0.339128240487122      -0.739585083452196     
  0.668257970787126        1.10114370163228      -0.848265246558672     
  0.865197837338217      -0.712864080149477       0.462935185561961     
  -1.02978556837921        1.65143577109833       0.387664959841341     
  -1.10599680882376        1.29723287803900      -0.812489023806369     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3697639513542       -4.79873750791504       -26.7203538040608     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7452751559533        15.8144331579807        19.6505582111550     
**************************************************
     Configuration num.    703
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.149746224320963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80859703581035      -2.865621681668958E-002 -0.186196045963558     
  4.749716950707381E-002   7.62872780157366       0.120541812203376     
 -4.233474909682230E-002 -4.610983325084814E-002   8.14857145610522     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.25422729448105        1.40369407466344        2.49776643581741     
   1.10536047638175        1.25396021107104        2.69020359990956     
   5.23339371944728        5.05664150997702        2.22641408509169     
   5.14689847680531        1.01799641572183        6.60355172729416     
   1.47586888106574        4.93858090383776        2.58982365803999     
   1.30883193342508        1.44077901351312        6.49668955506965     
   5.26296753392413        4.96965677587608        6.47359058245931     
   1.51694699592509        5.16347816507239        6.66954215276478     
   7.10472676369251        3.18439752904742        4.45133401434817     
   3.20919310208571        3.07175526076290        4.59528004066322     
   6.95835017877126        7.04877413454999        4.46814581038094     
   3.23644040535890        6.88691058831457        4.47809642886490     
   7.27768297931961        3.15678477437103       0.267838503303420     
   3.05198342183806        3.20422712526812       0.468552218334842     
   7.22159359739235        7.09176825723478       0.325228300577599     
   3.20332731337412        7.08685457953978       0.691188969903459     
   6.98245624250801        2.99183474448941        2.00242470696817     
   7.21013314420896        1.22521521513022        4.55999388750397     
   5.27707091753786        2.76863436012447        4.66779586328875     
   3.43484492006151        3.21825549721421        2.37115470472587     
   3.09010757664349        1.27675286844291        4.64573722377903     
   1.17042815189104        3.02443303867945        4.29960516999907     
   7.20742168791971        7.33071294818579        2.55823789715532     
   6.81676147432505        5.00872395826079        4.26646542098267     
   5.09199597080950        7.14780298146975        4.72735953427292     
   3.09428866258620        7.01844743443427        2.55786115372126     
   3.37446844016902        5.13859832729350        4.45574571745741     
   1.36607604168245        6.75343079369481        4.61494987705735     
   7.54964743968003        3.34560084022503        6.32118832392933     
   7.05129482998747        1.43055671210700      -9.931889768343530E-003
   5.29393167268684        3.53410878312525       0.139628559563496     
   2.95807740177926        3.33530438870018        6.54628596390859     
   3.81087004254208        1.46542995870702       0.454331772052081     
   1.23046417297627        2.90468149853582        1.12977346682829     
   6.84513800432463        6.83825344601493        6.69404854904588     
   7.67967945962893        5.20598261515157       0.325836539792939     
   5.16449191199388        6.86062427633861       0.941902701080662     
   3.42400941204976        6.76231316708824        6.72675005170516     
   2.79385521642474        5.01641655109505       0.577776223116051     
   1.41625590509260       0.167447952950555       0.258019448614298     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.215867200517     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.811244312341578      -0.565344946376247      -0.513021327871281     
  0.979904184725736      -0.935223195113003      -2.636113825235619E-002
  0.187730371695239      -0.700813216253142       0.458925689561780     
 -0.777790587901471       0.958282368955813      -0.628432264292480     
 -0.837617993468126       2.789843735136798E-002  0.297808232985941     
 -0.464227577888522      -0.419097367392218      -2.062712886148161E-002
  6.040636512773596E-002 -0.373953062292120      -0.453294444267015     
  -1.24187577959043       0.946514224466254      -0.222345926974823     
  0.778334179959916      -0.303943727976452      -0.307819901940832     
  0.281130431383628        1.77649644303723       -1.08213066917840     
   1.19265329889196       -1.63452680434960       0.402397391904435     
  3.064280411492611E-002   2.37725779026227        1.41417978165758     
 -0.763413275795348        1.85097467206519       -1.95913194164084     
   1.59623635080517       -1.35968477009358       0.925007623093995     
  0.650966890350738       0.188479843795038        1.85771234917625     
  0.400145163053547       0.514001289044656       -1.29651631015325     
  -1.41559420303408       0.279621289031966        4.46826256914465     
  0.708925054129125       0.171997330046003       0.177608913752558     
  -1.75693107128609       0.639428253658204       0.554436533463645     
  0.455858277680962       0.243653993998781        1.64437132397711     
 -0.289361515347706       -1.07634528818400      -7.178365792569615E-002
   1.25303619482215        1.39149835364493      -5.389753767060036E-002
 -0.366205004056408      -0.388278365392804      -0.929068226653539     
 -5.907817207202275E-002  0.960390636742388      -0.482402696531275     
  0.942518885861043       7.958224117975536E-002 -0.719901861946670     
 -0.287939673312618       0.132866326617375       8.458382355728342E-002
  0.381074448225993       -3.19949189776227      -0.255330143472085     
  -1.56179540985594       9.697001045285805E-002  0.500963384377922     
  6.772850472511302E-002  0.139386926287870        1.00460695944125     
 -0.522997313619091       -2.39816086043687       9.303644631866790E-003
 -0.378132586481182        1.19894819004045      -0.349212157201826     
 -7.209989625602523E-002 -0.768140029823645      -4.613576798056086E-002
 -0.757747299957253       -1.17838106842556      -0.402567822809643     
   1.88982651079746       0.785878806404550       -1.93622114679986     
 -5.460317741904319E-002  3.857479621377686E-002  -2.01928969255468     
 -0.144505559353336      -0.166871997797872        1.02647356811975     
  0.757386332944964       1.629529271334478E-002  -1.57132888959515     
  3.179107833240422E-002  0.275263725898978       0.390227080064442     
  0.327259929802836        1.90232768706193       0.129383341555592     
 -0.400284562144974       -1.53465144969530       6.634592287903555E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.80937221001468        22.1311160615505       -31.6989148819344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.52487849737069       -13.6471664654807        17.2021034899647     
**************************************************
     Configuration num.    704
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.149746224320963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82945043901097       0.231970662288821       5.955510482579758E-002
  4.937409634338473E-002   7.89354817623484       8.051204250561653E-002
 -4.221141343276703E-002 -4.597549947017936E-002   8.12483186877400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51233819397859        1.87842325715004        2.70204206719173     
   1.25273013631008        1.62598759564739        2.46201902635369     
   5.73909649783734        5.95838299499450        2.58001729973972     
   5.39319331589042        1.39721146342140        6.70416461582370     
   1.72293469800219        5.44951288417155        2.75364818803660     
   1.54373658653360        1.30253299680872        6.48898078382933     
   5.55748924098389        5.48501705636800        6.51865404787359     
   1.51282059350833        5.46461953022638        6.64188025630039     
   7.36438304946465        3.81371706526587        4.52913242047915     
   3.46351838152266        3.65433828701134        4.69873560238117     
   7.30673908764860        7.87852767442476        4.84432222444385     
   3.47483748430241        7.64259413291689        4.48924336307600     
   7.40580634484343        3.81771479298686       0.492024241643445     
   3.42959556744829        3.74934831194823       0.497522038234188     
   7.59971794503895        7.76389150721268       0.646632680683600     
   3.55733899130081        7.71389029950173       0.611967742991406     
   7.66980561106962        4.26999608020826        2.59570751050733     
   7.19693112185752        1.74204562159630        4.10375026735052     
   5.50704992275397        4.05320205174502        4.48571065205322     
   3.04710929687849        3.54442930146101        2.88637510167654     
   3.77622423625066        1.66063912645270        4.79405220523191     
   1.53966471704124        3.52040942121882        4.56884200275625     
   7.36526114132063        7.23490447441631        2.65081413824682     
   7.55189221339140        5.93670415575582        4.96793573872112     
   5.43597270523172        7.43779266213836        4.94114860005689     
   3.76107034063629        7.82473823964735        2.64423572973625     
   3.46332311334925        5.71443938556240        4.60045243023718     
   1.47909861847568       9.259696617905978E-002   4.52885746910814     
   7.22969340983053        3.60693987796522        6.56339578068109     
   7.06729715344287        1.73530350384719        1.18574260902320     
   5.50584113561602        3.74052782764910       0.870759491071411     
   3.57538257941967        3.77288894038009        6.53387935719729     
   3.59593499970924        1.77304547843100       0.512792341521597     
   1.44931357622094        3.57177550681814        8.06137130164045     
   7.57430822457665       0.233569447106733        6.63569655786947     
   7.66274133019140        5.90020283981800       0.190061097674456     
   5.48931518717055        7.41478196182248       0.201459888922574     
   3.13364088130160        7.36950787413154        6.57448155777262     
   3.23012914176143        5.67534911965549       0.659062228464012     
   1.52287231614835       6.922359947063968E-002  0.726575074392368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.908020744268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.04397273157482       0.796705259533229      -0.101097389372511     
   1.78115871329052       0.603308978094941        1.25731989421113     
  -2.04057579305542       -1.81268133076710       0.124115859425611     
 -0.962551015341588       0.739911043997762       8.505387038314438E-002
 -0.209172803298451       0.627511465126176       0.306832090624243     
   1.38580080917030        2.35484553399082       0.138051879762775     
 -0.618447822769473       0.183893923437541      -8.077561253729748E-004
  0.734157678737468      -0.219459415843869      -0.872635385911311     
   1.54466293899780       0.492607613392599       0.960362106142608     
  0.401900100036983       0.282646511598745      -0.520340009714101     
   1.17364794695598       -2.48473497105436       -1.74531155830488     
  0.196668422590383       7.516890473209492E-002   2.33270805382331     
  0.167871398442980       0.326304745645576       0.323084415552267     
  0.657085992833510      -0.709831414322981      -0.420001883866212     
  -1.94477199708240       -1.00353137652713       0.279641498248416     
 -0.493627272637704      -0.865188793804602       6.962152946611211E-002
 -0.314214034387988      -0.969132050899822      -0.740463715955172     
  0.455818228814769        1.37063401219104        1.05981246992102     
 -0.221347438590549      -0.502947762131346      -0.589678224356637     
   1.24417001925746      -0.457240684693945       -3.53476237598274     
  0.362820584720074       0.265337271678899       0.451206518760989     
  -2.04341496976773      -0.165405625487662        1.52993086015677     
   1.38608981112075        1.99905554819130      -0.228998552526436     
  0.394771794436200      -0.485227692386747       0.371415795154353     
  0.480813934417107       0.704583915951664       7.877251128152263E-002
  0.337339147350043      -0.438167352963361       -1.16921468341264     
 -0.934320728796123      -0.426105938294657      -0.915651730456740     
 -0.154790760965285      -0.389555253500820       -1.66258270884876     
 -0.934693543367168      -0.757507015225956       0.304309942067226     
   1.98434651971942      -2.154668100989802E-002  -2.30235848219070     
 -0.367390343049724        1.04497681868044      -0.192212006214741     
  0.815179984456942      -3.166421109282067E-002   1.79615148629143     
  0.309626284332563       5.230870557799329E-002 -0.921373996325971     
 -4.574954699852026E-002 -0.974956756394178        1.59517773903787     
  -1.06056995278164       0.151293665054056       0.812897585863435     
 -0.425367692741906      -0.207427212421221       4.937570681502184E-002
  4.449576357561295E-002  0.525772239792514       0.430470407349110     
  0.550739329758073       0.725537035267837        1.30119470028958     
  0.222339018413845      -0.187965231006424       0.454690493861942     
  0.196908001105810      -0.209621800367226      -0.183287393027383     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.5521967823086       -61.2810895782409       -56.3425660346635     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1779666097662      -0.717781838443719      -0.211080346101236     
**************************************************
     Configuration num.    705
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.149746224320963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89256857373043      -0.277604848931705       1.531495094550957E-002
  4.921427977721649E-002   7.84234986713789       4.889701599771239E-002
 -4.124118440126823E-002 -4.491875294843307E-002   7.93808266721859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77789117561632        1.26885133289249        2.66529278818421     
   1.86050038205988        1.50392106013516        2.82548429267660     
   5.44633057030367        5.39539851211670        3.09476517395202     
   5.47692494153754        1.61548566947674        6.58970702280887     
   1.59343979340749        5.56755507388734        2.68041198950748     
   1.58614447546705        1.31704285952018        6.73747475226503     
   5.68559702773516        5.24526212607346        6.61498067993531     
   1.59729653828475        5.40410754254176        6.39726942839360     
   7.50333634394421        3.17785920457271        4.58962309533258     
   3.50383602318288        3.44475297569875        4.53475905592315     
   7.56134325186060        7.18851636509858        4.59957417425267     
   3.69594038150945        7.50553055277871        4.72989831574662     
   7.57720640070753        3.22975069139880       0.726117209632900     
   3.64093834148299        3.42398030415984       0.556590634784895     
   7.48969800090862        7.10265986233384       0.722261593511026     
   3.68582922975745        7.35956141877728       0.874431323676204     
   7.78290815805041        2.67099377146493        2.58709507711905     
   7.33961386572783        1.15099530681791        4.90872039644428     
   5.60637503151380        3.39658700188655        4.62155061940844     
   3.37154528324245        3.83386391184110        2.70631323482454     
   3.89416087646631        1.46373906245532        4.28829235678393     
   1.60506805520788        3.29095922285956        4.80889695812333     
   7.54189504561473        7.32249510982564        2.67138139298270     
   7.79551800290591        5.16465443849821        4.58283620597317     
   5.61112938994085        7.07329856378585        4.99178622374029     
   3.60154145655570        7.03426541741485        2.88575566479664     
   3.45869633030693        5.40516757781799        4.88758324207831     
   1.63823823361764        7.56654196769228        4.67727421732089     
   7.63809335413110        3.90340285079172        6.62593765232461     
   7.46946781019352        1.48419731715188       0.102265263002941     
   5.66281131711700        3.51686728407182       0.731784048077920     
   3.72137436475061        3.48521521390927        6.73455770048774     
   3.89689640166158        1.35956674301642        1.11735426053762     
   1.72538445577631        3.30527242847788       0.672712119658720     
  4.203571921743839E-002   6.90262218559645        7.02010300897477     
   7.58840025237326        5.11469041101480        1.35573908500608     
   5.52518367225332        7.06224579948350       0.449428063212918     
   3.61967799821882       4.300264022724042E-002   6.64185433333046     
   3.48622135656325        5.37482789817670       0.472443748275144     
   1.56836915418751      -5.719957486696628E-004   1.18179007398461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.951571255158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.225033870893033       0.912635192291280      -0.465113063575639     
 -0.621556845130105       0.663164612403661      -0.908376573198327     
  3.584891525101079E-002 -0.448426825174874       -1.78885938467600     
  0.256560497350425      -0.872661157478180       0.474564826510938     
  0.208768481151158      -0.247715055857490      -0.538564586554882     
 -0.634466724912788       0.840238783119101       0.557493641763214     
 -0.833198342394191       8.318681931156482E-002   1.61891136971839     
   2.05162022954256       -1.08359194040474       0.875912159379381     
   1.77821778124540       0.466637805855766       0.737681244191678     
  0.728211321805930       3.742067370309418E-002   1.50906577780070     
  0.691496197437439      -0.601177484361519       0.451949033764596     
 -0.677745977568559       -1.95441776345791        1.12792825876578     
  0.931361229560012        2.17887328460871      -0.363615908546546     
 -1.516350216359083E-003   1.13142839676959        3.76432366366246     
  0.167438336025400       0.204395066864225        2.40902938390869     
 -0.568699642655736      -0.888571927115444       -1.10177207840465     
 -0.911116072732372      -0.284889254314874        1.47112223943837     
  8.745187721325069E-003   1.17530035409375       0.446006402309505     
 -0.270079553273605       0.709551232424050      -0.449698721589544     
  0.641941524472371      -0.625607249028273       0.158990896221650     
  0.124417591744244       0.991069630889348       0.120335518558600     
 -0.260667510873725      -0.440716030564679      -0.232711051298015     
  -1.58322269571300       0.536445528549878        1.21593432426914     
 -0.941619287454720       0.795221856813420       -1.40246484838590     
  0.132989078670407      -7.927648566327726E-002 -0.927502375634129     
   1.23934514864632      -3.127724033051404E-002  -1.29766625238430     
  0.586745540940144       0.349426436780372       5.267056866293546E-004
  0.269649266373847       0.374174845465486       5.255666859952091E-002
  -1.76931423025903       -2.29804016958234       0.522466236026452     
 -0.802995738897682       -1.89002381724122      -0.458658167666026     
 -0.824748246222046      -0.619709283695149      -0.323118344268723     
  0.547543019641389       -1.87447017087378       -3.15631446708415     
  9.727546581899343E-002   1.21895250866645      -0.219088829571949     
 -0.616804968649429      -0.625496645505519      -0.538675738091061     
 -0.635475009451857        1.42802658557218       -2.29448940015058     
  0.259993295601085       0.543453983041943      -0.310556279327457     
   1.72658387181335       0.366819613662918       0.888041985098530     
 -0.959790258793805      -6.324644212750856E-002 -2.091825400373388E-002
 -0.451934932210587        1.39501124179018       0.284803464371089     
  0.651378321805685       -1.48696638160327       -1.90123440535087     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.6794011497075       -15.8955080193934       -11.0429634920178     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.7800718525751        8.16372494485870      -0.204331490834316     
**************************************************
     Configuration num.    706
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.149746224320963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84418117041574      -9.148495091485702E-002  7.024324779806285E-002
  4.903784893236005E-002   7.83469235803172       7.373005412888065E-002
 -4.078063921140418E-002 -4.441713991512208E-002   7.84943715805997     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82288932177627        1.63971001332335        3.09330822866884     
   1.84981929198050        1.68084614378807        2.77369644558774     
   5.89053023335264        5.67339411508986        2.92760176244633     
   5.76045605291648        1.41214723501729        7.15022301473549     
   1.72940098861969        5.56468049454863        3.08932858215888     
   2.14536260613786        1.62201861571973        6.80538084203336     
   6.03839628495001        5.39992187206719        6.65963969105644     
   1.93684749850484        5.72456445584370        7.16760392229388     
  1.937981176211530E-002   3.43575111304562        4.81379996128883     
   3.95963561440698        3.60236805324100        5.01986666286927     
   7.77426761891209        7.38054548091337        4.90110373331114     
   3.87212032197270        7.47726838917780        4.87061080151270     
  3.143891365379467E-002   3.51023756810415       0.601093860524769     
   4.00365026658678        3.51660746886334       0.997645763488219     
   7.79057311648978        7.51689333813492       0.939715754942251     
   3.79841754238785        7.55233043773087        1.01475137842436     
   7.49036744472810        3.15314069004101        2.96360910769579     
   7.78871377075719        1.41920111204414        5.26373670501482     
   5.85186349385758        3.37880875274744        5.32265605666718     
   4.52742466278278        3.36077709440290        2.85640949296845     
   3.51857326934913        1.69467409252241        4.78318474339116     
   2.07296428163349        3.67175195597019        4.29034679954367     
  0.281166121309859        7.75926569122042        2.89376154044100     
   7.65902370504781        5.40878201772373        4.63005736281850     
   5.79747246887743        7.36271378470527        4.62571439546467     
   3.54832580686278        7.68519693792736        2.79678409142071     
   4.00823434749359        5.57207287744769        4.88073921571876     
   1.97359783156899        7.15000818765583        5.24412165521967     
  0.107904396423363        4.06705107007147        6.74669648460117     
  7.296836471258131E-002   1.69150850045303       0.550785705773502     
   5.88358005031559        3.35418326685553       0.464190336897494     
   3.17593467377079        3.72639491944390        7.04240577116036     
   3.77350437824664        1.64870579938527       0.886252692766611     
   1.99828930053681        3.71886634350776        1.02241013813656     
   7.55345139717471        7.21306013301175        6.87041288884348     
  4.868466171551249E-002   5.60869243351644       0.879246308302381     
   5.88980917170943        7.45015992654683        1.49675046906855     
   3.96616739476486        7.66395564269435        6.91195316664016     
   4.00764389120359        5.46337687687578        1.00537193406282     
   1.89447097422836       0.114195064444826       0.555429850747115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.370367954158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.369892640816630       -1.10629358991010       7.267808110543915E-002
  0.753792170494095       0.743517630315051      -0.144084925060993     
 -0.993910409515428       -1.53643482699206      -0.596680998793696     
  0.855081372974559      -0.399753860496420       -1.57209239299218     
   1.16612695545239      -2.915173083878810E-002 -0.820026878596810     
  -1.10890366935713       0.753847544604597       -1.06754974528228     
 -0.930022134800445      -0.261611498424636        1.04626150738090     
  0.536199180465487      -0.733679000611147      -0.405365957676186     
 -0.684752269683136       0.703475154201786       0.500327204369484     
  -1.54858183863722       7.001450754841472E-002  -1.22004796484559     
   1.03371388375307       0.943916756856789        1.15615210367650     
  -1.13299874527698       0.674374148573622       0.358946867883724     
  8.831634766477557E-002   1.73376960168907        2.54745249807544     
  -1.62559466858416        1.83807492614006      -0.766678508646502     
  0.949104923317879      -0.415761012950130       0.598886265410950     
   1.62253845251711      -0.679023292839646      -0.591328089297094     
   1.17979938479775       0.673066361300075      -0.172804916476577     
  0.515734963360320       0.824620561425049      -0.762548110276090     
 -0.315513994651571      -0.532748214257435       0.264926684039692     
 -0.560203611314086        1.54269478061079       0.892545240117916     
   1.06858018993252       -1.14756934206719       0.438433944577214     
  -1.47387370898319      -7.813290369673945E-002  0.666572375055033     
  2.383143362244614E-002 -0.531362777939186      -7.176774767040130E-002
  0.158893288279936       0.187891338871680      -0.287600181890355     
  0.283423542406671       0.927150859183857       0.187960885246280     
 -0.312847765277173       -1.13338464617042        2.35334776556374     
  0.717929595938905       -1.46209120873054      -0.239292648793258     
 -0.959381683230447       0.697761508983168       -1.13059164955207     
   1.09048959001984      -0.847440077033382       -2.08425589245096     
 -0.678349121827706      -0.525833447763784       0.136894631129868     
  0.260506623270612       0.828826289529771       0.392234455905269     
   2.48511348829144      -0.627789686137433       -3.28496173904610     
  0.750886055302246       6.176843485306548E-002 -0.127687240857243     
  -1.82744944455281      -0.687040110592132        2.31491616824221     
 -0.715062938168749      -0.249553795294934      -3.267569670050206E-002
 -0.388988740501788       0.424610224103040        1.55661724447183     
 -0.318866055657624        1.20629313364018       -1.39656136229023     
   1.01093667886923      -0.727280722868490      -0.508916247905342     
  0.161789801284013        1.21342247837547       0.605012751999137     
 -0.770647306074594       -2.34017679416645        1.18563758708054     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2497332278034        10.2874656709735        5.57943606660457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.02248704324950       -5.54747218944652       -5.62640528524662     
**************************************************
     Configuration num.    707
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.234695207689334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93161923787557      -0.256791312351033       4.313507021623988E-002
  4.972894524730292E-002   7.95436391961767       8.608483878957782E-002
 -4.015650138159815E-002 -4.373734632068507E-002   7.72930341892340     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08389868853314        1.29615815874411        2.64282130228557     
   1.85286651424642        1.81645151985216        3.28724311624247     
   6.13296005936748        5.30670001578532        3.00134821033772     
   5.69277043111261        1.52674446235104        6.66287207045064     
   2.13118405542446        5.70518019571623        2.73758920497040     
   1.93675578162569        1.76083057632851        7.01733433202070     
   5.69591821767738        5.78941775971053        6.58201821275892     
   1.77768626852169        5.85700199161206        6.67784017795087     
   7.76057574552994        3.47548603620019        5.24316401281721     
   3.72759376102738        3.67667129486950        4.71070728508325     
   7.81418777245609        7.36877908138353        4.83131313610648     
   3.94238835679050        7.61711305952566        4.61982805517495     
   7.90799424149117        3.43088009696875       0.939660480627623     
   3.90274297527823        3.74503268429105       0.824722842515134     
  4.517470943503634E-002   7.62640006399294       0.906023620322168     
   3.99605839627522        7.78810205506505       0.792221999656219     
   7.69793192821460        3.37548132373789        2.75204821076446     
  0.137739385612023        1.72298352128277        4.89770963818888     
   5.93385064642524        3.30146165224415        4.90585643403494     
   4.14598676343303        3.38919366529711        2.88291592456359     
   3.73865679499676        1.71476385335614        4.98757115134450     
   1.99313810442165        4.08703721889383        4.62458114915240     
  0.177689790822086        7.53853986314567        2.77500085145345     
   7.65829822717936        5.23024082663588        4.81773609891394     
   5.85384374254464        7.57155764547240        4.36879091779834     
   3.61119076426792      -6.467442744151373E-002   2.64409735152424     
   4.41440627645924        5.52927456958508        4.29003051593952     
   1.84932286613912        7.43056948943692        4.78889901312514     
  0.430261334030941        3.83845014983152        6.80180042414413     
   7.62337409719923        1.38196409599645       0.761393279686503     
   5.91780084394213        3.76274677685492       0.388745456649698     
   3.52124088438184        3.93769329075592        6.70048199365723     
   4.00836154292199        1.70493516393000       0.601252357786293     
   2.02133883923877        3.39698313846850        1.34680256949912     
   7.77724868775570        7.23944780375089        6.73029325700578     
  0.297576851493046        5.68405293375276       0.931833676566148     
   6.01859258941815        7.49506374102468       0.896267636937396     
   4.02283173309591        7.45108930638786        6.55796339205096     
   3.67996335642102        5.70560632759367       0.761429009090217     
   1.93836738334729        7.62464003262607       0.836615150701973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.309326525559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.701496135425120        1.26154826381041       0.163470797687905     
  0.706223056272104      -0.326213664578353       -1.25384499884489     
  0.785911145382107      -0.762412355558791       -1.93990360118453     
  0.723374712156536        1.28535700280112      -0.605728270597266     
 -0.746193026658425       0.243062615899700      -0.448511970863204     
 -0.584069932909737       0.519310613807350      -0.378702415640443     
 -5.580217761222277E-002  -1.84401817787527       0.932285051752960     
  0.860988895011508      -0.663810891641517       0.357847888866436     
  0.115170483600997       -1.72484675868977       -3.67184269711027     
   3.24176729285199      -0.442835785717241       0.546577871805316     
   1.18172770247795       4.980195157012791E-002 -0.628256819788190     
 -0.694203390917834       2.946927258987415E-002 -0.338182525034592     
  4.120444921079677E-002  0.800823154182325      -0.322929276164670     
  0.750253693114024      -0.331713182210922       0.984880958853929     
 -0.359600685015040       0.231496427110604      -0.520959982981228     
 -0.804174225195803       -2.94602229438545        1.45762901789879     
 -0.588173473887845      -0.880817032996404       0.868833078442743     
 -0.259643740358260      -0.169912994311814       0.192884919743862     
 -0.503920382096162      -0.270406274438723       0.974874398301529     
  1.492166087300453E-002  5.998000994464847E-002 -0.768041305210964     
  -1.17298580757038       -1.10070845861871       0.471594804417967     
  -1.52684388485717       3.537786543876653E-002  -1.03215815441151     
 -0.687460273381072       0.881437372361564        1.37555990583888     
 -0.488303478768458        2.72940844277922       0.190091768062400     
  0.942091507487751       0.637989849110495       0.911928629421955     
  0.528833204484895       0.184368462787950       0.585054153462388     
  -2.44873134196835        1.43708994692952        1.76381939495824     
  0.844675115124587      -9.495254741952613E-002  0.194637548668162     
  0.805246277768374      -0.797571814166339        1.83948614510236     
  0.560439147135727        1.26337182188804      -0.215104676483771     
 -0.234686723849937      -4.542002144440346E-002  0.261444685595751     
  6.671844444750170E-002 -0.379259712477856       -1.20710613837234     
  0.521528226540261       0.457364283492772      -0.435197268187229     
 -0.565369677004526       0.105350676595746      -0.592384037468767     
 -0.646972427028105       0.218623387020577      -0.488924832279229     
 -0.122741204737177      -0.724915663412965       0.239306945693148     
  -1.55095789951236      -0.622471403613171       0.382023832145304     
  0.272776675022771       0.423833656145651       9.835625209286125E-002
  0.537736095514172      -0.133582209218045        1.10222548467101     
   1.23426142244751        1.39297259061752       -1.05466228152565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8307417318756       -38.6162833328084       0.221814899562991     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.1897200469925       0.619705724321274        3.97665497114691     
**************************************************
     Configuration num.    708
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.234695207689334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94816277881765      -0.319922522237533       3.848477336645582E-002
  4.935511669046493E-002   7.91622271991216       0.111909828707396     
 -4.003073945083933E-002 -4.360036991760231E-002   7.70509682502347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03265985818324        1.28031707234537        2.61039657312064     
   1.92541509880876        1.75795475687585        3.23486177809096     
   6.19827645500200        5.24343277663759        2.95998590745914     
   5.65816194387562        1.48670819266865        6.53771950822497     
   2.12629299273464        5.64379948031008        2.74723673627572     
   1.95716519892890        1.75533800962322        6.93317210484365     
   5.63570469141520        5.75326807022052        6.56836700380213     
   1.76614560229033        5.82661857519665        6.62852506680629     
   7.74777979646174        3.40070866919140        5.20948907535600     
   3.80617539618108        3.56270466467671        4.83337811024983     
  3.718331591405555E-002   7.56019124672534        4.85046623557085     
   4.00540411931906        7.55847708503600        4.61503543845657     
   7.87283993932667        3.33359301110973       0.861326468477547     
   3.96952583560533        3.66551767156176       0.832938311237031     
   7.95401766553514        7.35345006993296        1.01681614631793     
   3.95450444279333        7.67567839536606       0.893365593990590     
   7.67936566266064        3.20879707351815        2.83373990030925     
  0.164869044307687        1.59684973966231        4.96850129124382     
   5.90147110656648        3.36195924468791        4.99191550930011     
   4.10240537734678        3.26389130620157        2.83282899656043     
   3.62346642262094        1.53463557616917        5.02889753594297     
   1.84920989574524        3.98769085150016        4.65692718643140     
  8.449391160879564E-002   7.50190597117494        2.93666652776476     
   7.81253493606971        5.31016993638287        4.77394908130342     
   6.07232019754950        7.51397854044726        4.53860162110781     
   3.77120522769166       5.443914315729206E-002   2.77539998392634     
   4.30430509729271        5.47858835039332        4.56998784617156     
   1.97208588253938        7.18542020323373        4.80513792206650     
  0.514296426918108        3.73555915280830        6.88474876328638     
   7.87584304444110        1.30969615954086       0.775722554366693     
   6.06025408506449        3.79776182367677       0.272523937712429     
   3.37023394615546        3.91262383172849        6.78725548523563     
   4.02194181894338        1.67510991963649       0.623108850814410     
   1.94537815769604        3.32098962400203        1.35568589330959     
   7.84844387289711        7.23332516580057        6.79103718400779     
  0.260430902910583        5.63144674122414       0.969741139328964     
   5.82084481675577        7.48008879574921        1.00283264741234     
   3.91279218566449        7.36700515527259        6.59950555587215     
   3.79499443587380        5.60900828258178        1.17479359460795     
   2.02290408745244      -6.933884122069003E-002  0.632186698374711     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.149997434186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.109956943275225       0.796631592294370       0.308220324838446     
 -0.578938249559863       0.349458897075287       -1.62696571383611     
 -0.105265984076518      -0.200259023274157      -0.470917376717339     
  0.879047607095097       0.249481640498503       0.168204049736986     
  -1.19939202399425      -0.698768491312362       0.495921380622610     
 -0.868842640371275       0.253168680524881      -6.926305657630066E-002
  0.762205927300951      -0.780903825096602       0.785303960604136     
  0.528045762705470      -0.849022696621649       0.991226432573327     
   2.22270388095384      -0.443562665752218       -2.28135911057206     
  0.440937294136415       0.630619784520373      -0.550626312593265     
  4.065724314901984E-002  0.873684765179528      -0.200902372902948     
 -0.672831794166868       -1.24195048362356        2.02446406232863     
  0.887528315707056       0.667308466532974        2.33087556942817     
 -0.810707889023829      -0.418274867225040        1.54440434445230     
  0.470162258509284      -0.512859068385207      -0.662344595756653     
 -0.473287568336369       -1.04460311805917       0.782376404017534     
  -1.22467589465351      -0.111381332833771      -5.431537065046164E-002
  5.484164813549613E-002   1.21747694600904      -0.138493401934071     
 -0.951438112794385      -0.281912841583294       0.649228360924532     
  0.885203558892782       0.109268419714036       0.583598444703229     
 -7.748356999574134E-002   1.03176760047547       0.227726859847630     
   1.01715185700028      -0.829224953679360      -0.816606203081198     
  0.288185299836906       0.807350014367112       -1.24429618101236     
  -1.33711256493651      -0.840604106963097       0.697380782039759     
  -1.55060300152860       0.491095579565961       0.619003263732217     
 -0.122651072481640      -4.065286776751538E-002  -1.31575933691861     
 -0.278877224713956       0.660230899094039      -0.497256007522321     
  0.501240561462473       0.965078752329318      -0.705771230221519     
 -0.182452535782966      -6.265218487642049E-002  -2.01253655021157     
  -1.06265338056927       0.745697602880239       0.282021032615107     
  -1.49289007504856      -0.600670144254121       0.738566564453575     
   1.26351319910604      -0.222950486543376       -1.10341397238234     
   1.11538199300616       0.382767383579716      -0.837996099625094     
  0.292784849309545       0.424604697537532      -0.211251293078696     
 -0.883519805075772      -0.528785176295992       6.842207673744932E-002
 -5.078709598938059E-002  0.490339914942130       0.696364825013475     
   1.39461579434742      -0.439929958989744      -2.836107278050040E-002
  0.897488788832565      -0.151726338150026       0.438612095571175     
  0.582031017473394       4.375067805861755E-002 -0.376199046307395     
 -0.721905951218874      -0.887624903107897       0.777620961483209     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.5080312007431       -35.3813026706998        3.43572998315310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8548597395475       -8.46879453310828        2.72089556288206     
**************************************************
     Configuration num.    709
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.234695207689334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70226166635326       8.542593843155869E-003  0.106062017392384     
  4.861123980104621E-002   7.71966766397044       1.579547589102085E-002
 -4.232118302592693E-002 -4.609505746347069E-002   8.14596026547763     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84684662088097        2.09945643488488        1.73407685118214     
   3.12284216006319        2.28842138062460        1.85278260076139     
   6.93616628286021        5.84487124839394        2.06739417915032     
   6.57410669664406        2.01281155602102        6.06900944398604     
   3.29944284032064        6.35096798351421        1.68784907124180     
   2.56924502218601        2.22372740309256        5.76656791729171     
   6.88817239642752        5.93964008472074        5.94233784641385     
   3.01476863900960        6.19223178737156        5.80139962797829     
   1.03445782280291        4.11770386363918        3.92719899207190     
   4.93139027008713        4.08342944562503        4.00874490675351     
   1.01973097677295       0.294933980997411        3.93269691978539     
   4.99111512570160       0.295359592817675        3.87551095887384     
   1.07293521655276        4.02248192566349        7.76475346420380     
   4.68898251301152        4.02942453434504        7.82129071453317     
   1.17434479153996       0.174813959440222        7.89776987690494     
   4.86195601276906       0.262899447765235        7.93255569523066     
  0.832104859566141        3.72462657015863        1.86925037882669     
  0.981251214331202        2.18448092506127        4.03722826423624     
   6.77207824985968        4.23918646262646        4.07812423470442     
   5.08267319754470        3.98740065323470        1.81169708088781     
   5.24510067954786        2.17569339900305        4.16435483830042     
   2.93544022430032        3.83811545384105        3.76748166535766     
   1.43161023392351       0.377249635273740        1.96425525934065     
   1.27473398283239        6.05932944395910        3.98817756394590     
   6.76296911724141       7.306732181070966E-002   3.73051596135279     
   4.67378172682202       0.635505058003238        1.72890538716190     
   4.71892661538451        5.98214777425226        3.76759320033455     
   3.11868113197927       0.611756364009508        3.94648018043336     
   1.39527728668215        4.45331445066969        5.88927644639887     
  0.879525297098791        2.06354129500728        7.58039282419231     
   6.63317326519332        3.93102512187425        7.70400772191915     
   4.79167582814934        4.15969728354713        6.06098625858117     
   4.43932122823865        2.05644595673220        7.41922784774206     
   2.95207443814859        4.38060796483119        8.17388543680593     
  0.663719511795622       0.290878170900902        5.87306900218826     
  0.829204782421372        5.94788868136276        8.06399271961243     
   7.10681398252915       0.623520394286262       0.364467650439601     
   5.21906355981801      -1.440792150774435E-002   5.99837412300765     
   5.24285432083572        6.21452970490267       0.183143328925479     
   2.95647886147741       4.802991403891879E-002   7.61872587639226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.969336043243     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.251814366970028        2.18053890322244        2.65756990618654     
  -1.53654217199080        1.10882240213705       0.652520577067563     
  0.151136458198771      -3.101348298827124E-002  -1.05262300291110     
  0.174190855844970       0.776605529669933       8.158671627668451E-002
 -0.837811488134575      -0.948314335823516       0.735630754640557     
   1.93301740920500      -0.495393948659449      -0.173687979215233     
 -0.227907096913889      -0.107383755271513        1.08477538971658     
  0.565890452356673      -0.499418369356292      -0.771686003661938     
  0.290391730335472      -0.629640033349918       -1.19334903912447     
  -1.13727834512393      -0.591420849251056       -1.12660630314256     
  0.456192393109624      -0.181462888500154       -1.28306535746087     
  -1.21976104732055       7.237930559134799E-002  0.513750017201639     
  -1.36640939531417       0.757442156489750        1.64901284171738     
   2.41309432953942       0.274382765501567        2.67918627739445     
  -2.88648431946682      -0.204588858654463        1.12080033266201     
  0.718385745219972       0.258686557748493      -0.118098276721257     
  0.320327079372234        1.31958371926606      -0.427059349895031     
  -1.17128519050887      -3.053746892874781E-002  0.346337699725769     
   1.28444765143860        1.09023992086490       0.476366078820263     
 -0.167115153831187      -0.267606806755430       0.230477482199972     
 -0.799786756163286       7.429434043120575E-002 -0.460905815870700     
   1.17155261763086       9.061164078769510E-002  0.172083656918177     
  0.354627170325965      -0.322096738429236       -1.10925102522506     
 -0.142309172750145       0.549398167805791      -0.553993022385771     
   1.89409252368318      -0.778471801901574      -0.880944484223328     
  0.236925184338335      -0.644044427014521       0.453398957033097     
 -0.155247213035304       0.946146834650189      -0.170720238084187     
 -0.955670585151766      -0.819508222019188        1.13277113551542     
 -0.792266703476047       -1.20522016157390       0.243750682554232     
   2.14167426747603        2.13878832986649      -0.151027480640564     
   1.40705178985897      -0.362549228160929      -8.485323218112085E-003
 -0.876298407495293        1.87372488108736       -3.34986368432262     
  0.506503735673081       0.902305453937560        1.32788423448934     
  -1.19668606385977      -0.356519172658177       7.804899079947164E-002
  0.852211953407874       -1.42748522556381       0.173644206358575     
  1.220440665870325E-003  0.628704208561534       0.134205046866440     
  -2.14305295429167       -3.26942455580190       -2.32522841559838     
 -2.231250843244513E-002 -0.712085039111445      -0.435855694647956     
 -0.184023379007495      -0.842522914572288      -0.191473342643917     
  0.755602879172268      -0.291022333198764      -0.158091398888180     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   48.7318492618808        27.5665402404648       -12.4991028737403     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4189983504677        15.7194371244362       -5.69858444243081     
**************************************************
     Configuration num.    710
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.234695207689334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78030099756140       0.116759566808556      -9.666323926444600E-002
  5.061383214356683E-002   7.91199003906296      -0.137217467819223     
 -4.108375416680501E-002 -4.474728430745818E-002   7.90778057381234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29948671448563        5.48009699568478       0.462284545904389     
   2.37324738680393        5.60993346346872       0.494993422353592     
   6.01489997394837        1.57409903854258       2.800960101000583E-003
   5.90239000272840        5.60726911619697        4.37085354447515     
   2.21389141208619        1.69234359097702       0.558978215678007     
   2.04462527169166        5.66133661536582        4.40814248189117     
   5.89294559027801        1.42736464936810        4.11087985282368     
   2.05217708596272        1.70937457868361        4.59317236494494     
  0.273868899766246        7.48654007886191        2.32695009978393     
   4.17721986034630        7.47309383649050        2.10586723282849     
  0.167207563816530        3.39270818313464        2.56105260594352     
   4.37327010418946        3.75999808751342        2.44902302739973     
  0.153507794857860        7.44571171301062        6.13176146432796     
   4.03724528772733        7.41105452901784        6.00873808415289     
  0.213874168433918        3.40601754611938        6.39588057365139     
   4.00671957094615        3.60483870988230        6.30870446783898     
   7.62595314654732        7.24923120922810       6.990380643239218E-002
   7.71296084657809        5.56694753871786        2.37685234816317     
   5.95782109928013        7.27605217854515        2.34076420078439     
   4.33295066418203        7.17686103069201       0.144480232987946     
   3.84360862764099        5.59534208352404        2.59574164224487     
   2.26380055292084        7.63098070949835        1.82336188151803     
  0.962135476408597        3.63324635282982       0.374535395723762     
   7.67802243829699        1.49208029201528        2.26817001903922     
   6.12778360516852        3.80501794735475        1.92855958894044     
   3.65935310175852        3.54131132386618       0.291928366570622     
   4.12878947608903        1.56491346230219        2.17296017428634     
   2.02868229545254        3.70224646975506        3.10942883302922     
  0.600431514412411        7.59609807021950        4.31982767953836     
  2.261854762612345E-002   5.41009188526291        5.99069571153692     
   6.07443719029318        7.93445109235142        5.81133667925458     
   3.92509403443653        7.39078525400285        4.08908667885547     
   4.26807415537580        5.39093771620806        5.95038658195275     
   2.22796870814273        7.47077146926242        6.56756357707395     
   7.34940797372976        3.37844375873216        4.22346110023232     
  0.464938039985852        1.56939732952917        6.69046589014436     
   6.07168681115308        3.37571095333002        6.60396086689976     
   4.71678857932276        3.42001099384931        4.28834855173903     
   4.04631699311263        1.70849698388077        6.31711149158807     
   2.09200870661383        3.60476145054235        5.71071918426980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.709930819547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.533910920533130       0.699780384472234       -1.73861202904993     
 -0.630104659927405      -0.145287962098230      -0.683592681412220     
 -0.382093337968790      -0.471674663160214        1.22907926485813     
   1.52390165103396      -0.790478975496801      -0.844176647093713     
  0.459851177562691      -0.542958358154571      -0.491024267884136     
  0.180689478413977      -0.927155081966620      -0.500225794160063     
 -5.609803475686560E-002  0.977301840457303      -0.487666640352494     
  0.514733424008408      -0.500310259108224      -0.972379759249785     
 -0.907137614234144       -1.66468787712978       -1.29393580652353     
  -1.24295838606684       0.479348916421761       0.128039939689522     
  0.719390485227444        1.41676102534781      -0.645967459864404     
  -2.94713239273361       -1.71623027727891      -0.472477473753271     
   1.21674948821853      -0.250787791373628        2.07760904993014     
  0.412913798328513       0.770195854742429        2.40632135012800     
 -0.119566280243944        1.70064974973074       -1.38734336828416     
   1.49288691919132       -1.11967367771235      -0.813263392029747     
   1.10578685011973        1.38917404222431       0.397731769023499     
   2.23163221365552       0.745566371841632       0.469234380886411     
   1.42663503649503       0.448896704485087       0.795754065791603     
  0.867860011154879       0.309289464468707      -6.677254947590115E-002
  0.479689497024602       -1.65084143340902       -1.24051222185606     
  -1.49643279575831      -0.410269844722276       0.777096032516852     
  -1.88934557561039       0.676175066746163       0.621633395497617     
  0.607459674964840        1.09678874337141      -0.534217408380465     
 -0.117535328051275       -1.76294942141049       0.162711472210754     
   1.06732299092777        1.28023146923099       0.710322068864757     
  0.729649364889432        1.06980781479258       0.231716144480543     
 -0.376127473899142       -1.59224444298285       -1.32311882367431     
 -0.133296927492196       0.653901729021004      -0.681853950293975     
 -3.263653772727580E-002  0.285859286580590       9.076730060984733E-002
 -0.606564006207712       -1.30699975236676       0.203857449974666     
 -0.207460515616472        1.70886189126790        1.12674513177574     
  -1.12333757996112        1.74959230545901       0.668017650585997     
 -0.687529391094945      -0.790198104649666      -0.946396477373765     
  0.935453229424416      -0.557806512894139        1.36900042275915     
 -0.532517944839959       -1.20115886581857      -0.555517559887996     
 -0.133772391111806       0.449930728767049        1.02992194726609     
  -1.02222211746839       0.439076146392153      -0.326202640634406     
 -0.855857694228120       -1.57538613592247      -0.234783249370816     
 -5.504964739318294E-002  0.694480912431637        1.73802437480374     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.9264578738792        11.2286279572967        6.26334970797322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2260380406579        14.7381713175590        5.14233906329614     
**************************************************
     Configuration num.    711
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.234695207689334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.69465266311326       8.197176571281067E-002  1.785043223271452E-002
  5.136273158713315E-002   7.96901252326718      -0.212653208753246     
 -4.056341010730707E-002 -4.418054000496970E-002   7.80762500789952     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19431342377738        5.83362816897873        7.63393626239221     
   2.36058877430515        5.99668785743246      -5.493835978947811E-002
   6.33495020649321        2.10587281612760       1.355647673971999E-002
   6.11630338073445        6.34388875876107        3.91074417644998     
   2.54464362596518        2.14111950738315       3.950630868494991E-002
   2.18272236740960        6.42328860428428        3.67602759194905     
   6.12121176874722        2.15191027861534        3.65801674965900     
   2.21816931708312        2.23094922356238        3.96196884126228     
  0.356836083013858       0.103528356296250        1.99787765620970     
   4.12672903636183       0.181331583867492        1.82660537294498     
  0.381400136862197        4.20870854117020        1.85713108594745     
   4.33292124830839        4.22624843421395        1.80968554794450     
  0.335094840319878       0.238752791033127        5.90899440788100     
   4.18856582813886       0.267617344889324        5.89346879658746     
  0.457698512368512        4.09456983565868        5.61901042674899     
   4.31678910864859        3.99078412476866        5.64140537281004     
  0.418122319056836       0.416565590521800      -4.515674823971355E-003
  0.524750727745053        6.04023678190396        1.37728948649172     
   6.14609194326646       0.117379761144105        1.79873333837077     
   3.97368763945299       0.144275759863626       3.027593405201130E-002
   4.24615481339414        6.30758362448808        1.47626354193623     
   2.27266415360298       0.117455134070745        2.20198172951940     
  0.152374289260010        3.92746388317261        7.55656599139679     
  0.376559450213896        2.16299068513015        2.23523988711593     
   6.25208270368139        4.20239730656171        2.28854844338680     
   4.25918360598373        4.37662449781976        7.57192068249851     
   4.01884075769668        2.14107990207668        1.89406065320398     
   2.16198351245133        4.08544034648146        1.55727606622623     
  0.297280332411682        7.64877931931396        3.58277834527256     
  0.800492934012197        6.15040747620654        5.83760259184879     
   6.13361340171273        7.72868421066512        5.94148069867941     
   4.48764276033858       0.222125522495614        3.84398982585306     
   3.95137075031799        6.47035671692051        5.12255360632219     
   2.23098069405509       0.261608629360342        5.38235010470123     
  0.639340907190520        4.21410087686513        3.78055228987532     
   7.64339882726444        2.09490742546440        5.58373172814194     
   6.22163301527527        4.47483198710359        5.58296739403345     
   4.18019763952249        4.00166983908506        3.68172886477483     
   4.46792409179821        2.28311762699048        6.14954006111642     
   2.48723721206769        3.65695843375907        5.99857721138856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.502511532308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.341345165722552        1.80507620352120       0.116719765913525     
 -9.335002315348441E-002  0.182405089550366       -1.45304601073113     
  1.227238861690169E-002 -0.418222625669584      -0.276220514803802     
 -0.981378380233432      -0.749784339145082      -0.256798055630116     
  -1.20511407212781       0.392152012564698       5.910825664114372E-002
   1.49996743064310       -2.34464447907113       0.399347207347480     
 -0.395293567068894       0.150102974761483       0.494949279271476     
  0.529032338631276      -1.950045464936301E-002  -1.19393532645440     
 -0.154716984457352       5.745053561411453E-002  -2.02712473707541     
   1.57855431648359       9.562065539868569E-002   2.26945826102035     
  1.222370748541555E-002  -1.29609100651411       0.110047044317468     
  -1.12799207895742      -0.193569783652734       0.273864705886543     
 -0.105151448631777       -3.04706122046965      -0.303505591159302     
 -0.576067824963798      -0.775432055976094       -1.15718961890499     
 -0.510188977132168       0.206310066113362        1.26080930259387     
  0.133794516675904        1.93173761760338       0.225798542931676     
   1.16604654704685       0.900180966702073       0.117049352398351     
 -0.787039712742210        1.21955103023253       0.397248626789998     
 -8.472392379236275E-002  0.840765743588962      -0.221844008989733     
 -0.534899631089178       0.257548780599191       -2.43779988807880     
  0.339786872959925       -2.70312342420802        1.32726502872485     
 -0.569044484387432       0.765240856117312      -0.690005371439405     
 -0.315079043678823      -0.615159450241211       0.817747466214116     
 -0.306436087531000      -0.744523533255243      -0.180764741570695     
  -1.10728772235825       0.237561364482711       -1.84821651042208     
  0.928664204247354      -0.176343046169330        1.02932408076392     
   1.11779078784523        1.05635184382082      -0.518170073130658     
   2.57124510950563       0.108521474846058      -0.191839418779963     
  -1.44269696845692        1.52056303099524        1.44396521801164     
 -0.342884018618426      -0.463589710041560      -3.303080657769969E-002
  0.552483553136960       0.550865093516167       0.224927642292029     
  0.383925087333615        1.69408879047321       0.103381967891874     
   1.04154133429137       -2.58015806348689        1.98869422073875     
  0.137009460982326        2.52026239685749        1.08171546210290     
  0.718467902373903       0.853212422252628       0.295563893261829     
  3.552641662782482E-002   1.14334574210824      -0.322033490326571     
 -0.240702730737739       0.220708569411557      -0.420540958079312     
 -0.787564421798330      -0.295831872049251       0.958877493081576     
   1.05295281621170       -2.67699253384042      -0.539150319476721     
  -2.48629974915704       0.404291502728709      -0.919641055722200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   44.7485712122536        8.24829305621194        19.2977841911635     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.0271440132432        11.3014271347003        3.64577990742010     
**************************************************
     Configuration num.    712
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.401064335662394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81440062490623      -2.464448981437702E-002  0.359898544188629     
  4.776989351397839E-002   7.85191988688770       0.340534182240309     
 -4.107807192016777E-002 -4.474109536135974E-002   7.90668685771764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84623536277154        6.27733775873595        8.43500314200254     
   1.90785604535827        5.97331757618568        8.03026858398945     
   5.61247300114501        2.40754755682388       0.441804081090548     
   5.69889857525231        5.97254614034475        4.53187904723112     
   1.98974329534618        2.29144233610254       0.343843868893961     
   1.74628381211253        5.95731148505991        4.05345262861791     
   5.95417480193000        2.04930226579054        4.24734903589721     
   2.11277159146418        1.91102050766071        4.12180289691305     
  1.506449984201433E-002  0.149241174494357        1.98460398032033     
   4.07809014498310       0.301254723527215        2.06403591249884     
  0.100899860806374        4.00350765132199        2.08074076794453     
   3.95381851407634        4.30051448961215        2.36328671671008     
  5.000242727069763E-002  4.357506631289297E-002   6.00399469512752     
   4.00165764972695       0.128293392805114        6.07942567338382     
  0.109007677445438        3.86714018249878        6.05168758810004     
   3.95649464083383        4.00387029870015        6.15380443140869     
  0.533295855290087       0.174337355405278        7.91875799320812     
   7.56898991671786        5.90936957125085        2.28376879719491     
   5.95578805036368       0.369972375188107        1.70239572708366     
   4.17132344268415        7.73406065640933        8.32471938830474     
   4.19848803378904        6.20899693917106        2.44228450073302     
   2.08404755465889        7.81141291565508        2.55391704922309     
  7.875935634453309E-002   3.51839054909537        7.81667317065406     
  0.294581724284152        2.02612208177288        2.32437209353723     
   5.84181886517502        3.81111910394704        2.34669569336333     
   3.64465133957914        4.14021956255433        8.15126042839582     
   3.86630023318684        2.25045333775409        2.11312346437189     
   1.98061250570273        4.18202235483846        2.13136210910948     
   7.58009300637882        7.52228930463943        4.59003546705735     
  0.141946231920407        5.92766830923433        6.37703717391925     
   6.08303934727502       0.260791811732638        6.82482459131297     
   4.18378906639677       0.447853405237885        4.01314431361906     
   4.14209507925263        6.15580890498419        6.30499813400171     
   1.84784881812050       4.404712933729579E-002   5.52740107381241     
  0.135552204979710        4.31544048952460        4.16834417620518     
  0.136000452396923        1.78122766430859        5.63707371052997     
   6.03256269486073        3.81295934536158        6.21275155280129     
   3.88045521544745        3.79663961204331        4.26163544360450     
   3.65826184675316        2.04363277276457        6.20256439235331     
   2.06434900460889        4.14061354502830        6.20853554045891     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.220123910367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.918301214906734       -1.79570103546839       0.342973543591216     
  3.297925125488199E-002  0.377743417880721      -4.384668524430811E-002
   1.12188612015404      -0.711972205825565       -1.42279520890217     
   1.41144158191256      -0.414001158419908      -0.713305265688858     
  0.398551507638155       -1.19164661506698      -0.766325692052892     
  1.998277542227039E-003  0.493215696676094       0.960317900525371     
  0.686662695207470       0.587187411361491       0.377589721739996     
 -0.365322358497760       0.405554328227312       0.299831729392520     
  0.803672111102725      -0.961953416743058       -1.36680876887028     
  -1.03750399064425       -1.22222118168211      -0.121150178814421     
  -1.23077452743169       0.484521432442341       0.721141605349615     
 -0.346198655570022       -1.98709804396102       -1.07856898963917     
 -2.431775191896066E-002 -0.497483981187979      -0.384653830718735     
 -0.662192435953268        1.40269344917804       0.394013358831113     
  0.452090384040259       0.913808495430051       -1.52922421642135     
 -0.603260168125020       0.174614564455110        1.06829009509204     
  3.238807394110615E-002  8.078473354341796E-002  0.575463293988118     
  0.754149464681364       0.228204396690204       0.153221694088780     
  0.364479897989049       0.709638613657309        1.71483800746046     
  -3.54379069215601        1.39770781705162       0.297460911631949     
  0.216661521137265       -1.04231976258887       0.878433656714089     
  0.150368845303495       0.469887649794968       0.301653437504828     
 -0.798072953280831       6.748001281744560E-002   2.73563336751353     
 -0.374193980611516       0.688132957587294       0.237857238543880     
   1.27185280964681       0.414944220381190       0.540072857545855     
   1.48833999710271       0.139218678142304       0.573613577974949     
 -0.855672754988206      -0.697321291980684      -0.373473498961518     
 -4.490204112091607E-002  0.896740286834678       0.167488079466124     
 -0.997488014306562       0.226737333871298      -0.518003011039504     
 -0.700022064853319       1.389371446627303E-002  0.566299542985669     
 -0.783844526138961       0.375680120072953       -2.00131336100110     
  0.805577800924378      -0.547644370667814        1.09297729957283     
  0.226872878272744       -1.89578614975806      -0.834001115592830     
   2.70422775614475       -1.31581207837037      -8.734240766951905E-002
 -0.377562326219455      -0.458824899054114       -1.24722897454649     
 -0.139127139990590        3.17507178227527      -0.942064859909715     
  -1.97812363600756      -0.179699895467599      -0.133143218771709     
  0.421523068303945       0.898158001890499      -0.681380742045556     
   1.10979311066110       1.342371592620219E-002  0.637645306950493     
 -0.496890141415073       0.281444922406439      -0.372075204680674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.308187929719098       -23.2288259583902       -7.58321884016643     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.85776014691662       -27.4488647244026       -28.5518151942825     
**************************************************
     Configuration num.    713
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.401064335662394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91345456363900       0.102256437816072       0.156150469403902     
  4.942268949687148E-002   7.85546623054021       2.453949518347799E-002
 -4.038316623478148E-002 -4.398422338361965E-002   7.77293175694254     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.36380473176041        5.94952028391696        7.62164508659739     
   1.43627794963148        5.76713151870243        7.64751840763844     
   5.23036041980476        2.02408856902648       0.176418067064845     
   5.47705194207135        5.83263639054022        3.93753260794291     
   1.38402407667591        2.06526569273298       0.113211009564849     
   1.49810977393270        5.51271367482875        4.06717908244529     
   5.70959211241812        1.93888027052018        3.96909445291952     
   1.82751925098385        1.58885379567798        3.89481671022792     
   7.58115137073829        7.87278116812714        2.03196520560727     
   3.51281967589448        7.66774992912309        2.14446504996699     
   7.44928934632160        3.90408927035370        1.92145525799649     
   3.50920607612801        3.82135328107586        2.06861087842607     
   7.56420271296969        7.88433813766964        5.81004799668614     
   3.64642509634996        7.66063126180684        5.88511632527365     
   7.50865561913864        3.81382912807546        5.93920707151628     
   3.40523721026282        3.87155201895128        5.80888497704353     
   7.44386221298549       0.279975679022040        7.89592850297839     
   7.64746509069941        5.86867766975533        1.19741043033255     
   5.37452444882794       0.183164150560797        1.82100450616043     
   3.34546339832792        7.42448340076865       0.118069106735569     
   3.52361859423883        5.71494968461625        2.64464799003116     
   1.72616385271034        7.42122811807398        2.44000106719896     
   7.11928916275492        3.54532692294621        7.88333918805238     
   7.73795391436489        1.95017784799607        2.48784745972532     
   5.28277318930586        3.75954966774514        2.19777155209682     
   3.69392738413938        4.14737839276291        7.68125076031047     
   3.34601722353154        1.74945483954430        1.84632341477708     
   1.47533125451720        3.83834585230444        1.52790331558182     
   7.20900260026395        7.71816764075588        4.05301626075400     
   7.17881672411698        5.60506726603441        6.25310728111457     
   5.46275095715458       0.119998164461552        6.02607099294593     
   3.85406087717812        7.83174653091942        4.00350336945468     
   3.82517027009274        5.86715075738858        5.58210038864406     
   1.51310067021071        7.38345106568877        5.45132824192348     
   7.37207431429315        4.19600295035601        3.85165379210564     
   7.85563407375982        1.82535344578023        5.67294384444013     
   5.34625193580787        3.54369605588996        5.59395047708244     
   3.08534108486312        3.39346755852585        3.86283343763030     
   2.97839830087152        1.75996244700739        6.18037539532260     
   1.37644111623632        3.98513683451856        5.83832356546240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.252775894020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.595529737531501      -2.865590732571299E-002   1.30710242487044     
   1.18962944080653       0.598766624193752      -0.174844784133332     
 -8.077837691755176E-002 -0.812976916926967      -0.654703399338035     
  0.321540034944882       3.429352983807094E-002 -0.198468212709054     
  0.484468033155287       -1.82541957649219      -0.946645164649542     
 -6.018154067911185E-004  0.914597279841497       -2.36334640918431     
  3.298476210709310E-002 -0.606840551269601      -0.261844257917978     
  -1.66986307084176      -0.979456195451712       0.593320784579482     
 -0.519056992245852      -0.112584200800042       4.772649506229661E-002
  0.944604810736496      -0.654966220815501       -1.34973332674099     
  6.980966360439812E-002  0.661880841688096       0.977680610586741     
  -2.09783711900387      -0.364453717885449       -1.29084097854321     
  -1.16807422326031       -1.12588277285897        2.92757597161710     
  -2.27775834395045        2.20816150794658      -0.120947138527710     
  -3.76887090468706       -1.72294659056670      -0.475266521078148     
  0.739106438546797       -1.24760361413060      -4.372835600313027E-002
   1.20848540274412       0.567390081205537      -0.221006783598507     
  -2.57720772318466       0.304705173454479        3.03304653593699     
   1.29442431871293      -0.817754836244981       3.052800904326644E-002
  6.890794857358816E-002 -0.136389976259779      -0.424796433878123     
  0.410103001399658      -0.719053177160859      -0.731639363110285     
  -2.16370148188956       0.410164365579486      -0.804725950102194     
  0.169704625914088       -1.11328470802471       -1.14345215038260     
 -0.341021677447289      -0.191364102858282      -0.815477608241037     
   2.58403810123660       2.927287069495200E-002 -6.241414218470447E-002
 -0.103190131120885      -0.313682646381541        1.17027786085424     
 -0.408207340176044        1.38344389436045      -0.933745650159669     
  6.954980948618993E-003  0.875195590583833       0.890178496842937     
  8.729097627332431E-002  -1.39384551389885       -2.35429460634448     
  0.292344116139052        2.21873740005411       -1.31102405402870     
  0.586964254665513       0.566676526891552       0.617869358036732     
  0.506883518179708        1.47698087541376       0.512010964946258     
 -0.569766154683534       -2.81833601863793       0.601576360238122     
  0.504348591360598      -0.363770923111348       0.787450615334423     
  0.766261625944967       0.497918822668743       0.529789473149421     
 -0.373741331203599        2.04934732686055       7.127111453376192E-002
  0.273863923350975      -7.993493219668138E-002  0.359297970767314     
   1.14453141817685        1.85449815618436        1.03609593696072     
   1.29575749037173       0.522029923185557      -5.062040105484718E-002
   2.56531849378542       0.284100047724637        1.22840399605103     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.93050991789808        14.1827124484501        24.7659155808499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.9769518038364        5.08631849658768       -17.5325396961865     
**************************************************
     Configuration num.    714
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.401064335662394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93055032470205       0.135495076504171       8.884039627577603E-002
  4.833173510567656E-002   7.90571037350408       0.297401237853898     
 -4.058536323761541E-002 -4.420445074458976E-002   7.81185053547004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75573261150273        6.10405926362996        7.21787128427060     
   1.76769439556354        6.30659856846660        7.50953918151809     
   5.89538299184921        2.20946642184148        7.52089500822873     
   5.73771485092260        5.88979330962457        3.46357549793036     
   1.85984809861285        2.37376458312134        7.55604130940069     
   1.77950114167299        5.98696885860033        3.63955035462275     
   5.71624306196558        2.18395944141336        3.63878295824616     
   1.67806874370500        2.01768957687168        3.64647034392509     
   7.81680176251280       0.163704198451089        1.60704722663462     
   3.74025234379646       0.348161658914915        1.55963208226757     
   7.76403238950682        4.13126373551292        1.55279544639980     
   3.70237493321996        4.08710727851051        1.70279218365070     
   7.68321556301123       0.217219986883293        5.39175843999019     
   3.65771442919120       0.121064417839153        5.33005476807706     
   7.68874173185542        4.24218007130415        5.62989168696930     
   3.81348938276140        3.94912041567422        5.51825185330736     
   7.41365946089519        7.85195263579610        7.68602324463593     
  0.205338943700402        6.12755140044108        1.72585718870623     
   5.66274873236804       0.136698809661739        2.27925470546309     
   4.04480763283969       0.345575620488407        7.42811737958578     
   3.37666600874826        6.04068590751701        1.75275001142128     
   1.66734200575073       0.559939729678831        1.04764369782216     
  2.511932357856686E-002   4.45448459502624        7.39337465816160     
   7.37669284313264        2.52699832888897        1.08340515567800     
   5.60997884960398        4.56182664563973        1.27300702594833     
   3.36979440528777        4.29213306792675        7.52633821849998     
   3.77030464000053        2.22949109440493        1.56960855500178     
   1.59370438535290        3.78211974677739        2.02804670406154     
  7.340523969761785E-002  0.251007879808892        3.37852910271594     
   7.42569634995582        6.19045257873898        5.36763870298479     
   5.72067098169823       0.296888634164250        5.08967361930431     
   3.16898126387500       0.125037751622165        3.27850300102681     
   3.78799310902884        6.05148961695671        5.21714869858328     
   1.80080018999204       2.448204041002541E-002   5.47109378003720     
   7.30001136392844        3.84458798158815        3.54339121231417     
   7.77008947460131        2.29410239070473        5.81176345341797     
   5.72506420098002        4.05893461008077        5.89880505486170     
   4.29434901083578        3.99155933003357        3.54549788560574     
   3.54918151729786        2.01046753935029        5.30016932387132     
   1.67214521759741        4.15595579595471        5.23056991579768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -294.227796762258     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.426065623070925       0.504724595591614       0.812282479778470     
  9.792235828569366E-002 -0.650143531921686        1.04719465570353     
  -3.16651399477121       -1.24084523912544       -2.69148756100881     
 -6.083713842286805E-002  0.745573874370182       7.652652070656946E-002
 -0.261306607970349       9.154091536148830E-002  -1.06369297779719     
  0.241436613630626       0.288491164883874      -0.187776301853407     
  0.149629681045928       -1.48831955837391      -0.228557171087255     
 -3.647365741210426E-002  0.330223641468545       0.173481790259136     
  -1.77044218427812       0.827547866667882      -0.918122632777576     
 -0.542961557729782      -0.974952136462453       -1.16069312910830     
 -0.964343258580951        4.71144262460309        1.65670214927209     
  8.297403193470310E-002   1.59389685577488       -1.06301571454669     
 -0.873915917787917       0.504626662077746       0.258528245538203     
   1.38611763296925      -2.973908246481534E-003 -0.716156234230266     
  0.137484924392753      -0.889336520467539      -0.968590229551820     
  -1.00457786369015        1.32979966138476      -9.353954634947842E-002
  9.195226050321881E-002  0.109781219223182      -0.460340317659557     
 -0.151510390692369       -1.23585025643577       0.807189037952314     
  0.580549332420798       0.360496546288158       -1.96195650895895     
  0.258402145908053      -0.866405180804306      -0.493138518713564     
 -4.837466139674302E-003  0.365962167002750       0.197778392150892     
  0.126975162636994      -0.513363742166253       0.216033084287013     
  0.753794061634248      -3.075231058764823E-002  0.157474307736057     
   2.06446953422930       -3.40777265288071        2.24317474839732     
   1.07141434601470      -0.175667558699174       5.092404495084973E-003
 -0.159271510253158      -0.623245855324200      -0.845865285559599     
  0.810304612285357      -0.183854799565419       0.196132548695302     
   1.50443260208046      -4.887301061407365E-002 -0.237180388991185     
  0.428774137444972       0.403151824285918       0.382384391901629     
  0.629055622480770      -0.464888367147773      -0.365981959625823     
 -0.321518837764449       2.373519541094414E-002  0.833851164721994     
 -7.083596933756253E-002  0.315392474275420        1.40706464262392     
  0.648877322166210      -0.307045924024297        1.07630173057712     
  -1.51776311020758      -0.339131839927037       0.745895468790121     
  0.564389340237506       0.541420238917806       0.286895705949652     
  0.355843859190638      -0.871631113747542      -1.209054389528514E-002
 -0.551055280382584      -9.684269300228274E-002 -0.206060754376114     
  -1.22582220830944       0.247999572754944       0.741928100612168     
  0.168005108129567        1.30882342094256       0.539294188840464     
  0.978443276880073      -0.200956444015174      -0.193333620077817     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9464288467302       -14.9843697361506       -5.60539788498017     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.23257153599860       -20.4792094790409        15.3944795479862     
**************************************************
     Configuration num.    715
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.401064335662394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77518527317385      -0.127967827809251       8.632892199907018E-002
  4.805638990795436E-002   7.66107881207587       5.170741607291261E-002
 -4.176120340283489E-002 -4.548514320414210E-002   8.03817566580035     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75998217460021        5.72484748589047        7.50594280070935     
   1.93299844378995        5.87823877359576        7.92078026639422     
   5.68122890600648        1.75885398304928        7.60019664605097     
   5.70620617813252        5.70177720564555        3.30860110429285     
   1.79891120034299        2.09667046559947        7.25627759254839     
   1.96977294595665        5.81361623012948        3.69427902370956     
   5.70810018704828        1.80307126084836        3.57702219636608     
   1.82224132566002        2.14517953018394        3.31949751758442     
  4.549816965030918E-002 -2.302773382966565E-003   1.54219779301843     
   3.79754739045803       0.180137884939187        1.59841008636310     
   7.54717172862564        3.71181552611050        1.45199219368396     
   3.64129337206325        3.84770915555185        1.51305465049420     
  5.011130796869963E-002  2.500117043852211E-002   5.43664662435298     
   3.89185725331169      -5.921602981026013E-002   5.41073274780293     
   7.59288965929016        3.86458768527651        5.58255289381635     
   3.94363377627352        3.76644432439515        5.45531395499263     
  0.455640364338474       0.208423091408808        7.47402912574019     
  0.368904241316244        5.79351289158382        1.38479627185110     
   5.80271994947930        7.38046352338300        1.52649605898234     
   3.90611009850943       1.236904233275565E-002   7.63944064948786     
   3.80349282104508        5.70200400882128        2.01716085236819     
   1.86289023263524       0.249223171052811        1.85186846300667     
   7.66325007818875        3.48892631004258        7.53578347597881     
   7.17234293070107        2.00847932269305        1.67091019871214     
   5.41685806409747        4.09334734587461        1.22929695029561     
   3.71488994999790        4.29395979687371        7.54260423469896     
   3.85753533592691        2.04984962267121        1.05795264528150     
   1.67052946090182        3.65072264773215        1.55704251285150     
   7.57555549047191        7.13585673472692        3.60736639759636     
   7.64288789746964        5.69840873591669        5.87495175482801     
   5.84892158558266       0.257496925752339        5.63363655365001     
   4.00539262271342       0.273198206430957        3.50247684089723     
   4.03450603588822        5.69378418529196        5.23568338108407     
   2.04822356957295        7.44356131315120        5.22732437463477     
   7.33225696521067        3.84367445473311        3.49488364011497     
  0.226876210993119        1.97126994125164        5.15299161006737     
   5.72357439936559        3.51687531022602        5.69011717182376     
   4.25117966625348        3.36312581945516        3.19560631310293     
   3.87826725429792        1.90886598162481        5.86415286922457     
   2.01088009363865        4.13254330983220        5.30605421110043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.113755647333     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.03942626697724      -0.559967297452367       0.335331940790444     
   1.11830967854030       8.669173410477901E-002  -1.94256271446139     
 -0.264412124337247       0.676523739060754      -0.107894256028663     
  0.435458022813092       -1.19489317813930       0.564989124300104     
   1.11603255848508       7.659371094291356E-002  0.229349637371165     
 -0.564763417965433      -0.281270586951016      -0.736017777942619     
   2.27855370959857       0.203849606243787       0.576000553962064     
  1.230768504637903E-002 -4.638858170829080E-002  0.830997111635467     
  -1.44917708834624        1.30487173581876       6.772212732793617E-002
  0.294484899558756       -1.35260192040736      -0.689013719098075     
 -0.416594947419240        2.57935870619192       0.695153785542381     
   1.16795963413761      -8.590162285453334E-002  -1.85780732222788     
 -0.522324982904757       0.325539865869558      -8.876153937719665E-002
  0.390492597115209       0.574071990492967        1.51507287129621     
  0.982974829584121       -1.00208486630948       -1.49781243201435     
  -1.63473326474429        1.10627678825295       0.274598231412442     
 -0.922726796109156       0.140863139886856       0.237206788002000     
  -1.49102061103969      -0.435346343671139       0.266325205577460     
   1.30717595170019       0.340465700166032      -0.920787337896208     
 -0.880309553657376       -1.97641014371287      -0.420453835991340     
  -2.66240292590911        1.40783124429835      -0.496324051351222     
  0.551620710145351       0.258190281176255      -0.680523024467394     
  0.331905683286628       0.291290059359685       0.256879011971461     
  0.341081680636624       -3.20593424592940       8.207592021776011E-002
   4.09033798938539       0.476567420178659      -0.813769696327981     
  -1.08209904810819      -9.359006254816242E-002 -0.927912571924895     
 -0.528757991110091      -0.597735803728729       0.143058012692378     
   1.26272955581100      -0.270980535682702      -0.137095441808531     
  0.597510276045775       0.955981002222084       2.390113906709412E-002
 -0.344880448331501      -0.229150335766682       8.783301462996908E-002
  0.225023293951031      -0.899630598736872       0.543749986158968     
 -0.716720435801316      -0.184663746089721      -0.428491176316042     
   1.23328361986275       0.675107309522266      -0.316066274858355     
 -0.822286473467252        1.08083017400438       0.607961454072899     
  0.757298582586224       0.622492491714918       0.363337501915692     
  0.190377298476854       0.156843367521053       0.472909215712264     
   1.47922175971164       0.473536659864076       0.690347666484002     
  -2.19302421576758       0.697797485905753        3.84549570696558     
  -1.75550910047203      -0.688051022474224      -0.581847304805113     
 -0.891599378929245       -1.41605455435495      -9.150826332010494E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.2414653957672        42.0829085710550       -7.87867754494881     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.66574733796469       -12.2284065840978       -7.18301877530874     
**************************************************
     Configuration num.    716
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.401064335662394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.68769712657903      -0.327814239001255       8.510206510775128E-002
  4.869024955907714E-002   7.94597620880907       0.277141627730366     
 -4.070900156530691E-002 -4.433911417820836E-002   7.83564837929702     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97381401111892        5.41025065521992        7.54931893634986     
   2.13167524617894        6.00746188772062        7.67355918198291     
   5.73045175284299        1.56829060961123        7.05988766573584     
   6.27405223580309        5.68001487512958        3.50131014708649     
   1.95573592501435        2.02360446522995        7.48532321555825     
   2.19769737467508        6.13804698825237        3.68876056590399     
   5.92382574229910        1.72362870578667        3.21490516461459     
   2.20879444087515        2.20281491604057        3.31615973303905     
  0.297838811975696       9.521579592108374E-002   1.43669100651220     
   4.09691953667951      -5.459068230131121E-002   1.24573642061155     
  9.064812320596186E-002   4.05339739629092        1.60464212654492     
   4.01580439671414        4.00129856863525        1.37774118448078     
  0.250885194268544       0.100603222371692        5.21073067823796     
   4.04079027679703      -6.130736771522736E-002   5.15077089502672     
  0.184971105819275        4.01642860872834        5.38437247043076     
   4.03437151355554        4.08486991620508        5.30678005514593     
  0.638588763734878       0.129258060891256        7.10869943687852     
  8.313617090842813E-002   6.11858698698897        1.26912948613725     
   5.95322380473319       0.195519306037488        1.23848886149061     
   3.79813029349853       0.466540195685673        7.00096413078380     
   4.13581796006171        6.00131357209958        1.10738830385615     
   1.98860509676779        7.64234758475751        1.96016809948609     
   7.45556426339522        3.43507309058993        7.58484271740722     
  0.416641400484037        2.18213320829629        1.76927921046520     
   5.92913711761712        3.81831407267196        1.92656232025672     
   4.64645166200646        3.39772220149587        7.56228324516960     
   3.84928329963842        1.81496837829132        1.52839067186955     
   1.96240006088270        4.08370724493680        1.08837876671469     
   7.60167609369432      -0.300260256952922        3.32415997696005     
  0.491377952256403        5.99290765514731        5.48687849159865     
   5.98316939106983      -0.256929710143054        5.68145553482969     
   4.54543761202219        7.43279562935596        3.69717426068288     
   4.20260076756148        5.96315919379964        5.77047163028101     
   2.09457797800361       0.240055095449489        4.87134960639006     
  0.676997085223509        4.42793402371902        3.40406369159349     
  0.148878598367272        2.16447133175661        5.01861245304828     
   6.12830379409990        3.96376021155400        4.93037858365242     
   3.76141828586051        4.22175025597661        3.42003965173184     
   4.16323253169915        1.92336710473105        4.71013355927909     
   2.14615181796189        3.99532157679037        5.81165921630450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.452080883930     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.47456026656896       0.909005595999499       -1.06480862863764     
  -1.43869948588858       0.576662228352332       -1.98030334716488     
   2.77813790488467       2.578974205753371E-002  9.667984078583046E-002
  -1.06603045671395        1.14544416935466      -3.945892545831761E-002
 -2.563698510871788E-002  0.498095285881419      -0.857368594331397     
  0.823040781355718      -0.365088457487669       0.812006880737128     
  0.611171913484329      -0.478651942078657       0.258325643126180     
 -0.787112492875027       9.697986698035355E-002  0.939416733194147     
  -4.14370347451095       0.977610296540309       -1.85181019320225     
 -0.157216143550973      -5.211598271688951E-002  0.665537430935638     
   1.46955571138910       0.717890313128606       -1.64803359792620     
 -0.165508393119998      -0.825468252140635        1.79326497961960     
 -0.947032382476229       0.197403480408089      -0.107857652220327     
  0.400885218169718       0.145694004338558       0.651765976685996     
   1.71179657561288       0.461322582609455       0.117074208481911     
  0.453346050553424       -1.14082223257452       0.221984738898453     
 -0.189980118360497       0.429334639020634        1.44757343058038     
 -0.568598681172710      -0.224647249622535       0.348502609410679     
  0.384262372806674      -0.505529566107067      -0.751824567127439     
  -1.58995483127861       -1.22811422471784        1.56250985582702     
  0.350825041787645      -0.618338593341128       0.459896523051798     
   4.70854587631219       0.589073720666811      -0.720854506298939     
  0.215755520345195       0.208888964320919      -0.992333066766127     
 -2.728782264611879E-002  -1.50426319221243      -0.335063293194444     
 -0.842547484768819       0.103873354001214       0.374592383755096     
  -2.43267218434678        2.45955386096365       -1.12778928995483     
 -0.600762165946027       0.753019497879317       0.838332093889449     
   2.85460436609635       9.319300528187732E-002  0.179171162862073     
 -8.659482301307006E-002 -0.559530874189726       0.899616913120744     
 -0.736298108204248       0.874774726916198       0.656812368920432     
  0.546466544515257      -0.337231569803192      -0.422134111257006     
 -0.605434620367225       0.303577430504848       -2.08170283787620     
  -1.33516118125024       -1.62478699335999       0.570966974656746     
   1.13615847210012      -0.419856602708981      -0.626784368782519     
 -0.699784048051361      -0.841984603942711      -0.103557899155714     
 -9.816713505162238E-002 -0.674561150277180       0.517568176044519     
  -1.78001487940531      -0.531901715023984        1.11412501759374     
 -0.497880561471304       0.306129413169011      -0.940736743307211     
  0.154096094145050       0.687299728978040        1.10915139438833     
  0.746933814901254      -0.616308059646485       1.815658351651233E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   55.9781537410748        8.71369781150478        28.4633197575232     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.8872224856447       -11.1505776146536        2.40026372839696     
**************************************************
     Configuration num.    717
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.382359289748307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79546836274253       0.121754910420501      -7.270436593528720E-002
  4.849943218366762E-002   7.86911070817013       0.220157107195480     
 -4.056771322067134E-002 -4.418522683632963E-002   7.80845326899262     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34415804431374        6.04865977780527        7.46847366565507     
   2.51058212747352        6.09305731056104        7.39410628343111     
   6.34009970731668        1.95536781847173        7.36207175012173     
   6.19157368452969        6.18680958365658        3.48528442450597     
   2.61107821073142        2.10397095441492        7.23504240198743     
   2.11558872215701        5.75127112288076        3.41608999213056     
   6.14781080264100        2.16115076471649        3.43020681195211     
   2.34779843028653        2.00180358564063        3.38345859485395     
  0.454979440900636       9.249130026382184E-002   1.39148878996801     
   4.28243456205282       0.159069326653214        1.43844172956002     
  0.453334252284567        3.95635311707371        1.49545056734056     
   4.12572011885536        4.11246448806160        1.68533161551172     
  0.401311156521293       0.118474698763418        5.14118795308557     
   4.24389538300890       0.265640607423974        5.35471676550732     
  0.245285579093932        3.88147044791533        5.42991568642599     
   4.25160255802922        4.10447473605099        5.41600981422060     
  8.954568800532961E-002   7.68826777555774        7.47222876005710     
  0.738176303169393        5.99390180816096        1.53356527778288     
   6.07544562100722       0.403151742245452        1.63862410333291     
   4.66775773225130        7.72901493481446        7.28849813864937     
   4.09647945137941        6.05346158687656        2.19045201839497     
   2.42444465204071       0.238626757193309        1.08989329877205     
  0.204645804388015        4.16290988719042        7.27223391367737     
  0.384555298608214        1.96337071010322        1.31626536737709     
   6.18941840512142        4.12439094991287        1.66174225009464     
   4.11950421254156        4.60837295657714        7.44879879886591     
   4.17767118419090        2.13588551790695        1.23325612141424     
   2.27691235744754        4.01662676103664        1.77107279214673     
  0.513189438769177       0.120520608333907        3.28664207428907     
  0.450834264393538        5.83701011418049        5.32916664935168     
   6.04904471714215       0.106218718834825        4.79236696707996     
   4.21103013209719       0.651180090844745        3.42312753228558     
   4.04380714484115        6.06053933685610        4.96808899133244     
   2.37295467814487       0.443843964969066        5.34734193572575     
  0.803985854677576        3.75591345435379        3.41318869419906     
   7.67868553516507        2.18035069749376        5.38546879719011     
   6.26061799299528        4.30427604989666        5.08052636897655     
   3.96486608407911        3.81945617771241        3.38852249905045     
   4.65154890916300        2.21787398026174        5.72486172928063     
   2.37262936686979        3.75843084328077        5.82754715667938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.878132789127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.353531734481891       -1.33442545517894      -0.513447460236526     
  -1.30895072521981       3.632874205120011E-002 -0.383610436470449     
 -0.310662723913642       0.585672199500366       0.440440227860090     
 -0.918748229881193      -0.323178923969062       0.542544408240415     
 -0.726953606333753      -0.138597612508023        1.60033514426811     
   1.08607780241833       0.697718201398709        1.70155731998076     
 -0.259699625117354       0.396024270725399      -0.436602654316826     
 -0.179276029858769       9.459961137323772E-002 -0.987742213832407     
 -8.735300511591226E-002 -0.688515414531762      -3.610828530223988E-002
  -1.23301016293119       0.555135719590279       0.631605745119445     
  -1.22070264677966       0.330624422104959      -0.581188322039408     
   2.44271403773326       0.938126481033848       -2.89864158589983     
  -1.10333205196186      -0.967477256497392        1.79251417702680     
  0.211828009214500      -0.951711436917594       -3.27966252977906     
   2.77655151766024        1.44871100840875      -0.545987747601957     
  0.415632537490678        1.26405967252243      -0.319643632117661     
  0.378108167112793        1.10936923191921      -0.621603456421863     
  -1.49888403519677       0.122887663456983      -0.175878629219076     
   2.16198127612933       -1.41435065063289      -0.589866314548760     
 -0.465228899573979      -0.226447003357383        2.66801258398405     
   1.18437390532567       0.723648196994172       -1.83837240517776     
 -0.704172146640592      -0.656498616938165      -0.246147442310242     
 -0.533142794051371      -0.911447971393074        2.08245209065532     
  4.371903996903737E-002  0.865804602224141      -0.312792961543921     
  0.684894602859897       0.408265796624932      -7.397851856801156E-002
   1.41216156187505      -0.565642173805610       0.351480054013021     
  0.490121591674751       0.483039918080815      -0.770121130395203     
  0.271206841804225      -0.684192799755577       -2.86018755195616     
  0.577664189356327       0.130096968141529      -3.748273932788562E-002
  0.320141236362232        1.51113402522221      -0.206095276071412     
   2.20379879935173      -0.771726051062986       0.948409025225661     
 -0.618479462884721       0.252381619817165      -0.878551599438280     
  1.322421708889086E-002 -0.342718353804145        1.25242756813012     
  -1.07144702459915      -0.261900353195185       0.868984547595982     
  -2.56141329525311      -6.376196323860391E-002   1.93168627750273     
  0.952279086205825       -1.71293831470195      -9.679605484698924E-002
  -2.47106052657229       0.536864358376429      -0.268364006615159     
  0.553450601243487       -1.23896967157794        3.92854669496183     
 -0.619686213382930      -0.123815884401478       0.285820506689166     
 -0.627893973765523       0.915091723658871       -2.06341527169803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.3605077048592        15.7605838764690        34.2058659752841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.2061078996902       -31.6730936356617        23.0727799245744     
**************************************************
     Configuration num.    718
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.382359289748307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05919472429056      -0.190588855403377       2.392405171563362E-002
  5.043626174487236E-002   8.06346187501890       8.236988419867400E-002
 -4.015207603730619E-002 -4.373252635683785E-002   7.72845163060039     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56909999429294        5.93608634014317        7.50391874741687     
   2.57129000483007        5.68675092818083        7.35414763949393     
   6.42915573975332        2.02466143740857        7.22815987525600     
   6.55437158452173        5.94855633883058        3.58429798406655     
   2.18156174508115        1.77605284731598        7.15234009407748     
   2.55949159413652        6.46187894386655        3.46204335461350     
   6.41833740733689        1.94623647060523        3.28977942763156     
   2.26872210155652        2.17894576936822        3.24058087390517     
  0.463520418288281       6.409956347493409E-002   1.56121241589419     
   4.49942168340292      -2.528990484427291E-002   1.44195699803506     
  0.548475587891517        4.00951275355631        1.61852597187205     
   4.37654301649300        4.00557061675354        1.45361552549254     
  0.257838642244979       0.135363069487440        5.43927914142979     
   4.76834048858130       5.081596736673227E-002   5.36675675584569     
  0.562010088166233        3.93822567706185        5.29706353305067     
   4.35588483549230        3.86350965733469        5.43909472644407     
  0.110266901239429       0.562474663061442        7.37781537829204     
  0.823877107458423        6.03656139652298        1.23478139814474     
   6.79515084873570        7.47264125316430        1.70537699673572     
   4.86218715106248        7.89573555255557        7.33287843115202     
   4.20615316882539        6.06837050953975        1.64047072580402     
   2.44745162206370       0.149090254228329        1.64470878763259     
  0.137242139255843        3.66567594772767        7.55354692539723     
  0.179996939451429        2.00729219970143        2.07992461994030     
   6.37165427378380        4.20032258431933        1.91350673657224     
   4.71607067291654        3.94804045600738        7.46147088738616     
   4.87873904819368        1.84695181053860        1.19979992334703     
   2.55088543223084        3.50524830245047        1.07528046520091     
  0.654806906970197        7.80917822869439        3.61590343838908     
   8.02618788239036        5.60092243619458        5.63005998101877     
   6.63520433311971       0.229154726424881        5.13242985940778     
   4.67792551894478       0.119378566434573        3.35044930063640     
   4.55540478904409        5.97625849010577        5.19728013170114     
   2.39688603025858        7.69703791603575        5.99161419431071     
   1.14491943848462        4.45082971636506        3.58152348278901     
  0.725102372201303        1.86425169579790        4.88735663613612     
   6.63090089310363        3.75205763521119        4.87274019464318     
   4.06856533100602        4.13795635328273        3.48965283258965     
   4.24444366378152        2.09401570207432        5.55398321025062     
   2.37094170348836        3.71191604721928        5.72959629086355     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.373340228682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.117893143978767E-002 -0.516385095937074       0.531387467588554     
 -0.155743679660099       0.763406340857961      -0.341320618007580     
 -0.974613336085524      -0.162969767099485      -0.132874044296773     
 -0.337952853733695      -0.800528013553253       0.460258539221916     
   1.16078434801545      -0.428366317662228      -0.171208900348360     
  0.785903267813338       -1.20444981286771       0.862127623241182     
  -1.37357409061240       0.640741368647058       0.883564689827651     
   1.59779914528767       0.187823033882341       0.462688479458812     
  0.466808333525889      -0.411827200405814      -0.114684602467860     
  0.762474933719392      -0.748301520906925      -0.108543836616333     
 -0.192436253413358       0.991750510571879      -6.426103306591044E-002
   1.07998198733100      -0.256190265610004        3.40353850166965     
   3.51561355356938       -1.61628358027218      -0.139669489106856     
  -2.01639679323424       -1.11065122094717      -0.123751025606542     
  -2.07600580389572        1.10002752543377       0.142265976893106     
  0.647405183617826        1.83440251387251       -1.49885241613726     
  0.175484296653609      -0.564125292337642       6.273527188658876E-002
  0.175531876280682      -0.481284278594192      -0.214603945335510     
  -1.84782250458555       5.304267735317967E-002  8.218049596321955E-003
  0.131537904911853      -0.311091098851537      -9.734709969247525E-002
 -0.244627523466517      -5.506055908431953E-002 -0.872326755995665     
  0.129368383768161        1.02451477447100      -0.607983618663112     
  3.447698872669474E-002  0.115719148968740       -1.22182969809776     
   1.23915486864940       0.976420428039267       -1.48775385625716     
   1.16008419542575       0.197033648428908      -0.363495076387747     
  0.683924692287885        1.37578409782319       -3.07824358711692     
 -0.275365000813807       0.570889615881036        1.19044959264665     
  -1.14704516168330       0.388939312692080       0.876670734593407     
 -0.246479637275161      -0.744709748456296      -0.750027013440393     
  0.892990846026803        1.76310350929331        1.03418204079270     
  -2.50593569253595       0.155933996787636       0.106156058591424     
 -0.948296496254252       0.137528737793049       0.707953926998427     
  0.639904747779265       0.743041697302585       0.928307938253162     
 -0.487398961765288       0.229785863298338      -0.847804196107972     
  -1.07681136735815      -0.762364671598295       -1.85553294239118     
 -0.148692532280669        1.30405365683743        1.18666020432050     
 -0.406266674464431       -1.42796164323516       0.711631793143766     
 -4.399434494989849E-002  -1.61804825497431      -0.313025284729040     
  0.648412361355353       -2.71676265977676      -0.178666988026700     
  0.519537344205170        1.38152024390476        1.04668768099459     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.6022935670830       -59.9468837654612       -23.7269808901594     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.49297456483168        3.40018252712085       -6.50861127437050     
**************************************************
     Configuration num.    719
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.382359289748307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06787518323672      -0.155295083988161       7.915449061293148E-002
  5.049494463991249E-002   8.01527106851493       1.208388933227858E-002
 -4.036501487959216E-002 -4.396445343138969E-002   7.76943799308331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47415251569287        5.92024451249421        7.54254144505563     
   2.64869485953634        5.68357176864820        7.38692990626689     
   6.43077019948646        2.04367703107477        7.28168709096321     
   6.63771712848390        5.91508514536341        3.61077385032753     
   2.16246459930232        1.75037422124530        7.16192907363833     
   2.60237202985476        6.45074109614890        3.43908103645221     
   6.38903880714397        1.91305420960288        3.27533072053629     
   2.36956263650127        2.17047175104281        3.30163423868622     
  0.430855370344110       1.772521441072402E-002   1.51912111588398     
   4.58283375385135      -6.368991803431943E-004   1.46061809473671     
  0.502590743470611        4.03440491061249        1.66735521255061     
   4.45036111669396        4.01479452177185        1.63698016701413     
  0.396334323031693       7.021752404564938E-002   5.53822204464601     
   4.81837483146356      -1.930147108522184E-003   5.48525076952411     
  0.442175153507320        3.96837714078896        5.30432098352810     
   4.36006191029219        4.04937913280777        5.51622839690745     
  3.745428550776657E-002  0.483149485238985        7.32216179291919     
  0.544372926385933        5.89767928379986       0.822955706891935     
   6.64049784218423        7.63410438462146        1.59694306735454     
   4.89601400048912        7.83546759427376        7.35952707011211     
   3.97264226556000        6.13669660581223        1.62816485510547     
   2.55998902286663       0.139651644828322        1.47832735206578     
  0.304261396404706        3.60734589486469        7.55465197713397     
  0.535539810353692        1.98668622447911        1.91167333075855     
   6.62349809130486        4.08282054630819        1.87052237424515     
   4.78683282156350        4.05182269059357        7.38731715184536     
   4.73998978835829        1.96396410103208        1.27179889538213     
   2.51261422714379        3.74822295992760        1.12083265006012     
  0.478268963552265        7.69735154518938        3.46714509541947     
   8.04667707427228        5.68449195576760        5.77727781376112     
   6.54037942613601       0.164780925680028        5.44528506848838     
   4.68533029835783       0.104208357236086        3.46111604564404     
   4.46040719830213        6.01092094002175        5.34433450427882     
   2.15239719902993        7.61695730667529        6.00035827418693     
  0.872530761776851        4.26815792300363        3.51376794780632     
  0.780441956819605        1.88124586417245        5.02535175667573     
   6.38270028663210        3.61741594087918        4.96616128221510     
   4.00335454652707        4.04590519261621        3.34284498652540     
   4.25912099147170        1.91249503363045        5.35231605355623     
   2.27676736471322        3.74904743349951        5.94235082633244     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.514497952099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11583355812719      -0.199460121622079       0.135838859744895     
  -1.37536351479442       0.338561348451386       9.217971709774854E-002
 -0.268375025070075       0.104267933651153      -0.156906095707581     
  4.404231345401317E-002 -0.118762546344012       0.354518236945826     
  0.820604546010679       0.803763049942241        1.10923296968361     
  0.206444242593252      -0.600319091567538       0.752654427099409     
  0.420941577329194       0.139750311377690       0.704040287939905     
  0.765469154668081      -3.782171117228839E-002 -0.163828872912369     
  0.195915016891994      -0.186389972687754       -1.11173549399179     
 -0.852043236975625      -0.197384734958502       0.303306159325612     
   1.07918738121192      -0.140667700375753       -2.78304350455590     
 -0.195133188432073      -0.171387090120492       -2.33221543835597     
  -1.71586794290950      -0.913704151196518       -2.05354405298201     
  -3.18821060680348      -0.197461952273265      -0.616076657752481     
 -0.615944828918090       3.658416670994608E-002   1.66616648293572     
  0.585607445956432       -2.02083959490370       -1.24438455489996     
  0.631077750906199      -0.135851852016280        1.61435673181011     
  0.483945882063847        1.35833098654098        1.88581579219348     
 -0.499889249140325      -9.753952534912955E-002  0.933827550926084     
 -0.876851245635722       2.450688725118155E-002  4.054098523311130E-002
   2.06799312984510       -1.35968254273883      -0.264328590726596     
  -1.21681524656679       0.457631346297902       0.457482562110811     
  -1.52240191817795      -0.943750842398032       -1.33368070131459     
  -1.26816013861352       0.242779214513234       0.310187641218959     
  -1.45073200799863       0.314379796412837       0.597715174881315     
  8.396454899646947E-003  0.557942604077204      -0.122640806385576     
  0.790180889230157       0.281867089653818       0.981934520663923     
  0.544608679584806      -0.184696271568560       0.932791668550212     
  0.623312550790333       -1.00195537603874      -7.018005484250973E-002
  8.335253636385483E-002  0.382637686263795      -0.711628212982246     
   2.16637626136420       0.249603212917135      -0.837754691920764     
 -0.818324545197516      -0.340513235773501      -9.121304326809054E-002
  0.379349863912906      -0.185777781657852      -0.139177992596919     
   1.42658539200607      -0.111884103979722       -1.07238124331840     
 -0.249499534260203       0.815939306787123      -0.286972731949692     
 -0.405035657239943       0.556216507868311       0.409819327243140     
  0.588451902521130       0.289733000300004       0.352550858277982     
 -2.254332190906706E-002 -0.233113545302793        2.41534276031241     
 -2.506357769455399E-002  0.664134873702533       0.603439407009748     
   1.53116483015692        1.76725406115588       -1.25871240514531     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.2273879626683       -63.1759860992299       -28.4889994855963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.62866421158579        7.97716512186943       -1.87441664247119     
**************************************************
     Configuration num.    720
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.382359289748307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87261244990608      -0.164598830082840      -1.638805137762094E-002
  5.094243682950701E-002   8.01854604894811      -7.064140088551471E-002
 -3.987707780599700E-002 -4.343300591885090E-002   7.67552010775671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97398311447931        5.04279373845215        7.08344241127802     
   1.93050495293623        5.25588726581015        6.97905173792441     
   6.07405145064827        1.23544120046341        6.83475376496654     
   5.94842066892503        5.18951858445947        3.15507223428221     
   1.73143743464385        1.20251311202353        7.24045011049436     
   1.91185441345803        5.19869971093753        3.06802600544868     
   5.77181816776358        1.16753153495818        3.17661320334251     
   1.97847038551111        1.29430449408090        3.33137942554509     
   7.82826659809212        7.25743073895795        1.23587674773428     
   4.14353695007390        7.36084026966897        1.19533940811541     
  5.068073868736180E-002   3.41778238170635        1.42754170702113     
   3.91272310791806        3.12140367694352        1.30155810920895     
   7.72797243287359        7.27113501678645        5.04969990502463     
   3.90481001417813        7.22071584531002        5.18640258005727     
  3.813612705319344E-003   3.30682662051035        5.10578600216269     
   3.94514793589615        3.11313359573825        5.16775349436714     
  0.515532485698043        7.25442284499027        7.07663927660218     
  0.376188292037302        5.52148554661222        1.07806282254067     
   5.90428340834053        7.09728609466718       0.899670440524560     
   3.73298253988937        7.19120067001699        7.04532643756917     
   3.55318696890996        5.33319048464037        1.37603898216761     
   2.11964547398776        7.57312469950904        1.59142945471661     
   7.78204744176413        3.36442167724472        7.08892304367211     
   7.75456510713139        1.19989752559434        1.13750174438972     
   5.91325842586207        3.50237701404778        1.54399220633687     
   4.32932444954465        3.04611791570697        7.06596036172772     
   4.08487966147556        1.28470836060779        1.44920699728986     
   1.96843722665907        3.06189458052416        1.19880653649380     
   7.52779918279358        7.46840702560860        3.08800478101531     
   7.64320824372898        5.18147648226821        5.02971658545059     
   6.10702603984126        7.82437338664340        5.20874083374873     
   4.61304743876206        7.10333375673824        3.22658424328665     
   4.24757373388810        5.22066195435805        5.28967837409122     
   1.65603201333869        6.80021499508003        4.57313987997820     
  0.233285893932468        3.26893213815781        3.19565813809012     
  6.841797773251512E-002   1.34726505869949        5.18908872067376     
   6.01684640289511        2.90764306549302        4.95475218210859     
   3.49721992713632        3.30329213105695        3.35814202122669     
   3.83395945739946        1.20202187686515        5.01965028373308     
   2.10542448496637        3.12392035235363        5.66477242498481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.399031535082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.108225718246817      -0.341666223084603      -0.531992612955219     
  0.431954434718874      -0.137067176094784       8.221979560071846E-002
  -1.24761748312478        2.13234445807886        2.35234360837612     
 -0.471922936367740       0.385175853261971        1.10740575462814     
   1.42335099294027       0.688373080034433      -4.867284762006918E-002
  0.768580935626267       0.676525594604356      -0.371434948205061     
   1.11795331266670       0.387528134997098       0.332248464932678     
 -0.695714406993175      -0.588698816918794      -0.255688793864024     
   1.00029037648917      -0.262866672178493      -0.334287993115413     
  -3.21240287086659       -1.52855031841252        1.18897841685252     
 -0.391254978531845      -0.614365028977229       -2.85153093780734     
  0.346823829953491        1.83867113119517       4.961019732494863E-002
   4.49432685363721       -2.23201387163197       -1.00760818172900     
   1.28387883217234       2.873366239878865E-003 -0.854100033541206     
   1.25327315682976       0.626335489844511       0.646925269786086     
  0.262648292361778       0.863097286220050        1.02543198060165     
  -1.27813870762693       0.501387163485560       -1.68054675134574     
 -0.930061679913206       -1.53107473300151        1.75168614341741     
   2.12417815302567      -0.330161222813942      -0.241475173049323     
 -0.892926831097683       0.635496501767223       -1.02301119404659     
   1.27672571299277      -0.824308844183680       -1.04184028817133     
 -0.477294716302143       0.656514220017766       0.284498346334967     
 -0.810402428166904      -0.702501921015358      -0.205323177386780     
 -0.420121342721162       0.638088828678134      -0.172006749943881     
 -1.073727745209524E-002  0.236483335221306      -1.073445649198864E-002
  0.274572271629247       0.227603824012396       0.469880504986438     
  0.466461715951368      -0.674742773506345      -4.032153560540870E-002
  8.053301894132593E-002 -8.323317035028900E-002 -0.189214121282220     
 -0.387794417485215      -0.431178272216358       0.638865524834996     
  -1.19926228394778      -0.720284720039803       4.608944131239522E-002
  -4.09358523511558       -1.96652566289966       0.198890096379669     
  -1.34905280376089       0.470169645159692      -6.631621208477680E-002
  4.066973652736000E-002  5.799444597324588E-003 -0.225266505398400     
   2.39517043913336        1.77498056195472        1.52288770578962     
 -7.078943475266111E-003 -2.606113893784461E-002   1.58183973837318     
   1.60375062253929       0.436249384888359       0.522063015119974     
  -1.35227730346878       0.506413219989248      -0.480681946479558     
  0.611062122401998      -0.295776366220446       -1.11755686797169     
 -0.615001724791268       -1.32044699451547      -0.275196098193101     
  -1.28945516870785       0.905368474212090      -0.773637212386155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.798343705850124       -21.9772915083798        10.9516103958206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.18072504225332        32.5929612640414       0.234304512604476     
**************************************************
     Configuration num.    721
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.382359289748307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87348136179158       0.304779063898237       0.125520017058381     
  4.722346123563494E-002   7.65442911183889       0.205008987965950     
 -4.153035251434228E-002 -4.523370682645839E-002   7.99374160154807     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.243471624260341        2.09261562764937        7.28438671077443     
   4.06968275608905        2.77956933997268        6.84041476736721     
  0.303878529101417        5.98922485152999        7.23999027801604     
  6.793982367114407E-002   1.99637612270187        3.28331420458141     
   4.27245818432388        6.48067023847498        7.18724212699517     
   4.04375969417193        2.40050290758059        3.10386192278336     
  0.254797041145869        5.90364636702745        3.27241757548270     
   4.23395506908507        6.38759330065026        3.39092758248861     
   2.02991760225217        4.29021932538956        1.19950582496256     
   6.02021634123818        4.37179093838135        1.23612311092084     
   2.14026525738852       0.324610634630189        1.00348790624606     
   6.16615404895971       0.492255155167425        1.01615354800151     
   2.04870202463761        4.41015242382152        5.15376870324326     
   6.16246192353496        4.36889580831638        5.13879286169310     
   2.15140860193090       0.445842080400413        4.98226305314690     
   6.22834177244827       0.517434126597602        5.15053985861649     
   2.33311718715353        4.71187074173410        7.09224167078719     
   2.12222925875825        2.44394464288764       0.555725212439266     
  0.162928991005189        4.40383381638836       0.834624419664832     
   5.86097926344960        4.45302879093365        7.04729729302967     
   6.16665993206209        2.41333585540468        1.00033124079888     
   4.08760488224408        4.12295122924983        1.45919707681563     
   2.05080246998626        7.61007467868852        7.24496792222915     
   2.24077493768694        6.08190627067965        1.67905572149995     
  0.188101241093491       0.427023784425733        1.08239886226947     
   6.03730706839439       0.640811125102863        7.08214903220239     
   5.88869249969832        6.27446530491838        1.27923264571873     
   4.04768759710552       0.777203548642545        1.09243139963818     
   1.74358980306586        3.64331912090355        3.03919858492127     
   1.96693528985442        2.32237295383267        5.42361894930579     
  0.152229428883210        4.37705012104160        5.19173292415635     
   6.43455038398560        4.37404146649702        3.26275845390119     
   5.98209950588486        2.52761507664116        5.07446881938569     
   3.94391671164481        4.45555245942630        5.09849121733941     
   2.04800856023243       0.651520007115747        2.97300387910774     
   2.26842816048075        6.29745424621900        4.87666209863860     
  0.180873396599518       0.206252498567739        5.12122842884017     
   6.30474705091386       0.476389234176732        3.20117192708801     
   6.38772335431368        6.24647683027043        5.76399323035850     
   4.37534774400201       0.235131446611200        5.00553677727479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.664030388332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.724624811557950       0.452235023726158      -0.738758701113236     
  0.144998111727706      -0.546949735716726        1.83432699578394     
 -0.639837907608526       0.722399251524155      -0.721968770287244     
 -2.773678499140556E-002  0.433993030411289      -0.775826502246240     
  3.871405283618159E-002 -0.669521651985567       0.382347813883766     
 -0.451326050250088       0.206329717198459       -1.26876013695083     
 -0.159335738442854       0.533045775745700      -0.170495760165511     
 -0.331750389270709      -0.529874893389997       -1.07102937878730     
   1.19371525429119       -1.37918136204207      -0.941611673598816     
  0.640945304663031      -0.510626630866030      -0.588522422594712     
  0.699697143960281        1.35929811288686       0.509678921852676     
  -1.68729049305317        1.09074335608750       0.468073864493275     
 -5.567962562893793E-002  -1.48000795081310      -5.005438009831412E-002
 -0.654498113126827        1.28365760204757        1.24829548774523     
 -0.480255559780119      -0.209066700053470       0.782223713210819     
 -0.404613859076989      -5.471453353305608E-004  0.920708316985459     
  0.286435383009193      -0.236952647575391       0.479822324055365     
 -0.199328058805619      -0.528542726345999       0.198853328308747     
 -0.469943754710170      -0.801015127539008       0.545409347070806     
 -0.850217517194268       -1.57834103820894        1.92369588671669     
  0.182008800629170        1.14818462149824       0.981478309761950     
  5.182228969874652E-002 -8.096378434766369E-002  0.517384077652488     
  0.633763944399606       0.745318829395699      -0.225594753462918     
  0.195332670392168       0.607835991634622       0.523778710578191     
  0.745056500279015      -0.775722045139050      -0.388028698124660     
  1.010036454217969E-002  0.110881849751633       0.522692856223209     
  0.200308493652644       0.290474537413582       0.254082372082711     
  0.468613697822557       -1.14172426834758       0.189357483215020     
  0.830122007317186        1.39350477139566       0.590837256915208     
  0.799502198332602      -1.820907087342208E-002 -0.145631802866374     
   1.94917480663794      -0.934234283440555       0.179625487871587     
 -0.718145264921206       0.852910767109240      -0.622431250334383     
 -0.412923326601707       -1.03203307078164      -0.263195494303919     
   1.39494134855728      -0.714489572416611       -1.44125085316941     
  0.890143686318289       0.502342913170292       0.960906573654693     
 -0.282176526885467      -0.824849603071627      -0.749350344372898     
   1.32114368379975       0.736660456028099      -0.327881971334672     
 -0.638034384500286      -0.684358721473376       -1.03290610304172     
  -1.09311765922364        1.41797460658998       -2.13678108694621     
  -2.38354094412743       0.778211655470004      -0.349204490868583     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.93564779953938        18.0145949976542       -32.1327964849892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.9428807223636       -27.7314656348729       -10.0360370403370     
**************************************************
     Configuration num.    722
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.370517497899950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79118905709530      -0.159422283452000       0.162501789761333     
  5.193762991451008E-002   7.98546621054689      -0.303960420450530     
 -4.114161912422123E-002 -4.481030921151790E-002   7.91891839191040     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.389359428901355        2.35587920060224        7.14387194463466     
   4.22092721513215        1.84706247340621        7.45236141871946     
  0.342795925090846        6.16926951657543        6.79206607117580     
  0.328452731647635        2.54417285488593        3.05044601865567     
   4.19689815014344        5.89889727667160        6.89258488822839     
   4.02159538404634        2.40606168310604        3.29554041132876     
  0.612770473294764        6.46793676420378        2.68385942397356     
   4.53848789146133        5.99237805264097        2.80619971811491     
   2.27620051938546        4.22987536111851       0.898168643337636     
   6.09769022069390        4.10225119644972       0.947601102671013     
   2.47545858871267       0.201035855265678        1.12172868662619     
   6.22437524911245       0.112003625951161        1.22018236588601     
   2.21423587673660        4.23732474817146        4.95564725345561     
   6.05429690982300        3.89260033575471        5.09037111189805     
   2.49637984002679       0.349214264716340        5.07864136843359     
   6.33476221156497       3.261198591687799E-002   4.98350053776166     
   1.99853467042595        4.33558173254747        6.90704940083390     
   2.04390332687007        2.27498893875304        1.21855498465182     
  0.437557834696360        4.25042410244706       0.918707412175149     
   5.91778450822676        3.63831720306848        7.02188355184816     
   6.31199969800277        2.28737915287224        1.59014225468355     
   4.24661927708951        4.03036894084506       0.972880485812418     
   2.39438702954070       0.494230586141365        7.02479806622206     
   2.87431770551003        6.02101871583052       0.909606077565371     
  0.347410921377671       0.153615899571231       0.955465989899804     
   6.12625305603067       0.574715186327594        7.15655395772452     
   5.85707202655428        6.00575387900303       0.519852289490538     
   4.35164959924939       0.370163901847807        1.37352781355641     
   2.27015987332364        4.53275945815618        3.06901868923603     
   2.47453539946952        2.38435397768407        5.20340975000761     
  0.112402249723866        4.03879082917810        4.95988236042225     
   6.28160387346408        4.49144922555141        3.15784477808743     
   5.87553380013473        2.05090204615157        4.71287030941448     
   4.10884634170038        4.48323344586160        4.90091061030347     
   2.15392785634116       0.415077490461874        3.04754748259034     
   1.79459065075852        6.34272497951092        5.06080076453196     
  0.399336334001924       0.504919463123093        4.80214139885143     
   6.41002175590773        7.52952675256821        2.79269038308127     
   6.82576253934834        6.35209819636408        5.21532399518677     
   4.41397672410252      -0.103609766792819        5.14759183194174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.010335529652     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.316955961565966       -1.03765537206012      -0.571559832882846     
   1.03757657515836        1.32374223862088       -1.70263358961240     
  3.448054889101816E-002  0.593686567936150       0.211397524979535     
 -0.531054544607665      -0.588298457084586      -5.750389751316117E-002
 -0.592615326356749       0.323790262953226       -1.10687726443242     
  0.878467409112671      -0.736539866022809      -0.889141797500377     
  0.114660637927838      -0.179344065018523        1.80488743885038     
 -0.739433240309382       0.596689989401178       0.366966073035824     
  0.971153193758734      -0.326936016364303        1.34940242442744     
   1.37407348038502      -0.289031109470741        1.58429185242187     
  -1.96625585641075       0.558320508147391       0.821609681848334     
  0.386818518684963       0.372647156467731      -0.542154328891527     
  -1.26507113819200        1.70056107197288       0.675017240698685     
  0.918319404312088        1.39702340625472      -8.980138424724357E-002
  -1.62179672913600       -1.34715968701523       0.291307524935790     
 -0.381401749816586        1.51126239818526        1.49542930534321     
  0.569163742855605      -0.151981147926574      -0.287818359889166     
  0.788764226725595      -0.136956601172530      -0.403197572003385     
  -1.64009980159048        1.03411736484093       0.112817550598965     
  0.399299278055605       0.149704356264616      -0.752597654223458     
 -6.117634825101741E-002 -0.952095940669987      -0.398281920322011     
 -0.812443511950358       -1.21461838056881       0.530063219139265     
 -0.268305786817128      -0.916002831489952        1.01203295131074     
  -1.08372034346937        2.68317110844500       5.298458935409021E-002
  0.899617863024837      -0.927938522854507      -0.184223417760735     
  0.685889664821781      -0.382896585841995       0.773434251888038     
   1.68472085989283       0.901008871618029       0.802704374556011     
 -0.839268667973339       0.171660864934541       3.256876582868650E-002
 -1.555436141880808E-002  -1.16841210772111      -0.744759809299154     
  0.459533410555852      -0.906602849531203       -1.06859342383980     
   1.16865053843060      -0.778955254314242       0.678202655606697     
 -0.481988662555776      -0.212893510095752       -1.03606780255544     
 -0.326043858104133      -4.701702969850806E-002 -0.731047723631557     
   1.32913469961625      -0.140270116221430      -0.137093849809827     
   1.13674581001688      -0.469881778192664      -0.290501052239700     
   1.75050843458597      -0.370371453857544      -0.914935947028949     
  4.204172965088206E-002   1.52575049276791       0.224255447005977     
 -0.459612293509858       0.467093102765318      -0.227931465320374     
  -1.76422855784921       -1.74405730894862      -0.150932314686337     
  -1.48503593907056      -0.284541792918185      -0.518972203404023     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.28788109422850       -8.91260932681845       -32.4723701614414     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0131469873190        22.6479966311802       -15.0550010108674     
**************************************************
     Configuration num.    723
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.370517497899950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96441445784269      -3.029913997967339E-003  0.216538562938005     
  4.962245924373192E-002   7.86129176320901      -7.056445030029550E-003
 -4.093702273607080E-002 -4.458746850589239E-002   7.87953778080521     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.05498853316596        2.02237848663605        7.72474519419584     
   5.26036412127168        2.07612763183879        8.01212947224516     
   1.54700926251270        5.86157719744777       0.223562489413682     
   1.10319060974728        2.16451628881399        3.61042638118075     
   5.45002894531401        6.17939556053875        7.99710679890414     
   5.03732984781736        2.11861925191208        4.04561501264792     
   1.79417160769288        6.00227105422251        4.23348703330261     
   5.92940762934935        6.13802439669957        4.30351779246427     
   3.57774831315932        4.04892842867108        2.24058556614664     
   7.40715376615610        4.29103539611987        2.30707444072618     
   3.20168402535134       0.169693703415305        2.22743803185736     
   7.20579581477674       0.215861820866924        2.25034535545403     
   3.28203687360231        4.05132616410877        6.18980290034514     
   7.36332679601362        3.98943672401302        6.35256192165086     
   3.23461691928765       0.161545547335396        6.26866236027486     
   7.31969907101510       0.157072103928756        6.28114827607504     
   3.57628557979606        4.45679212556146       0.122838808799518     
   4.05094079463893        2.11712871763949        2.22589012965660     
   1.18882045027209        3.76015027897678        1.77523742509000     
   7.23035439288991        3.89982675977818       0.309740781856009     
   6.78339426961032        2.27727135074816        2.37042393949912     
   5.45682873525005        4.32295814477072        2.49187122917591     
   3.47115225323217        7.82749348050566       0.393206635582535     
   2.94466302739563        5.98185926973325        2.22443914602133     
   1.30668343461823       0.662797808428224        1.98302799237147     
   7.25041613662893       0.640452450371061       0.347998961079239     
   7.45838024125425        6.17052561468701        1.73892291448721     
   5.15505920654030       7.531336272703463E-003   2.51796732699488     
   3.25326365409674        3.83871323055288        4.21271289276108     
   3.27713512886623        2.03959920596996        6.47038634398860     
   1.19601266941111        4.31858553369300        6.11935910495606     
   7.74319887244806        4.46935107868568        4.26265745848138     
   7.51084084535542        2.18804943934873        5.77822911147140     
   5.42832574463223        3.99353516977944        5.98093281409851     
   3.02348054569102       0.490530484732880        4.15846111080966     
   3.70912064505333        6.10808155583538        5.96606792134041     
   1.29197706170537        7.60281394814817        6.41289591457311     
   7.47401287610101        7.64748255622461        4.22853197551565     
   7.32112303724383        6.08353569194566        6.51129019807694     
   5.63378620124280       0.208306585930430        6.06498019190816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.690908790937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.817405611771369       7.015951664417851E-002  0.601878578783877     
  0.358037261748457       0.912177213892222       0.705736709309677     
 -0.835278038243546       0.966362844975189      -0.131713072150160     
 -0.173766841655983       0.688311465649205        2.03430825800633     
  9.186604571837392E-002 -0.997923877437123       0.427596444788371     
   2.25860516905652      -5.979275180899248E-002   2.99764143118720     
 -0.945112070667940       0.153549240679654       0.972207027655777     
  -1.88202110446399       -1.67719158340048       0.266818432453790     
  0.237365989032998        1.27443349887931      -0.612506459059474     
  -1.76720305803633      -0.715197665620813      -0.724255432868828     
   1.55896237493742       9.083704686344986E-002  0.266817101853497     
 -0.467916599902173       0.781457908200623       0.149922643969438     
   1.53715440504204       0.334567734499964       -1.17516180968526     
  -1.27114873468242        2.06251183813122       -1.87221052572379     
 -0.114676930165696      -0.858056959337682      -0.955598439132186     
   3.62781366955610      -4.480131122893142E-002 -0.634874877390242     
  0.292767091594798      -0.627042340314250        1.50815180064694     
  -3.34659569155846       0.592240350555547       -3.28133762232050     
   1.97973559164607      -0.361988811531011       0.146117712725018     
 -0.540049978986275      -0.825105204560440      -0.145949506055967     
   1.70536295281550      -0.862603146348952       0.839315399878235     
  -1.33276959677517        1.21778894756441      -0.129278397654483     
  0.466159385778359       1.961468778208632E-002  -1.83657600555022     
 -8.199383805288214E-002  0.312114637549960       0.667744606719198     
 -0.536367788745536      -0.773469630118964      -0.975591002697254     
  -1.25915669634490      -0.317719201062840      -0.321148964733700     
  0.148934605955327      -0.258064721881575       0.704073744202736     
   1.70427846382273       -1.30205381365073      -0.309846723452312     
  -1.07159009264115       5.288853681671895E-003 -0.628674847549157     
 -0.258948678219146       0.583416159806090       0.165490000990302     
   3.08925138365209      -0.571308744910956        1.14064603224431     
 -0.172201482817582       0.150927278695615       -1.15418699866353     
  0.629201190867201       -1.84130689100127       0.706869990893565     
 -0.370426718855193      -0.336641451942443       0.374173197063120     
 -0.393863490971203      -0.504693961987814       0.649985865306649     
 -0.823096208390129       0.108306436207672      -0.319603449403610     
   1.82509976588737        1.08522828444952      -0.110941353434470     
   1.67504633553782        1.12624590232553      -0.645634824625268     
  -1.34068806052037      -0.279125654815692       0.388969209581442     
  -5.01343460743994       0.694460639624303       0.245135761740568     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1229397885886       -14.2395020052374       -7.29908105797926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.27297480390855        9.38921683032071       -1.31297300602268     
**************************************************
     Configuration num.    724
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.370517497899950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75976812909065       3.714215156177359E-002 -7.902356287393519E-002
  5.134174726425209E-002   8.01693451618888      -0.150002232716531     
 -4.106035156735550E-002 -4.472179484499964E-002   7.90327605293901     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.44220828698569        1.42173707703194       0.492768684964704     
   6.43779991251657        1.37056621578959       0.821145323592177     
   2.62399155308936        5.51395763502572       0.782034711263379     
   2.77998222275402        1.26719542173146        4.53486505058661     
   6.61831646744566        5.42108894774774       0.751187219936075     
   6.56953369964793        1.42214265320699        4.76095625685831     
   2.72275812610493        5.23301698359049        4.80758223469089     
   6.70448864371642        5.18781093658436        4.46820605114730     
   4.63378834056985        3.25024690497846        2.85035098139490     
  0.809616009689339        3.33601530373326        2.67707181065820     
   4.73648469598543        7.33307785857231        2.62214894003233     
  0.705853933453522        7.39784985553112        2.65381461954619     
   4.63552980069310        3.29389419377990        6.67775614251465     
  0.748339753972354        3.27491298379543        6.58600835659835     
   4.57920726520625        7.37452984003073        6.59857951685194     
  0.668323839824837        7.47206578288801        6.50820224859086     
   5.10546569332286        3.71787645957090       0.785707946063604     
   4.34946327200760        1.25515271802381        2.70209120105211     
   2.80327825737025        3.56863790307072        2.60088211094119     
  0.555154928773557        3.14351041683759       0.713899942482314     
  0.861090738146492        1.31191899029387        2.84688803759120     
   6.53746787019224        3.09642366327767        2.88970202404689     
   4.37724590571790        6.99399026229553       0.694732289109126     
   4.94574709579174        5.44029308765045        3.12644300653767     
   2.59695190685811        6.80275531124431        2.96632430509340     
   1.22987856332589        7.59576233931434       0.544720535777011     
  0.644215918715035        5.15406820887522        2.40453163081077     
   6.58846310104090        7.28944251002616        2.27475339602220     
   4.15660692985900        2.93179436431246        4.76087400967681     
   4.62660423837556        1.45081196631710        7.00807311076931     
   2.77916584231217        3.60292820413208        7.03825970733372     
   1.03503479035210        3.50699369978378        4.70151705184051     
  0.496023910295949        1.36275911735635        6.60806781635644     
   6.53043122302306        3.49021861962011        6.44377768651106     
   4.67980343131215        7.82048963932497        4.35161719345013     
   4.90024330460490        5.74900755716208        6.43797169163943     
   2.51655421510799        7.52506300287121        6.29968270719863     
  0.426635444185963        7.19846113058966        4.52727967228479     
  0.756710771951523        5.29427196206609        6.88206843354383     
   6.46087359612683        7.63606838914523        6.51531845813122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.195122494202     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.20961556303665       0.515176852069994       0.993108490530854     
 -7.987067439339192E-002  0.945187165687077      -0.395441027377479     
 -5.819584247418950E-002 -0.951708993419677       0.177967641903722     
  -1.49375147964089       -1.27693897742669      -0.334051255452541     
 -0.583517334088071      -0.803792990961540       -1.78679952968028     
 -0.342784708625466      -0.956029380411881       0.159411073906961     
  0.407967520895075       0.601644475123501      -0.475919494041031     
  0.175852577131620        1.20698241309365        1.19417198795627     
 -0.289760752595366        1.36105198105216       -1.77882657079775     
  0.307062196685891       -1.14882297468287       0.346755216313916     
  -1.05513074525222      -0.141865823210587      -0.294893396226860     
   1.57360205145730      -0.359203074061619      -0.830742019545292     
  0.275031196336605       0.896899743546617        1.01196289360742     
 -0.581474300781481        2.63566455303435        1.94300130109642     
 -0.608043270894718        3.38405740038059       4.051981159331587E-002
 -0.581687930324716       -1.52511403315623      -9.552633582988822E-002
 -0.665861892016407      -0.836745329349574       0.116267082674308     
  8.587028155267155E-002   1.44437334581601       -2.19773508411899     
 -0.770136160119492      -7.433418590269393E-002 -0.725907964025766     
  0.128106186665985      -0.890484948378979      -6.327774231920985E-002
  8.507027933944442E-002 -4.203717965169083E-002 -3.167155129763646E-002
  0.439997353175613      -0.330052565824012        1.01798918999496     
  0.578675501240966       0.763227497819818       0.150894021384026     
 -0.313283893918811       -2.05712074745377       4.749768513001502E-002
  0.164136049396920        1.07054506707886      -0.149372422687973     
  -1.64706670788205      -0.487020682072242        1.09254393531446     
 -0.616427525538138        1.32187072485131       0.595597363835149     
 -6.089784374614168E-002   1.29536756451999      -4.351195445054235E-002
   1.86758522678674        1.67380791355337       0.608987390634411     
 -0.621506029071098      -0.562791754447866       0.306888802436682     
 -0.509828298136980      -0.936021796975138      -0.476492221685975     
 -0.394509251623481      -0.138059652860452      -0.520680364471018     
  0.714600913250585       0.242073968187083      -0.223296203742514     
  0.149017631449860      -0.631602367778482       -1.36590920769916     
  0.996133040670203      -0.656697885391890        2.68103545063267     
 -0.441961637484102       -5.26004361281749       -1.40803815271246     
   2.15630740728745      -0.161123042490716      -0.570216374863232     
 -0.353920195161324      -0.208393211998699       0.765758462425333     
 -0.166871893286648       0.625255570370021      -0.467418476827745     
  0.937813072786920       0.438062720479287       0.984733777174942     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4570897129883       -4.49414525089232       -37.0046202851989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.42872400479957        11.0965246602936        18.9734396240570     
**************************************************
     Configuration num.    725
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.370517497899950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83948971935056      -0.345615677828617       0.120319176684083     
  5.149454759450849E-002   7.94830374632445      -0.263516798575352     
 -4.100274662612552E-002 -4.465905314249147E-002   7.89218828249936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.64889826577958       0.988658863171612       0.626432218625752     
   6.62304613826417        1.11800119357069        1.21270774323738     
   2.58936986818930        5.39352324561624       0.781071991729638     
   2.66499747609345        1.03863653102659        4.45969849169825     
   6.73010631764239        5.06710036619168       0.620734530884910     
   6.48505045853892        1.10533743258328        5.10831937943827     
   3.03389003707904        5.07916575397410        4.97038417976478     
   6.79570561600988        4.82075863954512        4.73465474304594     
   4.44394327008533        3.19519346002646        2.48345581745195     
  0.695866198385052        3.18626944719206        2.78833678218288     
   4.67125977259244        6.91808326161734        2.69015930855641     
  0.693616590715368        7.19313483743961        2.68753023170911     
   4.63407481298040        3.10376191953249        6.86989368852830     
  0.993285640611370        3.34861837962576        6.57047835840301     
   4.90886373835674        7.17207730536772        6.76989114953316     
  0.730486317088124        7.26244270920033        6.43971254509685     
   5.02509410000173        3.53462693942989       0.806304746883305     
   4.57232402463402        1.34503248896847        2.46250937794700     
   2.69556888598554        3.21570318429707        1.97927739568890     
  0.152055188249504        3.46027506289093       0.892074408720521     
  0.627220579849775        1.20937413976358        2.99603620169169     
   6.67060210052919        2.95496665050697        3.28978755164702     
   4.35419482672420        6.66716753417881       0.602687324056434     
   4.44532714586369        5.12332364325557        3.00679323117202     
   2.79587174272828        7.18288783999108        2.86903459442089     
   1.12460704627025        7.19680328070586       0.615000176644643     
  0.631027557244692        5.25903783885369        2.60712181481753     
   6.34042312446159        7.21382979812024        2.52202355807824     
   4.36686683828285        2.57322083025449        4.83874258655237     
   5.02072946399650        1.28933632676955        7.24353819675386     
   2.84277101617808        3.28652995088704        7.12716182169948     
   1.27306446483611        3.34693569734138        4.71364369890771     
  0.974159137652552        1.27455914149705        6.38361233091794     
   6.90596792814525        3.44035315539197        6.85332353068614     
   5.04258681877643        7.31757371990721        4.50429144880018     
   4.95892249629150        5.29636638423217        6.32267007299474     
   2.74101359268178        6.96779144091368        6.36812518629848     
  0.464806023618984        7.14970240970384        4.57348326162713     
  0.959750524750623        5.27384907759463        6.45964150260345     
   6.70712691123031        7.01680567296595        7.11151763560403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.579254570708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.866715434305638        1.04106414146578       3.702758678172251E-003
 -0.227018743925581       0.721124531382845       0.247553978290580     
 -0.533528474104057       -2.18995943792663       0.380399389240846     
  1.730388390842462E-002  0.701877178565794        1.54264123611632     
  0.223302811450264       0.227729809101873       0.978770002410718     
  0.437550671664170      -0.140498468311072       -1.05642673737605     
 -0.659883187781785       0.333349600992903      -0.713356943872165     
  5.430324069229635E-002  0.387318171850049       0.181859775190485     
  0.936986766329368      -0.129035828243688        2.16854527259821     
  0.934298362419352        1.57087287711565       -1.16183489066828     
  -1.80866898849038       0.707893835787654      -0.114650017013084     
  0.116698150053315      -1.766176833845990E-002 -0.392317044366840     
   1.43757333161928       0.536358827096659      -0.202958610950790     
  -1.22073160550393       0.139146734858645        1.31135462752683     
  -1.89102955307096       -1.25565216779994       -1.92824250964030     
  0.981614736116814      -0.978470108041146       0.598377948170928     
  0.104727002208685       0.447756274141835      -0.836404452285873     
 -0.482921309292265      -0.957507959417484      -0.532309070466430     
  -1.81058129912625      -0.757674537848159       0.799083721781744     
   1.68684920224558       -1.83852204106883       0.607783598368797     
  0.517121753919557       0.378286258683085      -0.773253372366868     
 -0.634092279291453      -0.411204165071820       0.594078860342373     
   1.35585775655740        1.68381097707999       0.930936765455029     
  0.638182897937134       -1.84837266007901       0.151887287722929     
  -1.58314150708800      -0.456684096749059      -0.666807451484281     
 -0.892261691733491        1.02504201532478       0.338249208002474     
 -9.958408318266845E-003  0.792442211743588       0.165972284671647     
   4.55182915828367      -0.159056407610717       -1.47274130532153     
  0.384289158680538        1.16271556601806       0.904520106779129     
 -0.668191300044424       -1.37855629593449      -0.284950113304876     
  -1.42726931275161      -0.229236572562318      -0.641113090969380     
  4.711030423436849E-002 -1.062525772326412E-002 -0.968145681852846     
 -0.240086593754432       0.115481207758029       0.977018301410502     
  -1.52899080625551       -1.87291128700627       -3.05541665577676     
 -0.449345854339321       0.888598624540431        2.46907086379628     
 -0.286356665470651       -1.57158006879166      -1.107308408206450E-002
  0.812527367375697        1.88501341135945       7.001347450554062E-002
 -0.541578336197005      -4.943229158065665E-002 -0.460976432678097     
 -0.222412036164692       0.381568551784556       0.277730714049462     
   1.01213005072891        1.13282890598948      -0.421711533811223     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.6085550294738       -15.6102716737075      -0.546565237466888     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   35.2363803690524        18.7813914715489       -11.7220492227389     
**************************************************
     Configuration num.    726
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.370517497899950E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87618455325777      -0.388597037999624       0.204719105557000     
  5.133449851517639E-002   7.92333519742056      -0.263021237084406     
 -4.093675046597512E-002 -4.458717195729878E-002   7.87948537440870     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.73702431235777       0.954070476039988       0.699650841873079     
   6.66557200587419        1.07209053579664        1.36171166357912     
   2.56769948393116        5.28994342424332       0.824071698409606     
   2.60186210421281        1.05266578793545        4.51316200463080     
   6.77533621635897        5.06421906660595       0.638087787296882     
   6.51566195889443       0.996445718110732        5.16429887124132     
   3.10358586872902        5.08162699082562        5.01078229061859     
   6.80660262737394        4.81945758125224        4.82888312795687     
   4.51855079908977        3.20052241766623        2.47808918812148     
  0.686243620797367        3.25929725928642        2.73750704556495     
   4.65053558659876        6.93625982365982        2.62295658882328     
  0.588877690501285        7.18319610196694        2.74270282445425     
   4.63573995332194        3.02579683161422        6.94901340120585     
  0.911951035981848        3.19955609266107        6.55132169969233     
   4.87496664927526        6.98698504083561        6.80311731192457     
  0.822832967554617        7.21727671381718        6.57382469569240     
   5.12488852485324        3.58814013480223       0.771448336228560     
   4.59770145280212        1.24150107663900        2.53424257770955     
   2.60659021543370        3.10414835695836        2.14122732991787     
  0.458872372682968        3.30967351238238       0.789113303656614     
  0.716632066314726        1.23712014060575        2.64485524615890     
   6.54555094518423        2.85611566786589        3.44686450419290     
   4.46895483057210        6.74004259617156       0.842526079770520     
   4.46767929731894        4.99063587910434        2.90027147032589     
   2.53334288316149        7.07069547530166        2.79081389994769     
   1.22399476293731        7.40465847622154       0.571447926203562     
  0.636772846978055        5.27635588811406        2.75241507824229     
   6.81021767161958        7.08720352530415        2.54557222892208     
   4.33210442214540        2.54075104839874        4.98794534031752     
   5.01829638976964        1.04635151544997        7.19625000566624     
   2.87830114423889        3.33502199777245        7.22723728745002     
   1.23702403226181        3.26303944338387        4.66915709604908     
  0.870971617003448        1.36452726134303        6.56060648456341     
   6.53312949378938        3.28987752925739        6.79103146096418     
   5.03847985165828        7.28508089049335        4.72511831785209     
   5.17919077235465        5.25533497600832        6.45710918750385     
   3.00456238805892        6.94361891744915        6.29121289662377     
  0.478773496584332        7.15510812134354        4.66955641402232     
   1.06458662783088        5.12785676245359        6.69998805400384     
   6.95655115434365        7.11209092692910        7.08405155116958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.510142656909     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07643551665627        2.66801752765124       0.459999374466258     
  0.418187091990843       0.871552098603017       -1.27411263730591     
 -0.390358839080056       -1.53095824837919       0.882509090550691     
  0.161299635711975       0.430884184880547       0.370139956992776     
   1.07636173200385      -0.190989021578356       0.369425115205428     
  9.218492537722965E-002  0.558467049335086       0.136778077635390     
 -0.944463995151993      -0.988256827612011      -0.834752684131264     
  0.398365902641920      -0.406856036614919      -0.398696577923410     
 -0.108612193067990       -1.20139163880123        1.69618774635796     
  0.622004453899105       0.334744744351900      -0.477819460744230     
  0.183230771933978        1.50399120738313        2.61624467918548     
   3.63287984783025      -0.106266081380158      -0.204153859380993     
   1.71578189775616      -0.761571264818164       -2.63207075893677     
 -0.728572254790407        1.14320755057178        1.82852779084692     
  0.707764068804889        2.41892856143482       -1.20315720184291     
   1.49493564378254       0.282879769409084       -1.27184975694318     
  -1.03704402497564      -0.536442969226464        1.90055947873691     
 -0.501197050425784       -1.14929377018940      -0.202545044188335     
  0.952810629539281      -1.668191811471766E-002  0.579960388273923     
 -0.909400980139114       0.157001017574008      -0.130943671807028     
  0.612440836797376       0.668318133289418        1.12007171531440     
  0.944998483676901       9.792038193971304E-002 -0.659112186326222     
  0.535866245551641       3.591268028833466E-002  -1.95524989228295     
  0.430941773197044       0.735799966233861        1.08417982378692     
   2.33451127669384       5.994201643374028E-002  0.483388428247429     
  -1.28290373721865       -2.02443556535231      -6.228248188327600E-002
 -0.472931762120432      -0.326065021377793      -0.707293994029005     
  -4.45408998096278      -0.623446879629387      -0.757741936949783     
 -0.140025610781985       0.894634644238385       0.601117552609867     
 -0.930170413139260       0.153061031176334       0.699975906045149     
  -1.26150173485676      -0.279045898574929      -0.516070538966358     
  0.121493391655498       0.303862619763781      -0.140698077531345     
  0.504808624768482       -1.32407858496727       5.124658076131192E-002
   2.00316767690286       -1.14058595195433       -1.90790027459545     
 -0.375202203864203      -0.740321384158271      -0.896898631101187     
  -1.80296564266827       -1.67225067718191       0.133266309418288     
  -1.34165242135558        1.07111638575175       0.795039642783017     
 -7.813413859390653E-002 -6.627879726658135E-002 -0.166943371162824     
 -0.833946009488214        1.03242600959490      -0.208699377876104     
  -2.42306302291767      -0.322903222467784       0.805515757545744     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2874572492185       -18.0378504933386       -5.16674334955638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   33.4801857604801        25.1727955696506       -12.6550739291618     
**************************************************
     Configuration num.    727
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.393281850132927E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96677746856037      -0.372786754790872       0.315691876739707     
  5.113634312334217E-002   7.89984457452927      -0.253333508605524     
 -4.069556632600521E-002 -4.432448088877529E-002   7.83306237107642     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.90441726570937        1.04439697129956       0.844675440788830     
   6.77149602515012        1.09947316810514        1.48669852164447     
   2.54710379775873        5.09299955167984       0.932590218527123     
   2.53905803988148        1.13668907918816        4.61684991193585     
   6.88666827302508        5.15205147673667       0.694655544552992     
   6.60000669448847       0.934220106693797        5.22821957287839     
   3.17608548618884        5.08538698530736        5.03146106005139     
   6.82989918186572        4.87889798580464        4.91074193183019     
   4.67587648433629        3.12701835132391        2.73170522110423     
  0.778950894942317        3.35904701000106        2.63444349598365     
   4.68474872997497        7.08390086841919        2.74186624323232     
  0.713151559788206        7.22552463544213        2.69682003429579     
   4.78898133826068        2.90594648208913        6.88347572759143     
  0.778144436483319        3.09303374396161        6.69057250210251     
   4.88159025756622        6.94649488283866        6.72255063736239     
   1.01612188991047        7.20955973841129        6.59327953560088     
   5.09239886593248        3.37484311284265       0.893659562461451     
   4.45837435287728       0.983778847327810        2.58597204077754     
   2.89053031245321        3.08658423328584        2.54732844751461     
  0.516794625516689        3.19230820671896       0.673982083471088     
  0.837696153105979        1.36052425523276        2.65240994611579     
   6.61204976430892        2.76100669234912        3.23451662201527     
   4.72413438562857        6.87560044210982       0.693527946904425     
   4.63929666283060        5.12702746992351        3.23787337909008     
   2.76068589547018        6.99846495155485        2.90574639250228     
   1.07519330009809        7.14258665381119       0.741103747119729     
  0.546845973784697        5.24457302272835        2.65230661399823     
   6.53216885450569        6.79787741620469        2.40854274515070     
   4.14048091338464        2.80850320584667        5.13079933862240     
   4.83312983417131        1.02151481796547        7.31402152762193     
   2.69817815944347        3.30334497263310        7.11213407012121     
   1.10382632454403        3.19413597272688        4.62643155342614     
  0.917909618728596        1.11275960233938        6.71213601740497     
   6.90547848174568        2.71489406372427        6.11648384907972     
   4.97441274344570        7.06298993223612        4.68530488059671     
   4.91179061972987        4.78490883677162        6.63547960087493     
   2.83252371221700        7.27854075025179        6.40635643149699     
  0.443184165032922        7.29314241206638        4.61560872245456     
  0.852502581176651        5.30853934448414        6.90616636434559     
   6.75541278260848        6.97749284244126        7.23820522485277     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.269027221606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.867857268405616       0.341064023538831      -0.126727883449965     
 -0.518755863188261      -0.959244814083433       -1.18848116117739     
   1.01973007832999       0.389251463861344       0.303649833472954     
 -6.001479642098981E-002  0.387587125361083       0.169686377394833     
  -1.07814853770707      -0.221616962480565        1.63387462733784     
  0.129157869521337       -2.72425783123381       -1.59711854172782     
  -1.14692286237879      -0.610394776869474      -0.751639930629644     
  4.097152342232231E-002 -0.418594899062444       -1.20566742744501     
   1.27340724281532       0.224617988957729       0.906985773801176     
  3.473405413825235E-002  -1.41623454865957        1.89181720534261     
  0.433929055184232       -2.72079008795957      -0.292038628116926     
  0.109517256021260      -0.305454352607550       -1.34702598590543     
  -1.08963934099930      -0.362138778229533      -0.314898976475817     
   1.46896221846409       7.963003021917425E-002  -1.45376601871850     
 -0.520868642301203       0.408370179188479       0.281526172420488     
  -2.52663588530111      -0.654693648235821      -0.248530439018462     
  0.604463658453513      -0.146021642552341       0.903527135552239     
  0.932205341028511        1.95470411794353       0.449642213398786     
  -1.99516996042344       0.523373021096339      -0.737908445017201     
 -0.895856565163578       0.437638936689528        1.23685383687529     
 -0.219691952369938      -0.639445937366578       0.492772124178264     
  0.137179808659768       0.285773545454725       0.438600091143483     
  -2.07284422843885      -0.775945257721886        1.03034440142237     
  0.564459283122368       -1.56206985931126      -0.458905674504916     
  -1.12289095171193       6.023010377430559E-002  0.331408663043352     
  0.617501364597986       0.435490300502543       0.676177396741117     
  0.120407342372273       0.181071038473299       4.147504807314979E-002
   2.13187918138459        1.03234436932642        1.03204130982838     
   1.17373499002055      -0.409169874083966       -1.75240665206078     
  0.477100549511953       0.551124159015447      -0.672626060660264     
 -7.180329578194569E-003 -0.162674676321393       0.484907754408939     
  0.621177456117747       0.506359124201451      -5.570922828872400E-003
 -0.302933279849376        2.37305154165372       5.238970785148079E-002
 -0.762488434822070        3.55062467347421        3.28143514664499     
  0.134168655549194       0.691047147873552        1.65150044738947     
  0.963880564005583        2.09271522345084      -0.898176578460387     
   1.38957257027435       -1.03102190921328      -0.478615929749258     
 -0.154216849858896      -0.270698361966175      -0.665357719140500     
 -0.146813783921435       -1.13560026073376       -1.39412232435206     
   1.10271258301425       8.348541934506690E-003  -1.68856809205542     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2817101989910       -21.1071351625014       -12.1777987660393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   28.5209389303760        35.1403725476732       -25.4452241150351     
**************************************************
     Configuration num.    728
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.393281850132927E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02564810585996      -0.155788067897065       0.420154073348303     
  5.039265888135139E-002   7.86882338065625      -0.147122308032868     
 -4.026912068939772E-002 -4.386000814209683E-002   7.75098032698065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.06862710225841        1.36610022757756        1.07084086745104     
   6.82350490274977        1.25097325753376        1.41545592921612     
   2.62784975195694        4.89733421591171        1.10947592174869     
   2.45925244528248        1.33988426304487        4.78705871849132     
   6.90265993139629        5.33151118955596       0.970361715263189     
   6.73271717712295       0.958205718466367        5.16729438866395     
   3.04558721574156        5.14106966364103        4.99719811828078     
   6.86639740384137        5.13291025989946        4.92182805122380     
   4.98116811697436        3.08546010694894        3.21539234823612     
  0.704092040150660        3.22005132556074        2.94722455506530     
   4.75363237087019        6.89200839992650        2.98744263654915     
  0.867821997042979        7.13178596822921        2.63984966212574     
   4.79365307979420        3.16600618233490        6.87906421978303     
  0.830679589857987        3.32695902953954        6.67583221845504     
   4.66579536124856        7.09042570893757        6.83297236668167     
  0.721389942235097        7.25287141188792        6.50898516607068     
   5.22439695353125        3.17859207707556        1.26152803191774     
   4.69640152628545       0.935997308039093        2.90145628117152     
   2.75158334236377        3.35846389504101        2.66762080935227     
  0.449200200835301        3.33806338292960       0.764205114669426     
  0.844291175485002        1.34401040687508        2.83597430687548     
   6.93317703972699        2.89158207641677        3.74348348303877     
   4.18447218240694        6.75425164083909        1.29109501275135     
   5.17728809623781        5.06682696481717        3.28657391324598     
   2.76674867920788        6.94052040646806        3.41185880225712     
   1.27485920489789        7.28556712845227       0.529534445093595     
  0.558772095368943        5.23992342612145        2.65458758925459     
   6.95136098994596        7.31734309726321        2.75498895761177     
   4.55032210550691        2.82262251231630        5.20640612529367     
   4.90535002858487        1.08773004213414        7.06104659033604     
   2.89768470962043        3.06945389393550        7.25111819234261     
   1.41104345810956        3.36207454884526        4.81017166191273     
  0.697359491344896        1.28277579373471        6.75654245242865     
   6.45559217744009        3.35813806331597        6.88960082553537     
   5.19280770324395        7.31947210427863        4.73704496863998     
   4.89426521718132        5.19054544012355        6.55138375083286     
   2.81995006322682        7.17507073183992        6.27109805735259     
  0.488764220901301        7.27675862089935        4.58114793528880     
  0.772770349878960        5.17724164474967        6.27731321126692     
   6.85170633769526        7.05000784657619        6.90056978984945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.282221033027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.268822683220732       -1.57496164759323      -0.133213816460832     
  0.388113838879429       0.383471143947963       -1.13540080520206     
  0.208796743878931        2.22696690590073      -0.469050001390711     
   1.45295602819258       -2.25376426084621       0.469689661755544     
 -0.344525688397790      -0.857449499195381      -7.614616305277948E-003
 -0.106626556120202       0.344907511956571       0.686469769475001     
 -0.622220738430026       0.804742356682584      -0.707591949256507     
  0.279289558082441       0.590463854273642        1.06624910216077     
  -1.18631181981365      -0.380008878089146       3.450120030769494E-003
   2.08962371102804        1.11476080255676       -1.36753355551630     
  0.172496731709006        1.26028257202171       0.766395252862853     
  0.227650134308032        1.12016234576514       0.628875809796261     
  -1.73901594689329      -0.926077706450674        1.94525370848619     
 -0.281775482824013      -0.996799664567088       0.303999495015232     
  0.509801092358667       1.514337935422608E-003  -1.08805225008859     
   1.90297951187551      -0.552307804417521      -0.292947959064219     
 -0.386353054088188       0.448140958371386       0.858308115861542     
 -0.326626473878437        2.68165231345496      -0.665015640677140     
  0.658773640021311       -1.01065328211361       0.538223446126799     
 -0.344793044552301       0.523514556937025        1.31233996356596     
  0.682131625648626      -0.624851412090254      -0.151796655926903     
  -1.47696946500735       0.161479169016182      -0.502382640985431     
  0.511786597027900      -0.326847994596379       -3.15647981122341     
 -5.759018442989514E-002  -1.04652206344881      -0.145628531292030     
 -0.309225736735042      -0.329945937084393      -0.754470717893841     
 -0.931962058350131      -0.917121058101362        2.49932174843560     
 -0.215201885838911      -0.451165968341007      -0.274584993108642     
 -0.146999751040917      -0.997756252724275      -0.883525216695817     
 -0.666833860162711       0.283567270901064       -4.08202350821291     
 -0.122774213270489       0.356157632445347        1.35615563072149     
  -1.21577996481685       0.780855428473191      -0.160003757910607     
  -1.02850225003962      -0.821255992996882      -0.266318386945764     
 -0.229449550722556        1.58068126117191      -0.910916660772624     
   5.40107723630053       0.403055352020757      -0.509840490779054     
 -0.478115776808038       -1.27519714030837        1.96270785092530     
 -0.794253351247767       0.188669702013196       0.449707217687421     
  0.145020469257104       0.216350114820921       0.106389438073417     
 -2.240438369576847E-002 -8.015565267496280E-002 -0.645469457553819     
 -0.167747982687490       0.424003694018392        1.58327582912965     
  -1.15864788038078      -0.474330066044746        1.75312060114649     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2083683286489       -7.72534619034125       0.122416003463094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.55409863528761        14.8565026155804       -20.2643021828734     
**************************************************
     Configuration num.    729
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.393281850132927E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03148679194184      -0.185840718644698       0.294365458913449     
  4.931861768504586E-002   7.96650293690817       0.180450617763759     
 -4.032260971535236E-002 -4.391826690389847E-002   7.76127586809806     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.19433917152964       0.850276580396017       0.959358605979872     
   7.32641941224806        1.20287585413504        1.46971077187166     
   3.24740410034038        5.01353692764553        1.36556876882496     
   3.01292406823937        1.37771050807749        4.83610937892723     
   7.15415499955059        5.20448868517551        1.17608514370151     
   7.08947332272057        1.17461649480448        5.30451295030737     
   2.96501054953814        5.69534926018102        5.47979280228721     
   6.86642104135167        5.06922891299371        4.87979931964083     
   5.12913903315847        3.09003108961422        3.22625998072854     
   1.14532588118714        3.33149245082301        3.12161757906088     
   5.15051502766632        7.16013804494321        3.29361634859161     
  0.991882342265204        7.17598399673065        3.17603343044930     
   4.98793435772825        3.12151707193132        7.09085380651491     
   1.06013532671484        3.26370819774902        6.97593134088112     
   5.17556761752255        7.15064902195586        7.10515619981775     
  0.837609869752536        7.30882050615710        7.05116491971759     
   5.55603830024404        3.12204385117135        1.24614869891057     
   5.41450692824610        1.11639551424908        3.31570298142177     
   3.23437352217460        3.15807862288082        2.89684739338561     
  0.780447048885538        3.35603468698717       0.945120417128696     
   1.05023640682404        1.47254032773530        2.99532207166971     
   7.07967190711907        3.13533557238355        3.46486905457159     
   4.66691344558689        7.14262369012313        1.26365375241708     
   4.93601537231178        5.11932663741448        3.17713460190002     
   2.89966726319325        7.29201429337892        3.32203976847469     
   1.51577583732735        7.25903339326232        1.16985645489519     
  0.894717397533708        5.30062801326437        2.88376778695248     
   7.04456964734391        7.01953105940522        2.92825174125487     
   4.84740535950104        3.05422069570791        5.09844588522898     
   5.48619632785669       0.970834720471870        7.24903154692349     
   2.96796874124131        2.79337073960751        7.17617728223107     
   1.20356553551166        3.10313493740553        5.10496347358866     
  0.494958748638387        1.38508368489472        6.70802229273504     
   6.86223501308796        3.37005824046400        6.58905333549652     
   5.58726417338000        7.13422890304236        5.23327342145883     
   4.58405705355712        5.07355788186632        7.06361347057038     
   2.97713171906927      -9.839620302592575E-002   6.49754713119716     
  0.526208810594034        7.10925744725627        5.15036241392434     
   1.34529113101898        5.06752038926428        7.02098127583401     
   7.09303054262552        6.94957706643639        7.62985260152989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.368425932698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.498943412393390        2.19508522933405       0.600247991138127     
  -1.02658993463431       0.505547601824504      -0.314142234352211     
 -0.728975344441616       8.362713252844285E-002  0.194773566154228     
 -0.274648417873226        1.83202875388239      -0.568788098028578     
  0.272920166524455       -1.70415954520473        1.03611182715286     
 -0.674430710412949       0.988281070391590      -0.954771867493528     
 -0.210805514734965       -1.06504568318390       -1.03711511922401     
  0.252082963287983      -0.784591062954248       0.724505888821474     
  0.446632295569750       0.216000086851891      -0.178942934480018     
 -0.506213550684264       0.264928267513632      -3.515443583331834E-002
 -0.573234102866376       0.144158895389841      -0.839810618687329     
  7.224806414785040E-002  0.449697560001083      -0.678485114847985     
  0.326723850493044      -0.489150068542530      -0.473536909672123     
 -0.363154870349725       -1.75013374891053       -2.28377285527275     
 -0.919732907549810       0.636640386790525       0.441557349439431     
   2.12035808882134       0.979371588527348      -0.788937214651887     
 -0.782694161905779       0.515043544358492      -0.258110911982286     
  -1.24527800880838      -0.609265339651192      -0.774434673195443     
  -1.25166931797401      -0.293882310990083      -0.610680083044580     
 -0.356011651911254      -0.411293651902519        2.82002883358908     
 -0.325278116158858       -1.99179906600809      -0.272129559788716     
  0.715316860620125       0.110218534249321       7.723522363945576E-002
  0.929598440550030       -1.56257465106155       0.153499948003729     
  0.509151782638288        1.02046823347920       0.252149962026240     
   1.48524520153282      -3.684494073912318E-002   1.51963305774449     
  -1.14668388193976       7.972307627520547E-002 -0.737817993987024     
  0.221189403795811      -0.233514620210334       0.700330877811378     
  0.732749361221563      -0.256729434561891      -1.002930168331385E-002
 -0.658231661510276      -0.189633741815874       0.315633804132258     
 -0.294028666922665       0.827348118434784      -0.491563424002463     
   1.05080363003309      -0.113179139244316       0.603677621865320     
  0.890387273047591        1.16623753088922       -2.03569611557648     
  0.826861190596365       -1.89638878923765        2.07446873313893     
  0.520480525029939       0.588976245431323        1.16592794826288     
 -0.501942727862957      -0.552482659350557       0.650661944349508     
  0.287009616595900        1.25080504413345       0.195675990716006     
 -3.753165990581223E-002  -2.36594268965922       0.163281912402629     
   1.14766531047809      -0.126951370459382      -0.615939116167076     
  0.483963017065222        3.02217610032134       3.884987235236985E-002
 -0.911671425201622      -0.442396741239975       0.214759000497915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.2522942425646       -30.0592586307471       -24.0715046404595     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.95412355078852       -24.0210074991776       -14.5151059208611     
**************************************************
     Configuration num.    730
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.393281850132927E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01495356572239      -9.987135662460345E-002  0.240049802529164     
  4.942140800293476E-002   7.99414867267224       0.194325258596739     
 -4.015051928095983E-002 -4.373083078103027E-002   7.72815198685508     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.20724776007022       0.888487191482806       0.936662982904112     
   7.36129916938550        1.26821350949730        1.48097530694654     
   3.20893324920484        5.10463463398219        1.39101086781561     
   3.01651856384324        1.40512352008173        4.86403746856753     
   7.12019017148321        5.29954922408638        1.08309116419175     
   7.07802475563733        1.27494570888841        5.15250152916960     
   2.99160559831884        5.75248876149746        5.46642569432348     
   6.78622736110923        5.12212090551942        4.88253969033944     
   5.18519234562969        3.17512154418758        3.09535680072617     
   1.06294202870344        3.35136181933467        3.16532477839480     
   5.29214987802432        7.16519475614003        3.35908796816637     
   1.01996326775722        7.22669569400205        3.15792614416556     
   4.98126917488931        3.27392755670471        7.04647334781732     
   1.02618422588244        3.20836091844782        6.80905535126868     
   5.21501774957665        7.26262196129268        7.08937827189289     
  0.855995079838097        7.39101241304268        6.99052280179001     
   5.58482314991747        2.97810111758501        1.31441790548257     
   5.34390788655189        1.02278571540859        3.04673902808549     
   3.11987737655541        3.17666757250289        2.79343850657517     
  0.822899230177407        3.34399167671682        1.07122796367750     
  0.890825042198071        1.43433620123904        2.99022538981580     
   7.22053254474847        3.12875539436379        3.62861849944895     
   4.87011587497576        7.07255945531571        1.34835814611272     
   5.03213736430796        5.28706945043754        3.22615065989828     
   2.96174987969351        7.47961325345669        3.40711210738562     
   1.43877066618986        7.33429594263182        1.16286881137993     
  0.865669334788740        5.21540495972868        3.08645508745026     
   7.20501641179699        7.02945519142330        2.60478203627265     
   4.92189097936935        3.14352227064012        5.04001405216491     
   5.49900929994440        1.09272489752081        7.09843067235254     
   3.15377014606096        2.59135297972228        6.88840873339068     
   1.35922376088146        3.25528062096168        4.93829768269928     
  0.612759319015167        1.21192580472971        6.73949873539252     
   6.92186594903353        3.47868804543491        6.59686401086759     
   5.47952192156834        7.40988685510625        5.22448251279432     
   4.50751208967170        5.30806458617559        7.06899546677094     
   3.01712194432212        7.71977989924088        6.59088905215926     
  0.634532256518959        7.08146905635898        4.97351845446338     
   1.38527627477649        5.15909879760048        6.90124651055286     
   6.99325343370856        6.88954428713483        7.28668136036250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.975495550745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.644068179790586       0.729520908805772       0.805846999866501     
  -1.09967806671523       0.256413004341844       -1.05821879601436     
  -1.08358711264153       0.423189746756903       0.518662106528726     
  0.678565917792465        1.05259984217334       -1.42063396581472     
  0.678873828901213       -1.31737333118567       0.708837275035191     
 -0.815237806351098       0.247125711565573       0.228083924157096     
 -0.819949023431371       -1.21435726438521       -2.72578189538516     
   1.40296257592753      -4.735683659477621E-002  0.843657725627684     
 -0.770926144847919      -0.170818226552035        1.83266248357418     
   1.18225033392308      -0.472431212043556       -1.67774173087741     
  -1.37397171244540       0.857911305537851       -2.72769265748001     
  0.492742578419096      -0.583686958681974       -1.04635759782028     
   1.02580850319294       -2.20449115550032      -0.713833533713574     
  0.129518074686221       0.212414657211469       0.250052452127171     
  -1.79347802826602       0.822253562209017       0.272638626236186     
   1.59649459052599       -1.86596314909226       -1.02385259140718     
 -0.873368214708238        1.95303204442987       -1.60878366046716     
  2.577929260860415E-003   1.54003964440238       9.934468207449458E-002
  0.874715268333736      -0.168620927745825      -0.577662109085677     
 -4.535225156519575E-002  2.418404067417050E-002 -0.727310958524961     
  0.525715315294971       -1.83537989679193       0.381977704450732     
  -2.11094665894093       0.258087147255397      -0.811513207033522     
 -0.607595390935880      -8.486905702732403E-002 -0.361497951653966     
 -2.052730352311238E-002  -1.40396890558896      -7.409424598873307E-002
  0.576588055418687      -0.525197540292439       0.441782354469577     
  6.283415610451620E-002 -0.139188735739302      -0.561986562553530     
  0.480145742550829        1.36384932336171      -0.266538003450815     
 -0.482611641168190       0.493406730716257        2.00667622363679     
 -0.397417096885109       4.538335820824274E-002 -0.420846528115186     
 -0.284178468228291       0.550791431189931       0.259139429839521     
 -0.467664267263126        1.12712465154623        1.83253893925444     
  4.548459477606532E-002  9.675768598824101E-002   1.47450630734334     
 -1.487832658282845E-002   1.26002710824995       0.258836124528284     
  0.489401783161113       0.397032921021654        1.01091476158426     
 -4.174738651143273E-002 -0.987145237821078      -2.727439273285252E-002
   1.28424433985882       -1.03170916366815       0.721193964654492     
 -6.294957596035838E-002 -0.296994760793299        1.27840651012914     
 -3.351297900079305E-002  0.887429331936018        1.23480944703352     
 -0.390221744299231       0.422101498480243        1.23246198320627     
   1.42276934922774      -0.693054623542904       0.137384689682971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.3660115552381       -13.7787787513024       0.542357656691710     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.94756948218096       -21.9569065920384       -8.15574222211278     
**************************************************
     Configuration num.    731
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.393281850132927E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07331377719597      -0.113158434725069       0.387013860076646     
  4.864451866802424E-002   7.68356481304369      -3.478957773212072E-002
 -4.214743197935448E-002 -4.590581264579897E-002   8.11251675010412     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21417613009675        1.18817623306562        1.27197738423342     
   7.14703926836013        1.19344333451594        1.37329221191699     
   3.47904922435046        5.24127502906451        1.15766577897401     
   3.21044915174204       0.960278252327060        5.40012432112622     
   7.47213201473145        4.97253576653405        1.56233329924638     
   7.17006295739236        1.30399632160552        5.38718302922286     
   3.43213622766076        4.68250462393265        5.19645994037454     
   7.43231491939899        4.73023708394084        5.91767107113588     
   5.16847875777148        2.98077473454248        3.24313259552964     
   1.24920710128604        3.14370474723376        3.26207567911020     
   5.29907804561669        6.76649975486183        3.36368166799126     
   1.36173361392730        6.90822568127446        3.20942183260690     
   5.33395729044247        3.01618031639283        7.31405795395276     
   1.20223236631215        2.94140926449075        7.32596642780362     
   5.46817663875370        6.83431073209021        7.19650818544870     
   1.28625380736127        6.97080189141619        7.14336955613903     
   5.12059465815749        3.19047898183941        1.39684528214406     
   5.06552250283617        1.22284755795102        3.06318289321489     
   3.15685506407133        2.84543426833697        3.40193367580622     
   1.24114032294830        2.82870348724938        1.15322609156395     
   1.09596341985838        1.10302941126972        3.27923494699515     
   7.17182006368934        3.01712222407646        3.17770454270657     
   5.56979148615662        6.58585202100183        1.03255487206157     
   4.85969734355616        4.77384881371452        3.07225315340039     
   3.20472992449978        6.86946754916397        3.19428492878170     
  0.850406199754315        7.09997318734951       0.919726621623632     
   1.18769477722169        4.97670373820481        2.69583917770729     
   7.11970282853754        6.62886413660109        3.49784361470256     
   5.26074714161508        2.76155409439242        5.22957333089700     
   5.46471650164362        1.08330145505574        7.55336145583651     
   3.17585953673565        2.63554395521816        7.44152929894346     
   1.34659763098041        3.09444159932661        5.22823288308477     
  0.941792590098863        1.10672552198666        7.13475358701396     
   7.22312252586389        2.89222915185768        7.49531152397723     
   5.21951351174281        6.96003904858576        5.34307216598150     
   5.20873621173094        4.88706175254285        6.82679741847988     
   3.31494280228069        6.90056709057171        7.49098993647346     
   1.64126791057430        6.60373403932234        5.10606870320376     
   1.49041164367229        4.73974437865348        7.42064175695289     
   7.39368182384290        6.55816337102136        6.84249745646539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.843132910646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.138804770145157        1.14788930858132      -9.694296016865385E-002
  0.460170807636814      -0.229963272381098       0.400192230068501     
 -0.502610762805013       -1.36355307638894      -0.413840451848975     
 -0.221633748993056      -4.528170621071685E-003 -0.337928396434234     
  1.923681464123475E-002 -1.565063303062409E-002  0.462197782611329     
  0.459144192064784       -1.34835927711366      -0.235018952637321     
 -0.622428123074949       0.674592532713525       0.114138361013134     
  0.958019836004377      -0.778622397921874       -2.77233489492386     
  0.442481320030330       0.989234945465540       0.991111326827749     
  7.174267308452720E-003  -1.47755881960174       -1.50993567063843     
  -1.12820253087747       0.257410166456381      -0.322497568863174     
  -1.77502019828244      -0.489195132348899       -1.17318170811910     
  -1.78691758196868       -1.47462556849418        1.11608029771553     
  0.736167202570754      -0.162181127159650      -0.380836598906069     
  -1.28345510642948      -0.132282755520269       0.529979666461725     
 -0.115465365648529       -1.14916416475956      -0.537298824448320     
  0.194654288099360      -0.254416329544050       -3.46697566433735     
  0.802277634694807       -3.86753224675363      -0.175492919580267     
 -0.439298206013397       0.234206941803204       0.396293874838547     
 -0.202320754235284      -0.545140497965836       0.194962096824940     
 -0.368740770818300       0.170038867405210       0.695542851735828     
  0.136909407685699      -0.204066357453986       0.803049802473690     
  9.005824309892441E-002  2.457886465779616E-002  0.648663272621869     
  0.739560061723695        2.97375872003132        1.83976187287134     
   1.38279538716705       0.377092112715700       -1.15784941211121     
  0.198233357324518      -0.107803644340472       0.572753915393674     
  0.771017717425050       0.350539244513505        1.05342223159253     
   1.06100006399512       0.166969065451883      -0.125182846768343     
  0.213231033197744      -0.184903790753099        1.14137480061520     
  0.144182299560178      -0.536243166523099      -0.103341740983817     
   1.03282010900909       9.442855085338868E-002 -0.770108095385414     
 -0.607357080519553       0.431408003261981       1.148115120292920E-002
  0.340905076378528      -0.496453045181637      -0.940952326011923     
  0.452225927082860        1.16641124998403       9.613107335957828E-002
 -0.934420427778236        1.02890282350217       -1.06595246619200     
 -0.278421746751088      -0.341820693028406       0.963316592486809     
 -0.291946938771643       0.877511061663635       0.302042545292222     
  0.306884081223412      -4.074070270356064E-002   1.46521664768303     
 -0.538167584897936        1.94614781702776      -0.175606323882044     
  0.291065672956546        2.28866149116405        1.96272431731493     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -84.6150910435799       -9.97204798542489       -74.6685646055243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.29554132979922        14.8271474899838       -24.7827659329078     
**************************************************
     Configuration num.    732
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.442420877795644E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95480569688282       0.119792609131543       5.431832903457598E-003
  4.941122558817686E-002   7.99308559528188       0.194999124992405     
 -3.967028541376650E-002 -4.320777338740416E-002   7.63571681092057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.02503388253319        1.26792283133803        1.51179070485220     
   7.05164362369333        1.28061276835958        1.36763272739156     
   3.06858879053263        5.33671839654230        1.69079077026864     
   3.54733729068715        1.10457027860197        5.25697069644060     
   7.14843867438384        5.32782706634310        1.85088442381101     
   7.09058232720914        1.26775772269961        5.33000027625451     
   3.32020077577351        5.18054341964787        5.59705671070870     
   7.29998242009387        5.17568213863865        5.74016277861131     
   5.19485648831028        3.34388867505638        3.53243716830267     
   1.32598640419455        3.38123193370455        3.46772593901683     
   5.09236582670444        7.38801805022779        3.55862532707747     
   1.12776571718041        7.29368826852380        3.84007086499371     
   5.09307129418697        3.18481039241496        7.42391528348461     
   1.14975570545404        3.08594895846208        7.26001296099846     
   5.30381811128489        7.23603099995324        7.39191969565504     
   1.34612000945036        7.13521929968953        7.30156453069091     
   5.21061434722469        3.00102040153169        1.66702930135087     
   5.51548763801493        1.31410115725683        3.64370638207140     
   3.18929025693446        2.93082503511813        3.22803701226266     
   1.14049908801323        3.44915965345520        1.52766231000413     
  0.402202475379755       0.913307773445879        3.15732292311749     
   7.35800654879580        3.72009374343880        3.46804325995509     
   5.48425678085846        7.32851517433478        1.70594011401805     
   4.42517193429251        5.17301674653406        3.40826428775975     
   3.14191063869755        7.83614807858229        3.43830502070815     
   1.14960828822113        6.66455619483983        1.60597567026514     
   1.42998111375025        5.25234058214685        4.22901769530794     
   7.10563993802671        7.00518983469831        3.98136524604645     
   4.95755069334435        3.20792782299188        5.32635996614357     
   5.23427479629175        1.27591241048301        7.07486622309892     
   3.20378806993147        3.45329119933466        7.67626490047995     
   1.57151985903217        2.82551278792705        5.36355851535953     
   1.29576976073373        1.26269740122283       5.013025237861989E-002
   7.21484536525211        2.84223159686469        6.85643459010827     
   5.09970073709782        7.01388341659420        5.32949099029999     
   5.47503593959328        5.17258919256299        7.49827073104817     
   3.23795884321567        7.02858167922925        7.50850910005940     
   1.65164360672059        7.80265275277992        5.57199833420126     
   1.09983905095066        5.10980947105717        6.99934525275459     
   7.28245576099231        7.25162996348672        7.36460068924152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.103980249536     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.590677185479559        1.31481792540212      -0.568028749587097     
  0.150162140983718       0.140753736956259       0.174765893079910     
 -0.383939045999160       -1.06914468747186      -0.821871295042073     
  -1.42161555390971        1.91399330095271       0.450115151812434     
  0.315792240609794       0.681208105154774      -0.312619103518866     
   1.61027026891561      -0.973136553282710       -1.17521387272887     
 -0.202937215169078      -0.742757685168872       0.435642424173590     
  -1.24353931709414       0.269643682782892       -1.77554283372755     
  -1.41524022413863      -0.960723989694310       -1.58051851657598     
  3.956126931849122E-002 -0.400044554991003        1.33549661231749     
   1.24190469999894       -1.23204361297514      -0.836675645644490     
  0.504719807812866       -1.11439756034534       -1.51687729582239     
  0.813127983047135       0.598374312567480       -1.20276087127178     
   1.70350247037953       0.214605063815158      -0.234957080418322     
 -0.279946153303925       -1.21793080218834       0.271121962277765     
  -1.36853279209729       0.481092842881712        1.49460877541221     
   1.54298053533039       0.540920628263833      -0.597111758666999     
 -0.583595137137382      -0.313129935786989      -0.321099000779887     
 -0.320520366224806      -0.486651240300304       0.410604319654931     
 -0.916947449407150       0.612803947329909       0.653638718983246     
   1.59648782686302        1.35552791455137      -0.123528840611936     
  -1.65068262133472      -0.133057504864724        1.07760188504957     
 -0.570516933704373       0.368165752212322      -0.294630153294812     
   2.11857833040357       0.949553783519100       0.891998854278258     
  0.326355666523640       -1.11160764781744       0.391160728766762     
 -0.248453312828187       0.374810412809349       0.781507459302814     
  0.191275063026677       0.500667583651829       -1.41346441534012     
  0.453528140935991       -1.26725154329827      -0.477376845397400     
  0.136846755983896        1.05127486883853        1.87942387500133     
  -1.01108728558559       -1.45617153875210       0.370025183918087     
  8.647329007733638E-002 -8.259687193301198E-002  -1.02581005965600     
 -0.217850123019960       0.118222215645803      -0.116887525012143     
 -0.133898515995793      -0.933602098025804      -0.439246685181235     
 -0.524901618421787        1.84738704901969        1.72325924402652     
  -1.03299341074524       0.337944820455570        2.61775732335594     
 -0.180022011245657       6.049225959066997E-002  0.173908015939809     
  0.964638802361343       9.881650212532715E-002  6.633084541020057E-002
  -1.59754620442340       -1.14510443460490      -5.517585244640000E-002
   1.19869314655249       5.628744173307090E-002  0.608376343789617     
 -0.280413232587302       0.773016811933411      -0.920321345216928     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.83189353183848       -19.0773622897726        35.8213297183546     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8968859233734       -12.3433657531398        18.9265384762267     
**************************************************
     Configuration num.    733
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.442420877795644E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99242580809369       4.807137741888275E-002  2.927668795004599E-002
  4.920799544484064E-002   8.07440050838130       0.333793735650209     
 -3.962739693360785E-002 -4.316106044569598E-002   7.62746165758977     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.67066295106789        1.22232739739937        1.81462785209592     
   7.20930759529406       0.979757251590137        1.89968156313055     
   3.45177322102393        5.40553424973292        2.14756633056590     
   3.05376978829713        1.19722472874364        5.44053420627760     
   7.54175839238287        5.13839706875096        2.10407154471297     
   6.99453578990150        1.40214731591228        5.53422765342302     
   3.41063859682856        5.19619993860221        5.92857648270173     
   7.01804829579155        5.25144354428543        6.10017431068761     
   5.19241753097623        3.20525638640662        3.78888273542615     
   1.09237983355396        3.05991073084368        3.91539088439225     
   5.37470601626416        6.82339507072569        3.92387935149720     
   1.27190529102522        7.14889427831758        3.97807842954099     
   5.25188933430194        3.10360304814168        7.54732763272982     
   1.44732606177270        2.93271777923818        7.61745804312030     
   5.33971447710318        7.00270189005009        7.68975641765941     
   1.23985766034566        7.07790999875122        7.66460736323904     
   5.17553841860901        3.45249465774657        1.83502956453101     
   5.62207043791245        1.42025376945488        3.46723401642627     
   3.28695153781472        2.68858457169868        3.83383741839400     
  0.774219083306040        2.95411897405902        1.87672658809867     
  0.927979611631814        1.05308521366825        4.16903176417549     
   7.23134054501365        3.66114389994559        4.05507329571804     
   5.38878732114571        6.81903526336887        2.06775646764804     
   5.07236947509766        5.05950989948188        4.25516942570276     
   3.37836151490761        7.38288581190054        3.89405832959406     
   1.19261942861882        7.54728242218980        1.98660852090487     
   1.47971769963169        4.99233985732588        3.56041470996282     
   7.31801814448116        6.76794676581146        3.97823782238771     
   5.02540388716071        2.96924497847078        5.72407452456231     
   5.57310555957535        1.01879900362397       6.905731652445575E-002
   3.18030166308440        2.42390507980893        7.34382717892676     
   1.45214998052702        3.48484356624796        5.71308481504937     
  0.928381835936809       0.961050049827224        7.04591353247560     
   7.29875298603733        3.59274087036766        7.59430858489927     
   5.47087536360846        7.33399485513145        5.67848249671697     
   4.84641623780863        5.08763673134658        7.53936519499089     
   3.21194471679495        7.09524763689596        7.80577085093765     
   1.48016306606992        6.78729801151729        5.83195615022779     
   1.64956581945262        5.20260070029040       0.303464580423415     
   7.36870811163099        6.88654693752209        7.76497547692622     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.478838188254     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.953417293029059      -0.883501387686278      -0.329008314446600     
   2.02725671517876       0.165444492935393       -1.88918414460423     
  -1.61007309100928      -0.368582474602930       -1.12802854780165     
 -0.534840109573621       -2.13192980083987        1.00840484352263     
  0.848408829596276      -0.515769816113905      -0.370624350862649     
  0.730989628093270      -0.642696655365932        1.46694146242429     
  -3.74375203182989       9.630244464590618E-002 -0.625446728674090     
   2.26726811729839      -0.338884020089915       -1.97759798018305     
  0.669805187216903       0.225036557952800       0.628324492530831     
   1.31614498097152        1.08407709872789       -1.34086456901146     
  0.563765633136478        2.59481852167544       0.424329391637397     
  0.508133426003624      -0.859351684140457      -2.830034097609193E-002
  0.136019051506689       8.492174996781655E-002   1.16757131814100     
  -3.69054568623315       0.857707551760487      -0.676120984683058     
 -0.560080444148828        1.63710092773698       0.802162641526245     
   1.63872156111342       0.295645102723787       0.697630756856032     
 -0.313722539709297      -0.430712865796025       0.112467829912052     
 -0.218079826708040       -1.50871965972995      -0.202500118668242     
 -0.583348040864184       0.674925372131825       -2.09522665109967     
   1.42070915572417       -1.27511500063210       0.492003093955106     
 -0.458554714392061       0.374589471379940      -0.996235786939159     
 -0.768960861615253      -0.878606800123334       0.379092611665526     
  4.510127107868914E-002  0.683442595037718      -0.929563722920936     
 -0.550130294927124      -0.375839911116077      -0.513522980972762     
 -0.309687179155110       7.549914894287403E-002 -0.503196681107558     
  0.281748830520920      -0.426255823846167        1.29900505938302     
  0.710480416553233        1.11419792864417      -0.417454023061818     
 -7.720069021466480E-002  0.476333936338813      -0.475245075799481     
  0.950455107931031       1.387817202527639E-002 -0.582447355818754     
  4.103860775765070E-002  0.598105769971768       0.555892584485329     
   1.57679329081655       0.840357284803055        2.72868113306864     
 -0.157587271093338      -0.658115377365620       0.971709115694951     
 -6.797959597692060E-002   1.22879662267384       0.225765253611882     
  -1.27031117543281       -1.21285578555580      -0.507168476915427     
 -0.612511041257127      -1.533115405297694E-003   1.90911096871946     
   1.51140413397904      -0.522406602907139       0.447585808524318     
   2.04963166789110        1.20026048678203       0.265509985529344     
 -0.726437682751809       1.478639877519478E-002 -0.861515716516418     
  6.432464639856597E-002  -1.09996052977297        1.04576317084959     
  -2.15550380674625      -0.222696113381333      -0.167759124690601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1873804796332       -32.8352393614570        16.0274270624251     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4789641638030       -26.6788212193743        6.88316176579871     
**************************************************
     Configuration num.    734
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.442420877795644E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92705556797542       6.708574053558342E-002  5.860303898094742E-002
  4.849236272419066E-002   8.00718944870246       0.390326625021359     
 -3.985399430390828E-002 -4.340786400972968E-002   7.67107700675285     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.64160334643120        1.22409973750886        1.85281769235267     
   7.13342749028824       0.974797854624351        1.90846703139795     
   3.45932708037313        5.40319458377169        2.20099779205984     
   3.04778657110835        1.20258515694286        5.57897539686618     
   7.47918420100652        5.10401143013101        2.16143593525146     
   6.92236240696141        1.40740582544155        5.60680690496808     
   3.39899834555159        5.14170200863764        6.00093790803627     
   6.99050815905599        5.18591849479710        6.13927553671955     
   5.23025560470968        3.14997254466675        3.87499661645365     
   1.07670251393567        3.13300634121404        3.85373582178386     
   5.26578272227820        6.61796528132637        4.03458618686187     
   1.26078190827238        7.08924633422014        3.99812192067853     
   5.13952868976655        3.09729335451025        7.62335057210275     
   1.39755554556809        3.08025148273182        7.66491529381531     
   5.29484811031513        7.00706477723894        7.72499144854013     
   1.30366689276720        7.12701590499557        7.78932140107905     
   5.19863767272322        3.41549252738467        1.85429971922224     
   5.50528224256795        1.19511228583689        3.42275486837188     
   3.33637091391432        2.88941735996110        3.81407913657810     
  0.967365431700393        2.57440533144829        1.94280279950320     
   1.01696573588670       0.954360586067220        4.28160329469897     
   7.17273399575111        3.53661014555993        4.08316727309527     
   5.24613851636963        6.99172361576704        2.20263148990594     
   5.15735922283681        4.88931772146814        4.33753257868346     
   3.41213952546769        7.10557491538292        3.94183077046283     
   1.31450289060869        7.46012596669369        2.14660853592465     
   1.62090952575952        5.09923323228267        3.34234416936213     
   7.32657310323646        6.66445026647823        4.09759421356417     
   5.30645982149982        2.80393937514858        5.71846915474608     
   5.35567153890787        1.21602466113016       0.119741888074922     
   3.33885784767465        2.65116159086199        7.45594703109465     
   1.41660776941749        3.29221671195973        5.69189991977239     
  0.787511447604306        1.11589656741745        7.40092404872960     
   7.19544543623079        3.54964095188814        7.67787618781589     
   5.40873984321630        7.30757853216121        5.98055040859904     
   4.98875253114246        5.12625204080986        7.66193248557174     
   3.41482861400062        7.23284664273115       0.537628758799441     
   1.58136813992219        6.84975008055764        5.88292678348788     
   1.69264572098924        5.02789387606901       0.413042762652416     
   7.10703429965856        7.00543944003396       0.428518306231748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.592978871020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.30263322279812      -0.758892476844906      -0.255381762415047     
   1.56863017003042      -2.889400029322323E-002  -2.07635883353320     
 -0.200633440434669       -1.01135882450703       -2.02154704522765     
 -0.404126827380066      -0.482088552388594       3.460172432083704E-002
  0.320087535455689      -0.380509038004050      -0.908859546888167     
   2.27181657313694       -2.13157388688206        1.27981994364575     
  -2.46569298977456      -0.180583436450563       0.197566874311362     
   2.00998782380154      -4.436421519509129E-002 -0.179574897692338     
 -0.184342077042231       -1.21505510976876       -1.86186061114908     
   2.63178387232764       -1.34316996960971      -0.836816133733808     
   2.07623170914104        5.27835762724648      -2.706908119890139E-002
   1.24874705235151      -0.681782536137168      -0.189802607457721     
   1.92011176763178       0.392246273066386        1.09153483979120     
  -2.62675595143962      -0.904728388414563      -0.320740095031410     
  -1.79231711711755        2.77431047575692        3.50572899201151     
  0.574709852038915       0.267465534860408        1.50928945323060     
 -1.095659329263411E-002 -0.160841444597586       0.610610108519750     
 -0.451398211835187       0.440123072143798        1.19580890063239     
 -0.724966807049895      -0.540351011674837      -8.173849409256646E-002
   1.00542087568430        1.59532050426214       0.470806844400982     
 -0.242242263600541        1.27711475473840      -0.925531430963556     
  0.314643094990224      -0.230932076513304      -0.220423566194540     
   1.16385638132295      -0.406529792442140       0.347754022558532     
 -0.963777319057870       0.388971034690788       0.335554429031185     
 -0.980113109814639       0.647833764432718       0.936585031714611     
 -0.446256796438435      -0.399753557463931      -0.148164577130309     
  -1.98398656018507      -0.651414207369954        1.79206345805888     
 -0.980803852682455       7.606956775000397E-002 -0.243832124320491     
  -1.71535646995282        1.25590279248797       0.979467940443258     
  0.870852052200400      -0.912446657288225       0.290124239189528     
  -1.62357044347016       0.388174263785601       0.793627784624338     
  0.215834487328772       0.767987927067967       0.955039983285604     
  0.672713801691791      -0.452758289524662       -1.10880166701170     
  0.319356245243495      -0.493788789752556      -6.133815748867192E-002
 -0.944934808673654      -0.394607473241791       -2.20401417216188     
 -0.201239013432832      -0.972785544596281       -1.20696354505425     
 -0.684087808866183       0.557506743982014       -1.85797067529666     
 -0.389413573484740      -0.939037233950925        1.20041565944379     
 -7.585142665650886E-002  0.492244374382188      -0.241225594583250     
   2.21138179214018      -0.862484274909143      -0.566463657340291     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.7367393948166       -10.6139870735594        7.28031404954333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.0085426588951       -40.5176880355120       -5.51472799836319     
**************************************************
     Configuration num.    735
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.442420877795644E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98100675938576      -0.138447409736509       2.567935684101093E-002
  4.821254236847455E-002   7.58547898196811      -7.097641052228625E-002
 -4.215651796576335E-002 -4.591570885016787E-002   8.11426561627410     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.30261394706338        1.13987174972562        1.90029333652724     
   7.43936790802681       0.945589097459282        2.04122325254719     
   3.51955257592021        4.79430983812585        1.94717434634382     
   3.56337585502648       0.931273456828335        6.10281979631255     
   7.43718358991329        4.72328300344236        1.70298206593739     
   7.36423991389869       0.790890271333399        6.04509438649439     
   3.51291610796930        4.84436076963782        5.65164302597804     
   7.45084781500058        4.80889090296188        5.76761144447409     
   5.36058765521723        2.82417822336691        3.76811938570962     
   1.47821281701771        2.97926478916477        3.77968997937350     
   5.35473919474212        6.71463195003312        3.76083414332428     
   1.40812897983395        6.86823819496919        3.78422490405362     
   5.49139231292965        2.82221142047285        7.88943482586402     
   1.51186667712811        2.77834991656675        8.03825196599070     
   5.48832861484621        6.65676752597236        7.93389196140911     
   1.49585942384754        6.71208009715932        7.96040854983966     
   5.37905751027380        3.12975626320819        1.71306003702600     
   5.43790514323538        1.08522240452405        3.62647113080273     
   3.43972527361076        3.03414273419116        3.91923487430130     
   1.34363795388273        3.29688660928255        1.70598049517460     
   1.53758417660735        1.08336651321282        3.60321493562949     
   7.32773114904998        2.92854100846224        3.63978233277032     
   5.46723995446501        6.45115318841876        1.65236013619475     
   5.34796085973416        4.79996370121485        4.05863818806080     
   3.36274315228953        6.75142157941846        3.29822125720213     
   1.33462991600151        6.93944570613039        1.68937257380052     
   1.46372085708235        4.96618929416961        3.91866400827613     
   7.36561536945954        6.70004133264992        3.99478671536715     
   5.31382942687555        2.35878689696473        5.92472180262193     
   5.84783508899315       0.998344063183187       0.229024063261522     
   3.43035833987026        2.73841924762872        7.79610468664510     
   1.49374840773391        3.31841876286377        5.54916153730688     
  0.840878582591153       0.981823946447870        8.02054776166323     
   7.29625885687797        2.91244892618954        7.61806504208447     
   5.41486491046112        6.90639921673995        5.70443219893652     
   5.38635225166474        4.71271668946026        7.48259619472691     
   3.57612577944131        7.35952625699435        7.97954615969446     
   1.57709957433889        6.95832444853757        5.87422976624480     
   1.79571427764677        4.91051184134468        8.00458327272909     
   7.48939995248447        6.11400749028714        7.40997799838998     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.585081179874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11793370103697      -0.821725231121741       3.823951742083247E-002
 -0.575451681449870       0.293922570563860      -0.453131109270671     
 -0.470785469119150       0.184845779053494       -1.01847804987594     
 -0.755935869985459       0.804678556652148      -0.893305187145160     
  3.011977467758766E-002 -0.208427410878243      -0.185589612437554     
  3.504542905765706E-002  0.767266624070638       0.285775119778787     
 -0.780743293039569      -0.752158054420566        1.24319987368055     
  9.294168182747109E-002  -2.07199419420051       -1.47686414555318     
   1.12597263174245        1.68560194819948       0.803741165251029     
  -1.19493587490138        1.19557990464580       2.900018397333150E-002
  0.769563087704490       0.631842018379777      -0.516197738160196     
  0.674882377565136       -1.48519460594918      -0.532478244048649     
 -0.895627345400473       6.516973184988765E-002 -0.595529249289369     
 -0.359529245271294        2.06720484022475       -2.31660297554964     
 -0.217796660202391      -0.335793787041222       -1.12570894860697     
 -0.745609063266432       0.145344403707189       -2.19785637264270     
 -0.172805375055929       0.598211581422959       0.901694575629046     
 -0.812772439203978       -2.62027177450771      -0.928883444187756     
  0.273871207427886      -9.188940598132508E-002 -0.952435653168810     
  0.311816802674610       -1.30253879450353        1.72498459195325     
 -0.661084539653657        1.45075558952647       0.462300147926757     
  0.571644185219655      -0.158846283699461      -0.251523781984410     
  0.777117350140898      -0.832095630219784        1.57871517174138     
 -9.939751031547661E-002  9.678514000082651E-002 -0.307186653072210     
  0.768666009500699      -4.658793302887377E-002   1.19214810409450     
 -0.905423215322523      -0.551014139097233        1.00349939122811     
 -6.677076767665283E-002  0.781353860898061       -1.22441600521798     
  0.743664682934044       0.346098271300801      -0.559193726576904     
  0.840575685814688       0.646786015822104      -0.602801883175114     
  0.247516917945138      -0.823721487005621      -0.774239881394963     
 -0.937751613875125      -0.758646996658959       0.732200508100236     
 -0.129663823483113       -1.72730123454281        2.37024152744676     
  0.919774015366680        1.04673836445472      -2.689273164810439E-002
   2.13370327859390       0.799266059363962       0.386350458404172     
 -0.765933470256677       2.699410715577847E-002   1.06731237557477     
  -1.47500554934691       0.895287675732508      -0.236320992911057     
 -0.573701685489284       -1.30793169522793       0.699689332561592     
  0.557919968719515      -0.290877586667064      -8.332157635650114E-002
  0.640940114532480      -0.783342825982047      -0.332584772803091     
 -2.792796793449898E-002   2.41441771644753        3.04930449902952     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.4295468258232        14.5376606065386       -37.8796565030797     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.75269834170280        4.86587054740716       -4.17563446566074     
**************************************************
     Configuration num.    736
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.442420877795644E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01661829340569      -0.306237012838982       0.144764801499307     
  4.844141946730317E-002   7.72611402484494       5.658911329199063E-002
 -4.123050413859519E-002 -4.490712030163636E-002   7.93602693533406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33468742014878       0.817339614991225        1.30677573209955     
  0.381466099557472        1.36433573096886        1.37505943326944     
   4.72189677954784        4.78777580610225        1.66547607490232     
   4.68342405329057       0.838859962560287        5.42005209076969     
  0.285470161016658        5.19671820821825        1.65313572947393     
  0.497143803774070       0.929199145410490        5.50617925856086     
   4.54120153481271        4.64766139360353        5.50039177573880     
  0.925306534279328        4.91995891740855        5.51419652290940     
   6.50037560599274        2.84626427542192        3.49029592649447     
   2.62800699970179        3.06482164471459        3.42726242462117     
   6.70768141285454        6.89858102162436        3.63694917500067     
   2.41499927422536        7.12911320376314        3.44688885584086     
   6.58678276520618        2.81342869938783        7.48672894201380     
   2.58597916549742        2.97116326150446        7.49659302642995     
   6.46134886585694        6.78162694555055        7.71290941364334     
   2.42863420655748        6.87802272079616        7.64041708258275     
   6.26645160866195        2.55014764651810        1.63433940940804     
   6.99372860185578       0.981884748658108        3.64615804574771     
   4.69434125814282        2.89901935204453        3.98942016242108     
   3.06798019712061        2.91677888812626        1.46354394157745     
   2.12884122933080        1.10620304545014        3.26246562943351     
  0.499108330240077        3.53850528193138        3.04322762295052     
   6.82294157437092        6.37175990993741        1.67461154951376     
   6.10518676649227        4.76297967664301        3.51144117439559     
   4.70290762369537      -0.139004344313854        3.31607719376740     
   2.50020104820164        6.40348094090704        1.54547423490028     
   2.86390118509086        4.88922221539803        3.64092284290465     
  0.502482095357829        6.35378664912838        3.78896468177987     
   6.90093450957914        2.74984697200171        5.65058823081856     
   6.95558521183312       0.835936900237196        7.67726596974593     
   4.44805554781464        2.46688219692874        7.00101486591732     
   2.13760057061936        2.73759475420381        5.45003257061503     
   2.21644414040846        1.02536477112643        7.94155470167857     
  0.666683304823221        3.26675257322846        7.82990794764349     
   6.39348498850146        7.04440006722400        5.73249575195807     
   6.25825046763508        4.74669996283667        7.81572780949329     
   4.43453082348276        6.87402097344385        7.63024474454014     
   2.72695156338350        7.14537142164920        5.56550872671269     
   2.93995560390790        4.91185604181518        7.35069467814598     
  0.474842506603319        6.57982759892845        7.29259453220222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.513653542483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.421939868970083        1.71668784643593       0.291607036804167     
  0.317647061035896        1.07200798670043       0.954289727833410     
  -1.44342351229500      -7.016795391272751E-002 -0.715811546119902     
 -0.967799784712049       0.521169924999545       3.083186286112572E-002
   2.81022172960857       -1.86974889708398       -1.70970667704526     
  0.413573061912540       0.651490376586304       0.316358686383055     
  0.896700556154590       0.429875390692626       0.970906428193349     
 -0.660508082651662       -1.10709727526736       0.425704004155324     
   1.39267209203090      -0.185387382330628        1.47328110611409     
 -0.928381232374547      -0.613928987851744      -0.237448767354510     
  -1.80941166758911       -1.66275034063174       0.223333849141187     
   1.11721179638606       -4.11297636525619       0.813514821394222     
 -0.234481508529891      -4.078634924250722E-002  0.455004263542874     
 -0.499773806197166      -0.602052378492312       9.384585452016211E-002
  0.628824095707772       -2.41080515532472       -1.19597916358126     
  0.826287928214127       -2.01808926486185       -1.15200871617795     
 -0.345032227549208       0.529562242504096       -1.04206187737410     
  0.616726557911063      -0.291659315127793      -0.451612547650573     
  -1.52477855678154       -1.46726543425626      -0.199966396696213     
  0.310290873965211        1.13126312379419        1.44710346597239     
 -0.269788066405564        1.57018065144290       0.255883594183127     
 -5.935187693303958E-002  -1.73109329887066        1.29499608756732     
  -2.16856881058498        3.99971232558598       0.456178096876461     
  0.694715888222740        1.63388248626337       0.564149356025617     
 -0.486981809471298       -1.88689224865904      -0.358416653550331     
  0.157808458663329        1.64003593624640       0.826027104356120     
  0.426569619129481       0.328882028031115       0.818448225434458     
  0.314036410677491        2.52364314326543      -8.855571560531600E-003
  0.400204918935889       0.591509980002600      -0.128585872234929     
 -0.655506416622709       0.819906512063302      -0.545508605433797     
  0.644826850003754        1.38663235966193        1.21744738675480     
  0.248982936082622       0.806976595470405      -0.379496451431671     
 -0.188289565459271      -3.177877291389845E-002 -0.970764377967930     
 -0.652114024140886       0.431105161767950      -0.241682697419618     
  0.698814817885489       -1.21970866407445      -0.915165898275425     
 -0.219094521388431      -0.618900394151094       -1.16798861403450     
   1.27009088923467       0.749088968474708       0.459707023494035     
  -1.01202486979590      -0.308111592842332      -0.656079540437232     
 -0.755158182314030      -0.930560822808437       -1.24415866570684     
  0.329077790958545       0.670480761997126       9.016162068132381E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.25160942499342        36.5499536742666      -0.134742295532336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.31067210562431      -0.967232696325204        3.39136933109461     
**************************************************
     Configuration num.    737
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.379965818400505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05342495105332       3.106844359554985E-002  8.532435665943613E-002
  5.056937268310763E-002   8.10254744789697       0.104353100397967     
 -3.979489676186150E-002 -4.334349660805107E-002   7.65970194132674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.40637532076379        1.00068662142491        1.45755872444965     
  0.842399275127485       0.926875841192724        1.14357694162248     
   5.14579259124636        5.23605269164754        1.45765203418129     
   4.60376658531361        1.16375129204352        5.36614260186537     
  0.655472303798849        4.86790072062183        1.22440963086378     
  0.505102602856426        1.26134045615524        5.21330629549408     
   4.59609363830055        5.42570445401924        5.20000912268823     
  0.553301954645937        5.23291497785021        4.97919024617681     
   6.80059187531880        3.12230849519800        3.28938762322454     
   2.90653861199890        3.18885791955740        3.31791211293280     
   6.67165600795546        7.25933558401144        3.33004439129874     
   2.71594143530300        7.16111712477775        3.42195849883881     
   6.90731218854042        3.22578923425119        7.22287181108659     
   2.84960037111282        3.29247496611903        7.36442957813190     
   6.83356432140680        7.26371436934422        7.14235208801667     
   2.75023839640684        7.01330160318205        7.20440452050006     
   6.83874384272737        3.47678610952136        1.41208061565091     
   6.92924266211754        1.23154591955461        3.03869716517093     
   4.97692141530120        3.16500099856402        2.82180753250524     
   2.41565836975958        3.00799706855771        1.46680750247035     
   2.49648372589539        1.17673792302386        3.31229233685998     
  0.801219165955914        3.47570450790947        3.68220594407406     
   6.48792912798661        7.35552646412744        1.35985002374206     
   6.62075561461662        5.25774321628018        3.34848402371721     
   4.85814364110976        7.66313275506230        3.67966094411912     
   2.97641378795460        7.36901146207558        1.47712888040439     
   3.31821362554048        5.18238845898542        3.23693911676158     
  0.657292008367274        6.33567712012669        3.10339784825712     
   6.53512932743769        2.77366516821646        5.34188585774106     
   6.76251370432070       0.970074040687468        7.32500755880262     
   4.77498136131336        3.58247670737721        7.37995208064799     
   3.10996434794316        3.23918601803249        5.24512856340107     
   2.64806117995413        1.34201217437253        7.28385300573285     
  0.846201581502012        3.19764218666412        6.79956661601854     
   7.03871858023255        7.42321135920479        5.07762276802892     
   6.93642674141399        5.21593359711672        7.17197180530736     
   4.68860174123484        7.36590151586802        6.77728839292481     
   2.50972075757158        7.43847819618675        5.31028976915584     
   2.92380604126059        5.15169944468453        7.35392684176562     
  0.797160592361808        7.15377735687044        7.39607837566846     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.023882658628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.83513464248348        1.14832089597724       0.330294809060247     
 -0.886504054528724       0.261127080552103        1.06566804837742     
  -1.49121071225698      -0.373087317840983      -0.584676719629408     
 -6.642370660527526E-002   1.23439969549227      -0.353495646904277     
   1.26963001264045        1.12284240148952       0.593124983938841     
  0.584366489176022       0.863336677623494      -0.833588664379530     
  0.708031100187366       -1.21756190032353       0.517601717381837     
  8.513466005153043E-002 -6.782083804546811E-003   1.83790167250476     
 -0.230429373420901      -0.325352340920677       0.649802911801876     
 -0.225078265769608       0.539104774937763       0.813734620112215     
   1.74729131630135       0.518669690122287       -1.64681001135081     
  0.110578756520327       0.159869574859691      -0.431533862287078     
  -1.61078523836238      -0.770866580819826       -1.31278212093640     
 -0.205936751076415      -0.568152086650747       -2.44409540238502     
 -0.417498569177636      -0.582978444402909       3.477615346950544E-002
 -0.675835989370851       0.488094927316183      -0.200071965860016     
   1.77729254540678      -0.393344360912616      -0.670404605215695     
   1.01576077078095      -0.169132218332919       0.123733768834391     
  -2.15048518121917      -0.990017410984499       0.954355677734342     
 -8.386615095397137E-002  0.539796362189328       0.678087106870485     
 -0.158236924760190      -0.667507698290420      -0.148628990069078     
 -0.393584808186189       -1.15237967548832      -0.919103475518680     
 -0.270862901744062       -1.62692892838543       0.981657387867547     
  -1.05801787276510      -0.514455028719194        1.17006084848456     
  -1.74721159261061      -0.196144775042728      -0.356419462538395     
 -0.191296118145637      -0.501676021613004       0.311121019592786     
 -0.549006768739337       0.590891245792954       0.619979297167890     
   1.74442115728720        2.95680607581314       -1.20789665939015     
  0.354504280932193       0.300930309327610      -0.365780719115738     
  0.643570934210712        2.34613067948516      -0.873035639221712     
  0.888263016512434       -1.06427367664365      -6.363208921389400E-002
  0.630318662087348       8.313287539531340E-002 -0.494822031541193     
  0.692264539943808       -1.07950710698662      -0.748426901465176     
  -1.54206288158816      -0.239428988548852       0.792675841773544     
  0.474289726920880      -0.520099802846011        2.85203016305157     
  4.306962409728655E-002  0.403573443967768      -0.563139628320801     
  0.362845670994613      -0.664044172184682       0.656903649245355     
  8.298006683724972E-002  -1.46872899092750      -0.622007270887760     
  -1.14138257287138        1.49014518920587      -0.225503208704561     
  4.117494728954574E-002  4.974180845232640E-002  8.474801027018318E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -61.8037393606094       -48.8026057422542       -5.46098537482072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.63359394816716       -6.78427620703438      -0.778402428345753     
**************************************************
     Configuration num.    738
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.379965818400505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98473028683659       0.206536206834212       0.119163959794986     
  5.056723671177299E-002   8.07973676764938       7.688132938559324E-002
 -4.004754277756925E-002 -4.361867163339408E-002   7.70833112080569     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.64565683590940        1.12996210982169        1.28852119071760     
  0.794459953592330       0.939790750148339        1.10780450884571     
   5.09927965009618        5.26378696231433        1.61040012330111     
   4.51369019154250        1.31652217990089        5.27622404098396     
  0.737709904943297        5.04152337661066        1.23250771136590     
  0.554053074765359        1.41955172526350        5.25449377789294     
   4.55773648090296        5.36066109521593        5.17995871301925     
  0.573113952191979        5.24083225063808        5.10994121498725     
   6.68841784734843        3.14804856165966        3.46527635230734     
   2.64458270555399        3.20576332192390        3.38493438560616     
   6.77268865600776        7.37343599126419        3.46489479414124     
   2.68958358334034        7.11754055786156        3.26894163717866     
   6.66322204801140        3.33883022953209        7.10463816888534     
   2.94586763426246        3.30596761209325        7.27368799952573     
   6.80098280738178        7.20667768765471        7.23752631475595     
   2.70266808859684        7.13281449793064        7.15000125348176     
   7.13411799309788        3.56991410230155        1.43898912861855     
   7.10257966218444        1.13045906331412        3.23777489089704     
   4.60953217267889        2.84459159477986        3.01160017938936     
   2.30661157811630        3.20447466556798        1.40511332068484     
   2.44543298271968        1.16943503847595        3.44201776580719     
  0.591250301134703        3.16729275990719        3.69127695325683     
   6.41646721274532        7.19922531353702        1.60236900117519     
   6.41968444410203        5.36478085121124        3.68715942691828     
   4.63494741629377        7.27388619205937        3.64356280746583     
   3.07683038808317        7.51821527696789        1.27430088539733     
   3.07398791295623        5.18120404005934        3.15329155232186     
  0.979113809181384        6.85343038455293        2.88852544768512     
   6.29239948327057        3.08816551079116        5.17568039635647     
   7.18811644860853        1.59143257238683        7.23473831642231     
   4.90592503638312        3.31491483813650        7.57348414757884     
   3.31989363427029        3.30618217464625        5.25497823884471     
   2.88860613514341        1.19489061714306        6.97811799058793     
  0.618789872876307        3.23903692772194        6.83910325741680     
   7.14373219501682        7.60094657421620        5.37342169433193     
   6.59163549102144        5.37427655344000        6.54718466494116     
   4.72223467210269        7.28732718338579        6.97730202035994     
   2.08238398550000        6.86194577098920        5.23752578161906     
   2.62643677230690        5.21618475828989        7.26718695725837     
  0.721685782494853        6.97049107100634        7.66593468967444     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.994253880614     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.129659126817818E-003 -5.436934920361042E-002   1.08622214563267     
  0.466024463789231        1.13759178219927        2.35148638360710     
  -1.57328302851245      -0.573089420966500       0.128718803950176     
  0.553698957663015      -0.658718218813537       -1.53108381767985     
   1.18838778417393      -0.685808273296169       0.590840349305478     
   1.15424482442822       -1.47791138250122       -1.33750399357643     
  4.598072736827359E-002  0.414411965888452       0.698625467219963     
  3.099208711207015E-002 -0.799477358519364      -6.448579358411791E-002
  0.121788478420238       0.500367588728643       -2.78213011699300     
  0.839149910764468      -0.976118296129397       -1.36146432708312     
 -0.494911373345837      -1.868630621712667E-002  0.451627813503904     
   1.31058461722550        1.17846368019300       0.663924460291221     
   1.26757748758108        2.01718983976230       0.586423884729913     
  -1.37633683183749       0.120120329064529      -0.602429251437910     
  -1.13362605211645       0.670786643838279       -1.30036574205530     
  9.458336277530116E-002 -3.309187127942162E-003 -0.240632642921595     
  -1.29715705204836       0.280127095379949       0.302972964666982     
 -0.278567679876209        1.10904295601454      -0.672141502987348     
   1.02958473755594      -0.185427048508197      -0.535025977040213     
  0.417450650328724      -0.709122681271457      -0.152304840264033     
  0.307368962290413       0.112898658583306       0.227022112891418     
  0.894297328246603        1.19753258591294       7.590296143529600E-002
  0.355258426056091      -2.416600248712385E-002  -1.49826809782874     
  0.784548435304837      -0.403508372010622      -0.913179511773110     
  0.434792250084261        1.10922526690911       0.301668328918032     
  0.108546550594342      -3.966447465925164E-002   1.06768773969107     
 -0.131648907046320      -0.472351048835046      -6.709400454386674E-002
  -2.71843275376618      -0.245437211720491      -0.431291836324087     
 -0.634766057163602      -0.908414910484666        1.95979723495943     
  -1.91016292118176       -3.49982039837991        1.06364344923335     
  -2.00301037507145      -0.451903172700966       0.356348651869710     
  -1.05584753847138       0.145859857090724       0.369323978612488     
 -0.854233627311104       0.482798834305391       0.259050589077221     
   1.21765052616664        1.21671229417479      -0.601152949998004     
 -0.134886096023649      -0.257927184270243       0.332060779783545     
  0.181653437496609      -0.552361119161525        2.11206208163295     
  0.761092803434687       0.276513359507540      -0.362068187653041     
   1.99072670428431        1.28497307331358       0.439343818819101     
  0.703423371505737      -0.828891755168332       0.248123504080691     
 -0.674808321419330       0.571241050370031       -1.22150873927049     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.5786213920780       -59.0020912491152       -11.3770090995864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.63713896589059       -11.5294735606716       -14.9578654922796     
**************************************************
     Configuration num.    739
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.379965818400505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89760328804960      -0.306976701053479       3.074614318492687E-002
  4.771439318139992E-002   7.76900059737685       0.249923055952674     
 -4.266385542141954E-002 -4.646828672050420E-002   8.21191767756905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.67787712331478       0.882988824801300        1.28322638512256     
  0.994674941934704       0.922229613270327        1.19664526598143     
   4.92942865051715        4.74754923489836        1.34830358508637     
   4.53647967204885       0.975726788430731        5.57669030708076     
  0.872377361037899        4.75574025314095        1.50833706013964     
  0.531674458728291       0.691920211882669        5.39730662605852     
   4.89116718689811        4.81774392002328        5.62547857451185     
  0.819030162952335        4.52185578087435        5.31533556243745     
   6.68706908197859        2.56847825301236        3.61269536935549     
   3.00258478550671        2.79873620325547        3.39650127863265     
   6.64955322041542        6.61060446870951        3.61767277467740     
   2.97935834086001        6.48733248024411        3.46639937688094     
   6.73189064826820        2.75160629039603        7.74592878126572     
   2.75502231493258        2.91930285567339        7.61372501054549     
   6.81886963737618        6.67868922359085        7.72783242971462     
   2.63554332967085        6.54474395258598        7.96275429129034     
   6.47317672712899        2.71903039230173        1.56526697537294     
   7.09722584555092       0.648562795449148        3.24244642955711     
   4.73398368507208        2.44717955079575        3.85676099940164     
   3.05201417714029        2.57054166376357        1.40139474869829     
   2.75393886812750       0.803367673170773        3.59858934378415     
  0.828274649345365        3.18256362669864        3.23367662891094     
   7.16814051447715        6.35620027401357        1.55448157185726     
   6.61495716062461        4.75076181973512        3.76049331487971     
   4.91834002117645        6.75061362544227        2.83875907298593     
   2.52143335179483        6.81725282472904        1.56983976115396     
   3.07533714866067        4.70059142207229        3.09157937080162     
  0.747165233749303        6.71960572873385        3.93963119691713     
   6.76108398420863        2.19575742321310        5.62287945602901     
   6.41797308832046       0.743404077005787        7.99098263758427     
   4.79240993451937        3.13343470629730        7.54742226143840     
   2.39739685588033        3.04129565330242        5.79344339284560     
   3.07627370312374       0.724946939851847        7.44334457419247     
  0.808837822451636        2.73726528484192        7.93360385246156     
   6.53955263862116        7.01061324360189        5.66466282336869     
   6.97554912172727        4.55616431968134        7.26873878662640     
   4.76324739932917        6.69783376397068        7.93663220007887     
   3.17523131560043        6.24440768938264        5.43471740785257     
   2.49604072243046        4.64501747681875        8.31710846067054     
  0.917260575198192        6.76917412615694        7.29740817793382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.663665934000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.522738193570749      -0.339298562568800      -0.200427078306667     
  -1.17759225678153       0.133471533940806        1.40218786999902     
  0.312205755338971       0.301322115189531       0.152781042188063     
  0.141784357888774       -1.69073015994413        1.12837792049450     
  -1.90471799521537       0.163064930840495        1.03327796627709     
   1.52797702786554       0.634870464444114       -1.23554600297099     
  0.550017831701410      -6.328859317793081E-002  0.279754277963047     
 -0.859456887959301        1.95343634171019       0.163770849263868     
  0.670323178929773      -7.358360953573215E-002  -1.43203627699615     
  -2.47288454541190      -0.609086893317761      -0.676142869241676     
   2.09893298122378       0.520491338975767       -1.66628529044653     
 -0.784052787544901        2.36446390674321       0.815747273343311     
 -0.161137258736679       -1.55257025177303      -0.545085345112950     
 -1.279616954071787E-002  -1.51200068924115        1.41697198228217     
  -1.00115894019086      -0.676750947729190       0.707516718182507     
   2.03418270977132       0.482525473332010       -2.21494366513909     
 -0.239916211981043        1.28716120057281      -0.164800655125160     
 -0.700929692130098        1.15256078031470      -1.213608145639124E-002
   1.33964017604636        1.15361055460412      -0.217507090177649     
 -0.220175162933073      -0.237904797569871       0.465816247863505     
 -1.201595838718847E-002  0.307637390123553       9.591704100730070E-002
  0.143890060362925      -0.566558315074835       0.910138885379292     
  0.265781611836782      -0.467939118570741       -1.11297647058079     
 -0.991562906068743       -2.17220301763955       0.768739850510802     
  -1.13240101264530      -0.754034820305606        1.49436985282771     
 -0.333130818405685       0.476393748946393       0.685251892300921     
  0.392075336982655      -0.997656000620538       0.691532211055553     
  0.781105218715666       -1.16401092125195       0.397622978229491     
  0.521496910251300       0.949543557730635      -0.170014494097991     
   1.88134941001555       0.329262800983320       -1.11612631490915     
 -0.693278201379440      -2.372694636113930E-002 -0.651113033322545     
   1.49418029724072      -0.498034642074593       -1.27359108375826     
  -1.04019582261712        1.60149673902696       7.446649701393239E-002
 -0.653934334163337      -0.304014970748215       8.621520548996016E-002
  -1.62839264374090      -0.839387873541091       0.788647057276093     
 -0.169014936872860        1.14285025463594       0.300260654046516     
 -0.210356477704907       -2.30837059946235       0.156753159864618     
  0.147220084297121      -5.219455410335546E-002 -0.196806421221447     
   1.99907899980753        1.48321079550129       -1.82066140117055     
 -0.432638506379845       0.456430699261538       0.683159428942191     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.7945030331448       -33.6667492694162       -69.2648430449050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.1222941596140       -27.6519972001625       -2.72174530594342     
**************************************************
     Configuration num.    740
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.379965818400505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95109242671931      -0.310441056597302       3.725338313324357E-002
  4.745465084276524E-002   7.74008610939790       0.264916411073804     
 -4.246284886540858E-002 -4.624935596084961E-002   8.17322803561559     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.66315815213487       0.909466129326397        1.25241069158382     
  0.934725849540757       0.853715823323355        1.15965189303359     
   4.91334662627055        4.74839568178046        1.41744398307242     
   4.52951884754771       0.968569466324292        5.64527614771898     
  0.884068700895799        4.74623055753120        1.55173606073507     
  0.641629255564878       0.705974202004206        5.35124735773072     
   4.92784419628854        4.83143706195956        5.56985064748826     
  0.885478219236251        4.42289380915200        5.23849812076791     
   6.81466370897292        2.51158867219300        3.51497266174287     
   2.99186685908198        2.77068631881792        3.38262872621589     
   6.82560854542787        6.52634972425318        3.56659588889343     
   3.00992239859589        6.52947926527112        3.37319472388665     
   6.75788035615553        2.73191181112794        7.63940272320645     
   2.75320170595861        2.87530339436362        7.58791988497578     
   6.78599713545407        6.67862070132530        7.73917026961582     
   2.74125326803920        6.54417187773092        7.92211501468222     
   6.45400996242708        2.70553910915896        1.45625528924660     
   7.02207228598221       0.675647087208142        3.21906648880356     
   4.83757052408628        2.56040481593278        4.03734238774333     
   3.07511371677817        2.35518178387441        1.48235769948938     
   3.01257125935994       0.954053054649366        3.66339470061194     
  0.784337318131127        3.31471001867816        3.34900889588753     
   7.10766038780814        6.22294469429602        1.39702134908021     
   6.48667210693027        4.49515504746488        3.89018314950163     
   4.92781996058642        6.61912620853428        3.22647878633981     
   2.63582604821236        6.71661793289982        1.56873120187195     
   3.17879814624158        4.67251268786121        3.06634445603043     
  0.996137991297528        6.65147925647730        3.76400563055151     
   6.93238855630975        2.27420504991919        5.48924282618985     
   6.60262689393831       0.808889786914391        7.72587455628574     
   4.75197140060518        3.32932369293830        7.36106701450556     
   2.46287992812141        2.85120505346768        5.72523939037095     
   2.72287834095572       0.880003106324530        7.49721432482630     
  0.653867101565892        2.68017760020421        7.92405510482985     
   6.60431473331350        6.86787847465220        5.88632128257901     
   7.16017870560601        4.43234361139333        7.11351014334901     
   4.72326617100447        6.45404281597903        7.89613823590424     
   3.15563306903293        6.12383325233723        5.49287585096902     
   2.59861745803150        4.61805273553333        8.26419227454412     
  0.862338701609522        7.01306847515509        7.51536526545223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.777968211602     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.74445593263633       -1.31898546042931       0.416992358944101     
 -0.776415435203441       0.239420043003276      -0.303057588249681     
  0.518408011699187      -0.292218441277930      -0.201650173782418     
  0.600440345870700      -0.367671187773948       2.801852820557460E-002
 -0.995724471823552       0.193721400806768      -0.883423592486970     
  0.183995494717995       0.227163283602930       0.237780506367024     
  0.640578285265228      -0.665057221633089       0.284095678444874     
 -0.777493265179827        2.37397655894600        2.27061127958930     
  -1.74413063907441       0.785561506601949       0.237448370653992     
  0.599681582049617      -0.108256368796657        1.21110605769538     
  0.105027330655775      -0.341846371281448      -0.427916925744260     
 -0.418479261981771       0.829131282943609        2.95614365101963     
 -0.761521713438260      -0.627719015614862      -0.839789853601801     
 -0.803962858812541      -0.443945970961169       0.800835041287307     
  0.309642740050975      -0.296043580094172      -0.299021991834291     
  0.468226284705431      -0.137039715428819       -2.50119296353263     
 -0.347497764847778       0.960909604102848       0.387285245597659     
  0.352959294007251      -0.532339135870381      -0.318224071175730     
 -0.174060462877462       0.401290391317893      -0.898641450544614     
  -1.03447616279937        1.23846732353816      -0.333533508412471     
  -1.19846430953476       -1.58131549420094      -5.197515859666135E-002
  0.676182320631937       -1.81601652930607       -1.07901135706586     
  0.139586953798550      -0.276894761122137        1.36409942993562     
   1.72279498130966       0.992534194612617       -1.37849299714730     
  0.287698519587789       0.806634108315952      -0.318437066773443     
 -0.135287695892491        1.23398267049441       0.271504080604304     
 -0.847948956527397       -1.05474582692161       0.364134347322682     
 -0.801866498512616      -0.449076938705276      -2.972507737172388E-002
  0.908369475216471      -0.510862030840703       8.789830119987332E-002
 -0.848288775713324      -0.792963404278755       0.477698094579566     
 -0.126506362726724       -1.85569080154701       0.599490776540938     
  0.530966775863056      -7.600924829620694E-002  -1.04922423279372     
   1.62829303114625      -0.167112558326573      -0.208454152846514     
   1.93776741517506       3.029075029661310E-002  0.760237603393811     
 -0.625183220999349       3.114511279423085E-002  -1.95010485992654     
 -0.146424365347917        1.21344135669601       0.718534655269559     
 -0.233442782117425       0.205901512664662       0.364093681818432     
  -1.14564879849966        1.24594546598180      -0.180758210814478     
  0.403157624334656       0.853686336552329      -0.937844064462316     
  0.187777928762312      -0.156221992314438       0.354553053940253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.1540917226277       -20.4286331623851       -37.0195192329370     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1116435347806       -15.6387821267805       -3.66623769807889     
**************************************************
     Configuration num.    741
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.379965818400505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84516032730163       0.127948879508975       5.169226461053378E-002
  5.166573913100894E-002   8.06460729116634      -0.154516102930686     
 -4.096862178412787E-002 -4.462188531261730E-002   7.88561994999170     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.70023720484658        1.13140607340798       0.875379605069449     
   1.03805079991427       0.763804532940789        1.20206050745808     
   4.66549889715908        5.07327295085230       0.815218429782179     
   4.63408486177201       0.959933251932664        4.69654055055865     
   1.04444969259611        4.96906048672915        1.38493159991259     
  0.620403707904602        1.22270078677943        5.22905315768947     
   4.92980211089079        4.97150738608927        4.85487818745349     
  0.730756190172679        5.13491971324443        4.99936164466358     
   6.78322080957575        2.95862348244580        2.99132053338257     
   2.72512011577191        2.98328048442919        3.09329363521327     
   6.74740918769513        7.12223006166606        2.93133638492268     
   3.02898810511692        7.04525957720073        3.08226339595342     
   6.58973922346511        3.18979671281118        6.93755766186844     
   2.67819032019782        3.05829287380819        7.01007298724502     
   6.67590903054007        7.17504810716730        6.79381190849924     
   2.91454195100916        7.08831980326165        6.84689057060805     
   6.38912599463672        3.41724800155621        1.04974676710111     
   6.59735219996354        1.07272137001849        2.54309598610072     
   4.80021683435445        3.17398637864416        3.46367036010692     
   2.76567988178298        3.44783870240422        1.38322936091807     
   3.07552522895987        1.03228872056014        2.82257621226459     
  0.827524545546438        2.61641579516832        2.76218121977224     
   7.29294090124008        6.84792730950454       0.987720502735679     
   6.88970971152904        5.01306769263785        2.99614561863133     
   4.85987163516592        7.04176079783642        2.69042094667706     
   2.83234090644249        7.19854669701571       0.951728496912152     
   2.74671047246683        4.94787814853213        3.06764686408302     
   1.01230984835291        7.17573554181148        3.27986749499903     
   6.97075909931590        3.37114170815697        5.08485603822738     
   6.66215722506196        1.19927659629217        6.99026652066160     
   4.70164463262648        3.30205263512734        6.74694235058488     
   2.41391390220256        2.85157154820043        4.92564816072046     
   2.61705245766041       0.936415936467923        7.32636631830435     
  0.663542919590971        2.92771835852740        7.19411618393487     
   6.43632062616519        6.90448117929350        4.88589232819753     
   6.72740841008698        5.08037172344496        6.83534380124069     
   5.00945693669123        7.05235840605779        7.27878315076940     
   2.94392922650665        7.34506323641906        5.00774970352462     
   2.69720277157782        5.01174202271266        6.58441982063732     
  0.703613080113113        7.33557446406557        6.41444360617206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.639356332787     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.665911723542521      -8.165905049616834E-002  0.399932965472614     
  -1.42274462769051      -0.218449225128156      -0.178745906305893     
   1.67032800323351       0.125937161299351       0.853655772680392     
  0.185693304691798       0.866706527796479       0.103008995385006     
  -2.41588269605774       0.396645121411764       -1.16750954119065     
  0.803187273920900      -0.566840184470894       9.689962144455175E-002
 -0.394867564047866       2.887685749156226E-002  0.322945122521175     
  0.351684803034532       0.301675283605982       0.693155227480257     
 -0.800905204869556        1.57566046787015      -0.786094076312611     
  0.758580993037164      -0.187360317096769        1.75641665434892     
   1.64179250517027      -0.453161278505634       -1.54552483403589     
  -2.50691651223373       0.548337189157066      -0.512856424186448     
   1.34961419700657       1.986407627043170E-003   1.67099899375310     
 -0.395015046385921      -0.307114201009924      -0.704015582015140     
   3.50239333388060      -0.864069155738953       0.614008615680160     
  -1.16658444078945       4.235846542883885E-002  0.400879388001821     
 -0.927451314576194      -0.806993258976340       0.118043435363071     
 -0.427781758410846      -0.738497078003180        1.58232113268370     
 -0.163236778172342       -1.10303863151997      -0.390100299155670     
   2.02214135280504       -1.24996733982148       -5.71741003815415     
  0.463542652947599       3.510624563270249E-002  0.280374489399744     
 -0.329069423886776       0.388683576818917       0.592434341133951     
 -0.116453464577773        1.18670239970386       0.207937425381034     
  0.515156821175702       0.772334175507969       0.760345011635411     
  0.115078749545334      -0.390404969338432       0.343004958119032     
 -0.235152400866855       -2.11472448715778       0.117140336648551     
 -9.827016320046986E-002   1.99809904230652        1.50949795037160     
 -0.729498439883215      -0.173823872729691      -0.568957243080946     
 -0.184741476265850       -1.36755886205067       -1.83888891649944     
  -1.32699835478565      -0.447576395998324      -0.291481685960489     
  -1.46248264932080       -1.04351901254162       0.418709628799934     
  4.388189970221818E-002 -0.504826990496337        1.87359619913850     
   1.11164172804784        1.79955408669085      -0.632017895479568     
   1.71977445541491      -9.696089267771851E-002  0.150666770811786     
 -0.455505545178431        1.21485741497656      -0.278339089889769     
 -0.149688789284569        1.49644657711558      -0.518002692901813     
  -4.15268085753142       0.116150509713073       0.286939359066940     
   1.67321859698171      -0.180688370818155       -1.44535054391635     
  0.346345255691103        1.01669686857185       0.857108573835081     
  0.936453021472266       -1.01220463587079       0.584371885516298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.8102240906000       -58.0727978123634       -28.4299175018814     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.5673584460992        21.3196865380704        3.82484111604574     
**************************************************
     Configuration num.    742
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.443214603819344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92372575646372      -0.144719081694984       8.117174066001771E-002
  4.989883730863908E-002   7.86547031066060      -5.551333710074340E-002
 -4.243702985623315E-002 -4.622123461285182E-002   8.16825840555508     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.51533088193416       0.771465880113779        1.23722430879528     
  0.575828507590431       0.882498385289448        1.06102198310705     
   4.90418979336130        4.64246329676922        1.18201469210682     
   4.91867266128613        1.18270285720227        5.23598572674491     
   1.00215844814266        4.58032507379755       0.614437496446754     
   1.18718180293090       0.797908539408141        5.18824166311821     
   4.66005565324645        5.04088655121334        5.02474918610521     
  0.944414135149232        4.64848885616275        4.81769541854882     
   6.75135974705564        2.68556092712853        3.23639338633871     
   2.79533511097378        2.85240012752195        3.11531023181054     
   6.82320858895747        6.70016474083600        3.10450657710744     
   2.85579464374534        6.84024783520957        2.96201548939595     
   6.72226434169928        2.64978999235129        7.21735547432422     
   2.91792557663710        2.83100181709835        7.16410564976598     
   6.74945171476493        6.93235775582399        7.22204169338786     
   2.87978579721561        6.84056134390863        7.14531541641286     
   6.45750780434423        3.06556064989859        1.09793122710234     
   6.54383864853372        1.00006175533674        2.71510352246615     
   4.78800266498747        3.05480853510709        3.54185212715386     
   2.85186106020560        2.83913404417990        1.01904544667545     
   2.96672150335853       0.866621889547046        3.41660395835830     
  0.787224218325517        2.89642139060285        3.04308913019276     
   7.34690614820700        6.18983761064748        1.29177983708393     
   6.98438645286444        4.79465341036216        3.61205995048004     
   4.99759858525260        6.72743244387175        2.79990926695257     
   2.67573749376919        6.87510084931225        1.05336865266227     
   2.93092327814987        4.91932116511000        3.25198200246675     
   1.06373788504165        6.93136643682956        3.50276269838876     
   7.18536928779616        2.26569474412465        5.22821138391603     
   6.41683512837067       0.851364773486237        7.96309728084117     
   4.84184829265524        3.18004334334663        6.56940826686702     
   2.60355715970766        2.83657674235376        5.27756984670992     
   3.30243462508814       0.989379171080011        7.23413710258016     
  0.783716919324310        2.53541752992288        7.36087536573206     
   6.67977595784659        7.27907215000136        5.04012864416534     
   7.46490734497968        4.63963730309334        6.98738954084465     
   4.68663763092516        6.47400335085842        7.29257403912821     
   3.26346089327499        7.01575287544945        5.18633710952740     
   2.56500637512443        4.79750536776334        7.22486019485165     
  0.901393034641522        7.39077138525904        7.04434544720483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.046701991640     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.802335885517552E-002  0.154446302396720       2.974521011639959E-002
  0.493626609043261      -0.295549266441996      -0.145147694893528     
 -3.122609234741976E-002  0.936864806268501      -0.287605743544686     
 -0.326419104861655      -0.795402285478728      -0.318525442463344     
  -1.15833723825025       0.786911670563551       0.873262470436930     
  -1.38116067175135       0.795479565335684      -0.173133952660039     
   1.02157179731036       0.154617830756144       0.498807893389277     
 -0.955866695786100       0.374936198247538        1.13481888750569     
  0.155459039281808        2.41683143875017       0.248224046709540     
  0.309965775445127       0.249419268279121       0.936345928411945     
   1.66219100726170       0.155432171113859       0.749385391329108     
  3.085380222712702E-002 -0.279683964157146        1.42207422822402     
   1.36894487559396        1.60004148477596      -0.390316794096982     
 -0.852761517621842       0.362137004857859      -0.153347608979061     
  0.748337058149484       -1.73361599870840      -0.741322491730925     
 -6.370133331776155E-002  9.588777188724538E-002  0.615848353310253     
  8.961778018216411E-002  0.412109711757203      -0.155620344586618     
  0.276379406541426       -2.09701866407567      -0.230300414583779     
 -1.589294799514843E-002 -0.512972267905213       -1.11846938680946     
   1.19508084815684      -5.350686911401101E-002   1.07908686978877     
  0.386655485040123        1.20290971273000       -1.43654139106792     
   1.22411205207884      -0.691909055688749      -0.795803700349608     
  -1.01968637423018        1.55133250490058      -0.625233406936465     
  -1.20794327635511      -0.485033751806474      -7.223619473378240E-002
  -1.19786208767945      -0.667200272352298      -0.760921318352165     
 -8.284013347885702E-002  0.346071522194271      -0.307365123589894     
 -9.643366470765823E-002 -0.648497207167949      -0.608866051850653     
 -0.947200233561991      -0.201367924114982      -0.542571724644595     
 -0.673617210314227       0.207442346653134       0.185171221804019     
  8.570027348536999E-002 -0.980276928702818       -1.27645400874663     
  0.836387588825316       3.686540770051246E-002   1.16726559632121     
 -0.109753757085727       0.185830464334828       -1.36755536379792     
  0.106318445979041      -0.479984958048616      -0.179927046973395     
 -4.021052185431343E-002 -0.781467755781353       0.924251687961775     
 -0.393675147370701      -0.415321201508838        1.07761473086701     
  -1.50069982148828       0.434634795047735      -0.345179593472824     
   2.51075531540912      -0.303909124841057       0.990003880205861     
 -0.705665065913661      -0.690442977963868       0.388476984236196     
  0.646007931082868       0.291984155775064      -0.855814672364103     
 -0.426516755508108      -0.643887234384156       0.559113527983949     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -67.9853103787700       -47.7714982036014       -87.1874534403793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.375971886036685        10.0997485813948        3.71725129540103     
**************************************************
     Configuration num.    743
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.443214603819344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18382310997020      -0.260743288571144       0.179017227470014     
  4.901589246625629E-002   7.86442236500298       0.114329987319326     
 -3.928345394038073E-002 -4.278644728701323E-002   7.56125968125278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.64564494842123        2.28828983152855       0.201449479626679     
  0.665907361359996        2.61811262071099        7.42241100226803     
   4.73296837551060        6.32235592209848       0.283637334464374     
   4.47109609359065        2.61491189985747        3.74565438337912     
  0.457159747800492        6.56460315878581        7.29565576414849     
  0.441286205835691        3.22817900765469        3.85088299000915     
   4.49727047500967        6.55809476933886        3.83013976174277     
  0.547296759163344        6.90759716414562        3.55959919106414     
   6.69593269638990        4.48454898374945        1.93328033906629     
   2.56639408779816        4.51935127501298        1.90673524708868     
   6.66112017334955       0.602016440683743        1.79732106129007     
   2.44963830403576       0.772229932574388        1.69644617674050     
   6.60649655198901        4.76974550688908        5.65567055895561     
   2.60590296065469        4.71334212009418        5.80766654384473     
   6.70528199108184       0.583771935381512        5.61037064545213     
   2.46706150261709       0.797466561652025        5.49888734103265     
   6.65155340514379        5.15233482734927        7.73867505251551     
   7.18624962177644        2.52568628324598        1.67966165723916     
   4.65635476643569        4.26798870929346        1.77618169385300     
   2.40285484892892        4.80008113752896        7.55399000519653     
   2.40257668234217        2.65432822133839        1.76677237390466     
  0.366922948447998        4.91584878079058        1.95809132065101     
   6.33455116868935       0.364597265536867        7.45332902993414     
   6.44909342282430        6.51458155040484        2.46675734431802     
   4.60138506701267       0.748543368676355        2.09971068527835     
   2.83303749497810       0.386165046653488        7.45126721236908     
   2.82903069909301        6.34144081372782        2.13740944415533     
  0.383658177777498       0.389465810769538        1.32107044114963     
   6.62918680265053        4.11937632896574        3.72499566894514     
   6.78624826866453        2.48708427750615        5.79498207525124     
   4.74034253230025        4.85712331872050        5.63594485790280     
   2.81438690365054        4.43806044231024        3.93311044983811     
   2.95423142415963        2.62381436655928        5.79548105405173     
  0.393029566461652        4.47693954031184        5.74241009413655     
   7.21556819384697        1.06592570855206        3.83847983732444     
   7.13054972765337        6.56726966390229        5.33235904763298     
   4.49008364757751       0.698057219634984        4.84284945870009     
   2.12676611410757        1.16439523299452        3.62965196578091     
   2.08596972913994        6.52136008807366        5.33673613836574     
  0.303895688063272       0.996459990746256        5.96148019730181     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.776326727144     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.850953383444406       0.519766410721311       -1.24584887282005     
  -1.17623470046200       0.739952654894985       0.482692456078319     
 -0.699410787893998       0.336301174650019       6.330600915709700E-002
  0.832941638915770        1.01032350741213       0.716095217008976     
  0.459032280848591       0.434464214128752       0.188252221863661     
 -0.446925518610438       -2.19084948234040      -0.948503619755409     
  0.242313115057343      -0.180915103020631       1.079193607721565E-002
 -0.296472815533113       0.574177859629378       -1.37237431529159     
  0.449332962270259      -2.478096066031199E-002  0.664987679172370     
  6.600100346522272E-002  0.563385901427601       8.034855360770619E-002
  0.701677708585925       0.201846773548111        1.32883720444866     
 -2.641721235051317E-002  -1.14145932141740        1.72552119228261     
  0.871455838730852       -2.35003108836931       9.155959641739755E-002
 -0.243486389216867      -0.424975526823680       -2.85569364147142     
 -0.444955674933774        1.43703982646138       -1.42265695782643     
 -0.120948541387696      -0.773778430822745      -0.499944077503826     
 -0.190250105655207      -0.458060604730340       -1.51772122644126     
  -1.31428476537886      -0.188105853843627      -0.903692936063457     
 -0.458883621122801      -0.236956406400931      -0.776959127242559     
  0.286120255140423      -6.615518378397034E-002   1.59563700358231     
  0.231979744139642       0.271184243485239       -1.25842432195281     
   2.24285651411197       0.716155509251134      -0.122034568826868     
  -1.34085335195593      -0.589985482563238       0.888241793669142     
 -0.483636061926644       0.615920290035756      -0.868232217094653     
 -0.523403043551571       0.470749904388927       -1.04268906240188     
  6.170846945885221E-002  0.257985756863242       -1.02989784647173     
  4.373540176584688E-002   2.13613210902103      -0.242638524499469     
   1.83761402685813       0.316313655021485       0.296224835005186     
  -1.46530913794544       0.454617104958383        1.55759708609599     
  -1.75064681778032        1.00903013501793        1.55885424930701     
 -0.387246162743369       0.427350889741344       0.947026018633678     
 -0.361752952232609      -0.437768755153574       -1.23686499168555     
 -0.179125651296813       0.771263620433525        1.18072179453391     
  0.686818737242664        1.02035240422352       0.681997498937679     
 -0.671252597470660       -1.91258220665059       -1.20963083373763     
  -1.47488842207414      -0.425058962187609        1.12875490738673     
  2.004750124504437E-002  -1.52943105331497        2.33840814430996     
 -3.380936211129709E-002  -1.46206644315782       0.425283968078484     
  0.957931247231886        1.10821860495205       0.875973307914921     
   3.22474403994479      -0.977597490312467      -0.254155884620097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0831285035274        8.16772827195038        55.2260246325193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5955715914391       -6.87251345147992       -15.2608996369600     
**************************************************
     Configuration num.    744
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.443214603819344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91368616676207       8.074056039355691E-002  0.361258086030632     
  4.929159563385645E-002   7.85968107149865       5.509951373583648E-002
 -4.028502978298985E-002 -4.387733588509771E-002   7.75404250141424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.59925140268803        2.90167852698077        7.75345701257219     
  0.601680409588818        2.54163652602535        7.57234847383539     
   4.42196632506141        7.06382235065744       0.272320340096477     
   4.43992936231020        2.92606238710366        3.97580025765897     
  0.443616506068605        6.74711190857169        7.18762031905099     
  0.424164428383097        2.89901027441766        3.60701785533953     
   4.67282295488159        6.64680951597140        4.05799439191961     
  0.462336305269333        7.01870191375192        3.56693322029203     
   6.26740353533096        4.92684516315949        2.10510527566000     
   2.46160513885723        4.86441025135883        1.86141340296020     
   6.44160534303229       0.974956601744573        2.03895653673783     
   2.52260745604519        1.19380058855555        2.00917555096079     
   6.36742180338423        4.76794921833316        5.99260977609520     
   2.52718515780976        4.84011122647110        5.55995057506647     
   6.43603069838861       0.902131491726920        5.83270536416504     
   2.59613463899336       0.900282145669177        5.68324378397415     
   6.63885602239912        4.84149069302863        7.89748977217475     
   6.56571611077166        2.93611684137929        1.64340612633425     
   4.49988023695754        4.85304159813390        1.64507717760181     
   2.38898479992720        5.33055804684219        7.63653294080489     
   2.35969296737406        3.04794282463873        1.50074857300199     
  0.653844766332622        4.90461906342657        2.06302827013010     
   6.35219488282863       0.700394478332362        7.80936661964787     
   6.55311951986204        6.87138556300035        2.15815458320917     
   4.40688176579027       0.960259089782292        2.19809878911591     
   2.78225723488076       0.616444627249937        7.56610330744888     
   3.06290682285257        7.18489393737144        2.23905762461467     
  0.598804688469642       0.798366582970680        1.64554442201535     
   6.26617244470354        4.67144810814041        3.96244213303570     
   6.13971298150537        2.78483121326314        5.73207803838949     
   4.35882995915341        4.79149786969320        6.20093569375664     
   2.77713270658229        4.77339999873115        3.74818576800200     
   2.50719580986467        2.79585752241571        6.13120712452087     
  0.482971590514329        4.69418895788565        5.39416370244639     
   6.70090227157821        1.22527162175436        3.84784466660639     
   6.64966140802428        6.85643133742932        5.80636991130778     
   4.66209900352306       0.829658930530669        5.63612956793177     
   2.33105287735044        1.34103307241353        3.80680573710771     
   2.33376885682129        6.90347927627824        5.24337649989250     
  0.558647774182409        1.12796037673422        5.73712325259979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.834080111272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.444028930617429       0.177282608289453       0.121920155368463     
 -0.302444167214566        1.36437688202962       0.295784179450939     
  0.719318467074887       -1.80867737738691       4.299156664111475E-002
  0.567433716005771       -1.21683919445494       9.300981419238467E-002
  0.533716101190024       -1.01129868183936        1.17698430176375     
  5.166349842734328E-002  0.952062531914295       0.516999031485930     
  -1.74240116715666        1.66319036259768      -0.587674570733430     
   1.44355014770474       -1.04317104190506      -0.649611238566142     
   2.85459044440486      -0.724593328512305       -2.33188057366345     
   1.04273193586726        1.67175810540272       -1.09077421366332     
  0.249097131613195       0.433236503282506       -1.68750591699663     
  0.809703397562598       -2.63073100156090       -1.12961464227008     
   1.47855108874991      -4.773032615622910E-003  7.971013886982808E-002
  -1.23361547943963       0.153277186151521        3.02152061901155     
   1.32511421186292        1.40563671817333       0.407819553875417     
 -0.129774974221792       0.518695792652014      -0.340166001292348     
  0.369106660837621       0.760230778506161      -0.590439746381492     
 -0.580720470496899      -0.793719475836242        1.35169570002775     
 -0.910216571340322      -0.305628201605678       0.512630440441488     
  -1.07480023467924       0.132956595466198       0.162739615641369     
  0.169324248336906      -0.967877719244693      -0.253457987724077     
  -1.35505357101434       0.594215475563224       0.592867778744929     
 -0.139914998669112       0.357651797199545      -0.383979440735610     
 -0.870082627149466       7.943790621937416E-003  0.698815141514061     
   2.64642862437426        2.41249782918298       5.371184473900545E-002
  -1.41422202513912        1.15317893152956       0.462115735471522     
  -2.09788518411524       -2.76878986699216       0.373192701475001     
 -0.399782170225740       0.187157195822255      -0.389752767206890     
 -0.914085141295038       0.233182741506937       0.425214513745700     
  0.170976968666929        1.80692317194818        1.22702029662055     
   1.26634214302821       0.836576241697108       -1.28805929141404     
  0.577186022823601      -0.839819946204227      -0.364936124481218     
   1.13408312304075        1.01906208735941       -1.00641589459543     
  0.180239582904021      -0.192675318924808       1.526329973580001E-003
 -0.232454448626462      -0.773071444178054        1.42034067834020     
 -2.672945367782735E-002  -1.34407744223792      -0.792603424279837     
  -3.23760615313256      -0.751867229130513      -0.582794500905595     
 -0.227327536628492       0.961029853156531       0.257111492819893     
  0.314107675580412      -0.494571810199762       0.445361349389519     
 -0.575813872835147       -1.12342240927093      -0.216520388393582     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.39175760999208        9.64590754601030       -8.77444980546903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8475934166826        1.44818144137730       -20.7752059975130     
**************************************************
     Configuration num.    745
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.443214603819344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.62412727152001      -8.913159896180796E-002  0.283988294652447     
  5.049194449342101E-002   8.08660007934319       9.986409453691247E-002
 -4.126818547238618E-002 -4.494816176345984E-002   7.94327981962144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.41671841816588        3.82375439933294        7.01046899934718     
  0.605687501016830        3.51311320579383        6.98940167479002     
   4.24625577694279        7.68870847658410        7.16709646088861     
   4.50908384976755        3.99299479373097        3.05063280785091     
  0.729686474775949        7.73187108420384        6.92654331017229     
  0.857018140183377        3.56853157199381        3.02854730833733     
   4.76999912351205        7.65080403312299        3.23495736013718     
  0.733612571829968        7.45845304104658        2.98898285472462     
   6.65847648617989        5.66326931952243        1.19522019694345     
   2.69841879648493        5.63976755903216       0.920687051937775     
   6.43651054485332        1.34289458294946        1.17256216410500     
   2.67569179795011        1.53945254479212        1.10984678709184     
   6.52961296279864        5.71315579887769        5.23274740941121     
   2.80340425753682        5.65889743627002        4.98703018415836     
   6.50763673955205        1.38040195345170        5.18339586877951     
   2.67732551662758        1.58781739181864        4.94063583262125     
   6.67939765435816        5.49454322275820        7.11250273307755     
   6.38234790496270        3.57638050811306        1.62992510111083     
   4.52595124946707        5.32252355354753       0.609751526507466     
   2.22091585566847        5.61240838990987        6.86768047083630     
   2.50718792445846        3.59973037796150        1.06229420776492     
  0.760699537324642        5.72731532340143        1.08128503800290     
   6.30510403435298        1.88063007884799        6.97299821090689     
   6.62894891538417        7.53385683385341        1.25853647912747     
   4.75049427099450        1.01639391973405        1.20657496871143     
   2.78870840068152        1.91486472264561        6.83546404703720     
   2.60281221445880        7.62319633694759       0.948755823777101     
  0.759500072680509        1.47239640094011       0.525530355399633     
   6.02424203406979        5.66901458113493        3.11223269742660     
   6.36829529695199        3.73026103562679        4.74645866252202     
   4.45980299148684        5.81612445804207        5.47987465800965     
   2.93138528709561        5.78619366294462        2.99079249352655     
   2.97480441286227        3.62917045127693        4.87466203221905     
  0.871684043346747        5.58465001976558        4.44950352771780     
   6.77445830609149        1.07325754581755        3.01795112950791     
   6.90871455144855        7.60731742353866        5.48733944685503     
   4.52089917054418        1.13282037541375        4.76527721277785     
   2.20695979280957        1.51676530991326        2.98605549279836     
   2.44914247269474        7.73504953522978        5.28420365372496     
  0.740972594449465        1.87940734235747        5.29271815791022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.475441649571     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.562343030319561       -2.61182418409453       -1.76313741047065     
  0.522854862008163      -4.983599222630546E-002  0.415145823704082     
  0.816126698903826       0.524448603839308      -0.437425280671359     
  0.705941490229347       -1.72360119747040      -0.151539916666750     
  0.425255215266372      -0.561691342155395        1.40908119587938     
  -1.47709454014959       2.755584500241222E-002 -6.932152130146362E-002
 -0.987644646211766       0.268751213052360      -0.940213445107971     
   1.33495200620578       0.535341452513966      -0.706735440256480     
  -3.68686946730092       -2.59523614427281      -0.353486081360596     
  -1.87648779043059      -0.298151489872902       0.632664276799058     
   3.24990828353693        2.50785935713377      -0.160214378874111     
 -0.905199070826909       0.447535236576710       -1.28299313840927     
 -0.346690011077260       -1.84373848265747       -1.11772458427060     
  -4.24807034693263       4.878215031291248E-002 -0.331308821478610     
 -0.106949257885497        2.13422413724579      -0.990803054422114     
 -0.537711944765679      -1.608521783779801E-002  1.028866037657686E-003
  0.313152627745776      -0.483021065840346       0.734417604493915     
   1.19262286310848      -0.636460479727337       -1.28739390781849     
  0.387720155768348        2.72499125166285        1.83057833838604     
  0.611384288766755      -0.359910868137724       0.483774185622570     
  0.301029456373568      -0.205898362331225       0.304155004477082     
   2.23598583722481      -0.536718454470789        1.18747907795793     
  -1.22868755595851      -0.292255210884575        1.27438072798018     
  1.435391213454749E-002 -0.302814666568483      -0.803435591632403     
  -4.50201968080997       0.552057325171466       1.071125616314177E-002
   1.01763251324055      -0.878025815379072        1.43915597888987     
  0.779441162074336       1.124243370118308E-002 -0.224011553170553     
  0.114779334431340       0.964003756092643       7.457404606612777E-002
   1.34510318254867        2.06900786532297       0.302027996437141     
 -1.036703391308226E-002 -0.246069814798932       0.873851541214495     
   3.62181995685065       0.828748819767330       0.260832350476031     
  0.740962476226121       0.409407443212241      -0.159174927466524     
 -0.341299953505114       0.206618065995220      -0.387798416425565     
 -0.828125605298294      -0.442270406415340       0.434999172514608     
 -0.190324995248313       0.379913262069752        1.83050870704247     
  -1.40904479530263      -0.378090187829944       -1.31081751100808     
   1.16046685666590       0.320021084675557       0.672641925663606     
  0.855728585499228      -0.180844938046509      -0.124038382941254     
  0.432749853219426      -0.347247859934136      -0.260246414552909     
 -7.209359175954023E-002  3.694885111515676E-002  -1.30601855323225     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.9467738511514       -16.8131234567027       -23.0126453327774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.12494866854609       5.141815055569292E-002  -19.8764237991900     
**************************************************
     Configuration num.    746
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.443214603819344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16905645320069      -0.178051756250485       5.296744420260972E-002
  4.741655903473618E-002   7.69833645749952       0.221260641981407     
 -4.064512302854289E-002 -4.426953944966914E-002   7.82335307026018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43605542134499        3.86051420225555        6.31012793639063     
   1.47534905455048        3.52436492350523        6.28509979033880     
   4.95326343576801      -1.771873743827306E-003   6.11644616334355     
   5.53423495300027        3.34795990282324        2.49075819908327     
   1.04414819203500        7.48821399116314        6.28009963268908     
   1.39053062460922        3.39698308651472        2.23608225886615     
   5.14601103167176        7.01221924066494        2.76334908021808     
  0.959821374702800        7.41008438107487        2.42196114154404     
   7.43964775511478        5.42865205914831       0.573822878147540     
   3.16290633350471        5.57803275642425       0.557486039256520     
   7.17467266986465        1.74624910242265       0.449887429064451     
   3.25297891805416        1.71821945618011       0.342771493166854     
   7.60569485670431        5.18982855691996        4.28249020744509     
   3.15744468774841        5.43373666513553        4.43063312357160     
   7.18807082078741        1.68980570062365        4.29866183123706     
   3.15802163878273        1.65533215629898        4.26551195852675     
   7.40434582813413        5.14659825213153        6.16356311653964     
   7.39431230231882        3.55487127376349       0.730569877437447     
   5.36399118916004        5.41475080312395       0.221106104337989     
   2.67765467602972        5.54721256111593        6.39008163751945     
   3.16405662512462        3.68193890625900       0.519673332173400     
   1.13501181907922        5.50084194971106       0.859193412294261     
   7.77640760271748        2.07599828325005        6.14970187647171     
   7.38661395580076        7.30360404745174        8.05397316202002     
   5.20938337959201        1.99242908481680        7.86058107691553     
   2.72511295933547        1.36225558745603        6.14945788780236     
   3.35457424595179        7.57878580662187       0.420867636547946     
   1.31077618605342        1.72999359751195       0.748656780062229     
   7.13556849476497        5.71982513732108        2.52844727257849     
   7.69831291593678        3.40658586210110        3.90587594666187     
   5.28227243105522        5.41426259542831        4.61236987083208     
   3.42331624526307        5.61923319920656        2.44468449263909     
   2.99086548142374        3.65754684515463        4.19813535764407     
   1.16261952820381        5.68684430079355        4.08515977553806     
   6.88073186875174        1.31628578525778        2.37946625287132     
   6.79868291251514      -0.107354670296923        4.77649761256630     
   5.20192764078505        1.87602811553515        4.67026466465622     
   3.72929565952597        1.73704950990367        2.41203799800071     
   3.50112526706511        7.51930501495456        4.44904209697516     
   1.26060851566079        1.40151949606127        4.13638078685744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.356910354269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.308519122471877      -0.779382492843142       0.489425789957623     
  -1.04840819969810      -0.352384227066465      -7.477612531685512E-002
  0.689481536699656      -0.917063073416412        1.33583849316973     
  -1.67304322397365       4.069429060528718E-002 -0.495061881307108     
  -1.00027535671890       9.984566352652424E-002  3.833760738377618E-002
  0.234481202028739        1.01530093393322       0.867141968473004     
  0.971772518747464        2.20136779277164      -0.893961293027592     
  0.270943604994613       0.700848475632607      -0.317112095578074     
  -1.55887166537117       0.593698777560949       -1.36499990764217     
  0.477787755934756       0.487731940440383      -0.997082423251310     
   1.00911413848819       -1.56206244110351       -1.25720929666900     
  0.830132967546063      -0.140038698009046        1.03880720147267     
  -2.98118494081294       0.886426503298980        1.84385580840812     
  0.142912564940974        1.69564671274772      -0.148471036548062     
  0.689400554493621       -2.01812234650262        1.39839383608341     
  0.960237809462574       0.884837972383636      -0.566333441515639     
   1.57525963417264      -0.299053099614328       0.593649355560033     
 -0.211664908609366      -0.330561781799536       0.468473081757875     
 -0.407832794388754       0.596559434995885       0.940116097022732     
  0.685508691539600       0.215990418615410      -0.473468703692200     
 -0.176003957405459      -0.218234956919206      -0.788259665169713     
   1.00002745947177       0.584750632655496      -5.417413323042521E-002
  -1.35473609743377      -0.753791904218327        1.27859418459839     
  0.232727033345197       0.736340857886798       0.468045636007183     
  0.244190629836338      -0.725148561544441      -3.140660982407667E-002
  0.679462707199305        1.79219289491545        1.08579974347638     
 -0.282458389577794       -1.50875761334061        1.02694577839924     
 -0.881680527395652      -0.739108085937789      -0.386499655184908     
 -9.310887006284199E-003  0.225401938882302      -0.308452108630554     
 -0.151188958091266       0.373963018267467      -0.677351775123781     
  -1.12188269755993      -0.402292716325972      -0.832358312611633     
 -0.405385736617010      -0.666095393933920       0.353001389639641     
 -6.155707022781712E-002  -1.81656694105325       0.911458323335553     
   2.15682671394870       0.834747054720557       0.245698115587942     
  0.237098686902199       5.141129133895776E-002 -0.759816846585777     
   1.89450624017055      -0.224560306569380       -1.16150918599800     
 -3.624129938394344E-002   1.37571063511909      -9.809675746133953E-002
 -0.289911628954998       0.122724690159179       -1.22849623353107     
 -0.320896505642603       -1.63022227432956       9.157215337201936E-002
  -1.32103478357476      -0.418384059036034       -1.54255502606504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.8026983222750        15.5535363123508        4.60222919944854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.5277189495130       -11.9194128929373       -6.16788554686019     
**************************************************
     Configuration num.    747
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.515756606388264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20230637185794      -0.222695374295008       0.115554306940353     
  4.787049947251409E-002   7.74582336385602       0.191334087251739     
 -4.058129209681104E-002 -4.420001657115543E-002   7.81106692425952     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50119945435263        3.79409198355422        6.25464720847037     
   1.45507316593636        3.53918888758080        6.35029231790732     
   4.90817162785789      -3.430006246441777E-002   6.12950924725683     
   5.54944828055132        3.34105970081055        2.45578927836841     
  0.992597830101624        7.45746740130753        6.20254219077640     
   1.44652359350383        3.43363641754180        2.20768289888815     
   5.20982376222667        7.17599537429820        2.75246351351333     
   1.05742515517542        7.50130275221645        2.34979803503433     
   7.35051946265235        5.46290927385232       0.451740350233262     
   3.27948717672079        5.56973395493410       0.460144656711567     
   7.31364746167960        1.74101431753582       0.392486643077328     
   3.23340339433926        1.75410017367003       0.339552500129318     
   7.62005716139091        5.10664235616763        4.29441559199326     
   3.12070945482923        5.50507473728124        4.43313311266607     
   7.31191266028016        1.65592357473013        4.28139916927560     
   3.11417830616836        1.65092604151660        4.24550346641087     
   7.55252787597052        5.14289231253802        6.24708986744974     
   7.66426536946054        3.58121650336812       0.901417924268232     
   5.40911112691290        5.53128384846022        8.00985322639982     
   3.06097801605889        5.74289264872818        6.30833524456354     
   3.49725078660548        3.71878136096155       0.174010756303539     
   1.28352971300423        5.64999029532495       0.574667062380896     
   7.84366536890916        1.95815300008333        6.42888927454766     
   7.48439078288095        7.30622580961508       0.344360392773847     
   5.30003048458523        1.99311080920815        7.85513693562302     
   2.75378177909262        1.31240052202722        6.21258926038623     
   3.57010807404339        7.57014985423206       0.553322279330535     
   1.21567893017710        1.74877555914446       0.751023444228823     
   7.31512767922841        5.98144173591452        2.59366249705246     
   7.50880017460875        3.42847853123984        3.84224886457773     
   5.27572291845608        5.53253527750317        4.61327006972859     
   3.33826523291803        5.45398077252949        2.35923764995496     
   3.02395763210738        3.47942723994454        4.24921453994317     
   1.36241567132151        5.94952540475878        4.14957327011989     
   6.73523244526684        1.31124615701315        2.36078024458657     
   6.96745222204263       1.624438639555907E-002   4.58368831978057     
   5.12860909438591        2.14288382228957        4.61955345295766     
   3.59214024902784        1.69355120545231        2.26302567725188     
   3.21205198509865        7.37691197285428        4.43731763115801     
   1.04811595496796        1.54371369073399        4.12828806789961     
==================================================
     Total energy (eV)
--------------------------------------------------
  -293.068932782306     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.499377873973513       0.230110322789243       0.633698119280579     
  2.110331010530376E-002  0.523106657801501      -0.144774474671713     
  0.325734076087069      -0.851768910842285        1.06011750524797     
  -1.99751657127567       0.256568144555722       -1.14178386069697     
 -5.942006959416100E-002  0.108669256671916       0.240980098694290     
  0.445618249766408        1.45020092366745       0.821841423750707     
 -0.179403780446711       0.345904032648120       -1.01424299068290     
  0.398883842753526      -0.187332170135022      -0.727858595277870     
  0.482888294748551       0.571815028412081       0.355972688651295     
  0.236936478319731        1.49469009827215      -0.140720654921760     
  0.307442233280456       -1.43037335616618       0.867798317349513     
   1.66945099814635      -0.671494969777348       0.263411309659232     
 -0.575338094193549        3.34440892659881       0.768297891816415     
   1.68018045359254      -0.245016896328723       -1.00812960177397     
  0.321927059555479       0.920630031979358       0.674632667036393     
  0.247763502714878      -0.507594715617196      -0.205943821996870     
  0.930281870824305      -0.358038540798374      -0.450870403601390     
  -1.32142264533631      -0.143735389198181      -0.168063622218320     
 -0.108062860872799      -0.393891415063493       0.584420553976827     
 -0.228557373621940      -0.629090183543633       0.452551130831233     
  -1.55175381584838       -1.12269689969688      -2.371509448805976E-002
  7.712464187209896E-002  3.213010306005567E-002 -1.227533572656840E-002
 -0.787390825835453      -0.224592320814377      -0.928644496020167     
  0.409588673180470        1.45942467169333      -0.668199338143183     
  0.524792978136806      -0.728405970281760      -0.235733545754306     
  0.238955083375749        1.35786052342791       0.166700395120704     
 -0.220813643032229      -0.347854302298189       0.359642763343783     
  2.028330900177207E-002 -0.226520508056082      -0.475682097618108     
 -0.496352843208646       -1.12607823460273       7.045424174200940E-002
  0.586111018735728      -0.561961763422564       0.197327011759534     
 -0.201733613097696      -0.442603273867872      -0.650816370749909     
  0.480673711963119      -0.503156195536555       0.534507402083907     
 -0.891719983470115        1.35150569913896       0.875245592712502     
  -3.10662988550010       -1.41308984954012       0.345159780211902     
  0.880476586392481       0.335690889678562      -0.724161171339409     
 -0.577002781614727       -2.76937671512250        1.16802732942882     
  0.794951571663396       -1.35121551898162      -0.372295091192533     
 -0.160244427044632       0.303510604167545       0.540606719147744     
   1.46703724331316        2.37611857157149      -0.705269270758431     
  0.415572116313640      -0.216358375051807       -1.18303200240411     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -67.8683046588289        8.28712585800966       -29.4023393490868     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3453346679944       -6.51929932902390        2.47390253805500     
**************************************************
     Configuration num.    748
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.515756606388264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12947985768208      -0.196299664053862       0.242477155483042     
  4.822673841471404E-002   7.58501410531125      -7.429606588292624E-002
 -4.150480914738209E-002 -4.520588570074231E-002   7.98882502688543     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58919999626091        3.54880317865267        5.78707370876826     
   1.64083278877426        3.73171577757970        5.69325022772117     
   5.61635862904888       2.785610544218269E-002   5.83304682998726     
   5.74477712733662        3.39371758288083        1.77078812590262     
   1.53142733150983      -1.881429405546457E-002   5.95646393504286     
   1.80789868651010        3.62444886414567        1.89048458221043     
   5.57162289207843      -0.124056489203706        1.62600517422076     
   1.54944601340940        7.46029483976155        1.62361635839558     
   7.71269991807156        5.37679238794779        7.72684630815454     
   3.54419708520235        5.65838873595611        7.68854869928546     
   7.63398162824190        1.69889455833752        7.78848525731411     
   3.55605328111480        1.82870790652538        7.67203912109257     
   7.58477080288520        5.52840082508615        3.48746480288259     
   3.69635356161601        5.75719321737361        3.71288279353202     
   7.78392217070958        1.69125288515424        3.76618975822669     
   3.63717408985479        1.75956363947199        3.76044618335925     
   8.12464260788013        5.49096903739999        5.77464067138208     
   7.38279627922870        3.59830867117228        7.88888663851840     
   5.50075015306615        5.93008135557217        7.35764887887907     
   3.38423438225050        6.01374797369706        5.75321664957491     
   3.66527768555642        3.83630010407492        7.24045701193905     
   1.52399022592425        5.60647392778505        7.87365005952259     
   7.63643063251822        2.23788555806630        5.67441358140684     
   7.74923639017619      -0.177396186759608        7.61561659988469     
   5.61845015638556        1.58159529412757        7.81885815946885     
   3.32497881429560        1.62264468018881        5.72528268278142     
   3.15060633512714      -9.193086915499808E-002   7.88811943839531     
   1.48043815721296        1.92334535220045        7.68574455498952     
   7.44608540838694        6.22455108001548        1.58596179705278     
   7.41977366352253        3.66720501642911        3.27820487507916     
   5.62993636958029        5.88878734435946        4.01291692625370     
   3.90260454224648        5.54513413168911        1.64516681877343     
   3.88860679249188        3.65303361761985        4.09339363791445     
   2.02745274461072        5.25224006606312        3.38720027719007     
   7.67540500321939        1.48706415267195        1.72271972077156     
  0.347169818368571        7.33532170014907        3.58108068422942     
   5.71797182551457        1.69016820514506        3.77466724027850     
   3.68362984584643        2.07196587642785        1.88507691939354     
   3.24235475075679        7.47977359756615        3.59314417365707     
   1.62329818416725        2.05634683109801        3.64210952023856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.668088411956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.486351284536000E-002   1.59896151472453      -0.685872680587171     
  0.445782324230808       0.819707209239982      -0.268807808680402     
 -0.227996343407760       -1.40440476690830      -0.201013549642434     
 -0.690640974031516       0.897114185561123       0.349684732953858     
  0.304711915374064      -0.771566294299439       -1.57583252979367     
  2.680397199856186E-002  0.153758417158617       -1.23666981197665     
 -0.834603642178873      -0.391921857287830       0.123728001425350     
  0.252005839304352       0.362392447859007      -0.484280219271440     
 -0.589523885829633        2.34319534892824      -0.277552847465109     
 -2.273544211267203E-002  0.177604861150289       -1.05857670710336     
  0.301418351469024       0.146467028146650      -7.303402915856508E-002
  -1.07735303799875      -0.337136852174771       7.693029126145964E-002
  0.604391253509861       0.810704564815553        2.89633038671941     
   1.01083257612561      -0.754701196919520       0.654478926113330     
 -7.590228757849782E-002  0.203809758556942      -0.551108954341546     
 -0.891935140818364      -0.293319423752900       0.808725326817996     
 -0.430363817781623       -1.60987557763684      -5.373118117873960E-002
  0.198450333386461      -0.160252493293177       0.467829729207011     
  0.915285586555269      -0.590137064083466       0.454059884385353     
  6.465330587862674E-003 -0.367499320816074      -0.563132340627435     
  0.473855629286886       -2.02098781006312        1.00086481966319     
 -0.166067116974252       -1.04351181298833       0.392068722206719     
  3.037594160087601E-002  -1.47527835917711       0.358308605976738     
 -0.402683589841598       0.631696335707208      -0.930850999424826     
 -0.958696697951987       0.284759108215513      -0.379032862311429     
   1.21130279914160       0.219511073643008       0.405131015223118     
   1.38955821560275        2.06751588226462       0.921344602993674     
  0.624846170614271       0.827923583356582      -0.110383526741778     
  0.239563498602261       -2.36790201343030       0.916079237037456     
  0.560888585002317       0.243177150398775       3.959890411716528E-002
   1.05208702962416      -0.150742398307662      -0.455010870804079     
  0.676237877742483      -0.511509189892180      -7.643109315369373E-002
  0.549257272694051       0.120331309746130      -7.568094828594077E-002
  -3.15379784027927      -0.812443873992809      -0.192767723887287     
 -0.186351919585971       0.240356190155207        1.42843563425838     
  -1.93741143920093        1.43479231414732       0.489276467781202     
  0.493044290947745      -0.877075492648207      -1.074645216643027E-002
  0.364847050084808      -5.878203551151968E-002  -1.79829671038789     
   1.09000293768334        1.77238657563354      -0.612230315154026     
  -1.09903877402493       0.652703598899102      -0.112442352605570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.9219103377653        5.25163275896670       -43.9055082929275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.80359034552278        13.2821183992167       -17.6087179430729     
**************************************************
     Configuration num.    749
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.515756606388264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82388042464880       0.300463442544244      -0.219974748066737     
  5.086995911793383E-002   8.13665064894696       8.778684107524742E-002
 -4.086576587208370E-002 -4.450985750890752E-002   7.86582229500955     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56982910471364        4.41157573337504        5.38241684595661     
   1.92133267389665        3.95855747380742        5.27476515078445     
   5.57391840363802       0.379693948231935        5.34654942157694     
   5.38415212344536        4.32237498978846        1.18587791763601     
   1.75921881059445       0.276614673150747        5.18821139239921     
   1.22451824729627        3.85326654624125        1.35683811778274     
   5.41345825666175        8.24226678765803        1.36351788063185     
   1.66729156026252        7.98310979686698        1.46376920803310     
   7.46799842929043        6.33933129647910        6.94541857445066     
   3.53189074518024        6.18216018818986        7.11903884741641     
   7.45573969436687        2.31699157736685        6.99409329126069     
   3.59505018844868        2.02729534181228        7.48416182042858     
   7.75807767747428        5.95135293554138        3.04711204957270     
   3.70822673850815        6.24352150841131        3.41002546162842     
   7.56963706003019        2.12263540767213        2.97449976151209     
   3.56993727814662        2.16396984215560        3.28192179264257     
  8.797033946954670E-002   5.14903023068390        5.45886805183753     
   7.16179470861766        4.41406327879043        7.38716104514677     
   5.61824800355199        6.73947187223732        7.04282477516509     
   3.64789399905672        6.27707363779707        5.16041189965528     
   3.96883073974954        4.14578914528881        7.09455746231351     
   1.66858024734533        5.83908947635038        7.27222513988549     
   7.12041754749377        2.79888416532137        5.10484590226166     
   7.61110722634035        8.36577739461224        6.73966722334449     
   5.60486270200501        1.93258130578064        7.54589283412036     
   3.79650786358676        1.87439364048944        5.44252918408832     
   3.19596433530779       0.118229178833434        7.32177354177583     
   1.60786496346876        2.17336582174298        6.88920005207927     
   7.44766837005411        6.52060062556065        1.31303774242163     
   7.56135508547442        4.13240169001026        2.72123226800170     
   5.62531437934557        6.43893641638915        3.47522136010223     
   3.76389833931712        6.27817142163480        1.31886343670149     
   3.91109198864937        4.18302194879531        3.51336304122740     
   1.65987979100768        6.08764110889146        3.50342625716294     
   7.68985880345227        1.94892402006842       0.983127376909281     
  3.780315514055191E-002 -5.118924334871521E-003   3.68002410403748     
   5.49392411100149        1.94431709819815        2.97323894770249     
   3.41659097437144        2.71966009074097        1.27136813029038     
   3.37352391578338       0.187689148674890        2.95012788065101     
   1.52381426235127        2.25155911860902        3.54513441209120     
==================================================
     Total energy (eV)
--------------------------------------------------
  -292.059339400861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.593909461318342       0.386927880775635       -1.27584470513029     
  0.230551058346174       0.590364311409439       0.521109458149486     
  0.482186895069345       0.196845923233257       -1.10806174969344     
 -0.301213617467409      -0.231698739217657       0.930856060788968     
 -0.194620098300877      -0.832575757665852       0.892947574186199     
   1.47951943911860       0.624616618543642       -1.87550171247216     
  0.812333945406173      -0.460794227540167       0.347534679351714     
 -0.743971545456882      -0.965155630320596      -0.712002621573536     
   1.64045729461860      -0.104046028539354       0.802297341087237     
  0.619442866486432       0.288089880798214       0.732140992284320     
 -0.478456822878548      -5.354975441667990E-002 -0.781479598672025     
 -0.403985376307665        1.08397127216096       -3.59279835807213     
  -1.55764981490166        2.64768602806866        3.30038732661795     
 -0.229288529351057      -0.711082201459907       -2.11129648626899     
  -2.15160671862061       0.816429417225266        1.27028085987443     
   1.18773213755811       0.810419335283939      -0.538418558879928     
  -1.97322666815576        1.74038864442393       -1.16924546842920     
 -0.281473473201384       -1.24153481160680        1.03175805337432     
  -1.01878922487850      -0.830034546874807       3.641892239618615E-002
 -0.739653666612926       0.817014008616093        3.08452350393508     
 -0.414624328089466       0.425138608708682      -0.206792551618975     
  9.345939559017190E-002 -0.181001471050969       0.648682058516080     
  0.712551922634041       -2.30790454507098       0.464268147849915     
  0.883671890698458      -0.185326649916746      -0.511759738878496     
  -1.39447766584155      -0.200585095811695      -0.290694308979345     
 -0.129653617127639       0.154823106675012       -1.38619892686247     
  5.329076863938068E-002 -0.543661347850523       0.837970362968455     
 -0.376362143173829       0.383572264609997       0.790580402368260     
  0.348781130734397       0.503680319930582       -1.30530404718047     
  -1.90485990753372      -0.210883137012006      -0.244352564394220     
  0.536424229222108      -8.035972857364765E-002 -0.471469784652049     
  0.231575306583869      -0.336060097647911      -0.131768560683147     
 -0.425649069920522      -0.342796574336331       3.944839260064159E-002
   1.56013808695823      -0.449864681925273       -1.45428178353091     
   1.77650409032876      -0.317513777511753        1.71105056875069     
 -0.728256885446764       0.392019940570439      -0.644054934610813     
  0.482084144915411      -0.176504395181938      -0.211405404768588     
 -0.436097708456918       -1.12983150702552        2.25514560640526     
 -8.031516080180189E-002  0.317508934795081       0.290512591650477     
   2.25653126974977      -0.281315449156121       1.577330969251377E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8917224834594       -59.4777788304882       -34.5007321888649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.4663934178035        2.17779741075622        20.8413255181686     
**************************************************
     Configuration num.    750
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.515756606388264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84847700915891      -4.926526914718000E-002 -7.326112060317837E-002
  4.929350815101331E-002   7.86962305658335       6.688278821573604E-002
 -4.190710479180517E-002 -4.564405494649966E-002   8.06625869250776     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07617912007676        4.02553098944571        5.01312500674208     
   2.95936325334227        4.19712222865450        5.56314832063247     
   6.99861740358705       0.300887280844157        5.02177412292803     
   6.74179628572609        3.82306558138737       0.911766470295443     
   3.31480381537111        7.60361471103126        4.91016726758094     
   2.94554644001341        4.18523982739777        1.53615147629633     
   7.05683501793410       0.166798023745869       0.931416358686554     
   3.16052051726971       5.430193369306632E-002  0.643258020513056     
  0.968479910576339        5.93724409471192        7.11745315827042     
   5.00065022168297        6.04380421414979        7.10277209696575     
   1.02662959435707        2.19242021745773        6.98855569568282     
   4.81337122798122        2.00480466709993        6.99142382743674     
   1.09877231941972        5.93976245626189        2.99932187285049     
   5.06640159090193        5.88504408893141        3.14501184881466     
   1.11463104286180        1.98198076166701        3.13450475965174     
   4.79416049862797        2.11250563113116        3.36124356588987     
   1.00115229367202        5.75792464889802        4.93486995023715     
   1.61418966435170        3.98600503645828        7.38376383196126     
   6.83470485902629        5.33462990473368        7.31337726541411     
   5.37339644324094        5.92136224885615        5.30741475409223     
   4.72418881501335        4.02525991334559        7.40856052936163     
   3.09093401646878        6.33797332311202        6.83007396512844     
  0.966857931729716        2.60632053009081        5.01177502198801     
  0.420733302605357       0.160722367438929        6.94332721039944     
   6.95131306435231        2.54598560080711        7.01468192911257     
   4.74362541900032        2.50168011996017        5.28985540757201     
   5.49704734825993      -2.443146435805238E-002   6.79766676419750     
   2.89675293012788        1.66742069122996        6.94926479365770     
   1.59475252554321        6.28771910769050        1.13812508688488     
  0.980001271715710        4.03297271759163        2.63472205705954     
   7.04000934598963        6.06542529404304        2.88548236367120     
   5.15001077142693        6.22612957934379        1.14369495515062     
   5.03352740802817        4.00307927032289        2.89512028816648     
   2.99767572488354        5.91840587399758        3.22535858312906     
   1.17790469727608        1.75015351830055        1.08917192562502     
   1.08004241505556       8.706493940634207E-002   3.28328994708509     
   6.99603960803329        1.80106680351601        3.02305166725799     
   5.11344078648119        1.46070692551870       0.741305506498885     
   5.11366716553287       8.091530279627386E-002   3.57178640436290     
   3.05140821605990        2.07815718490258        3.31413880488073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -291.902396199126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.38486995083208       0.975797876301882      -0.221562555663101     
   1.11024738223248       -1.26984816055036      -0.900019821152393     
  0.412524045053484       -1.01513965717102       -1.30596505636898     
  0.225025718685625       0.600961159698972       0.960626974221830     
  -1.70319740117672        2.05254202711249       0.190842683702322     
  0.226100400151261      -0.792749882855591       -1.59630006535348     
  9.734090126906303E-002 -0.875156333558515       0.542994335158015     
 -0.392185877385809       0.766256232873400       0.761260126072529     
  0.222060114912842       0.978557926928756       0.512627163477943     
   2.17007954646703       -1.88046504632745        1.48802694897181     
  0.329728048532778       -1.58505885396393        1.41575412623344     
   1.30096771867219      -0.433794046154150        1.49887469495389     
  -1.09340342655920        1.66775810038979       0.612850909526517     
   2.28062308966718        1.66407269759936       -1.01854669377809     
  6.642522734973601E-002  0.372546727669513       -1.15233426182006     
   2.80210212629764       -1.36258546433587      -0.767487410757807     
 -0.309226842568130      -0.403465688489037        2.51704299546156     
  -1.08482265132949        1.09689230614302       0.109343554880017     
   2.71572863848403        1.12351084349719      -0.440698372870181     
  -1.22110216132917       -1.02772988030966       -2.58511436141071     
  -1.49998899817418      -9.309003497175164E-002  0.576323153086318     
  -1.23017843324368       0.136016301595912       0.384461603759460     
  0.455887368647517      -0.901077289199312        1.20444825868326     
   1.50225348574390       -1.10248256120771       0.528123043459879     
  0.186685587006563      -0.929706696348205      -0.441507934434502     
  0.688511448357360       0.487704537978936       -2.77817800596531     
  -1.40689413951992        1.24873798253721       0.413509852458732     
  3.616874292080437E-002 -0.333887499477002      -0.339729778262204     
  -1.42583685756999      -0.594439312214593       -1.64117439879162     
 -0.597057926800140      -0.409838787870184       0.269248429452206     
 -0.215853584983197      -0.854851985161927       4.169457873096399E-002
  -1.45889564380560       0.181601730930725      -0.170302320473618     
 -3.947061073221468E-002 -0.559011786545303       4.546474241995041E-002
   1.90982132189030      -0.540355518047763       0.654567772499301     
  5.035487622528002E-002  8.154685770947678E-002 -0.250728711044481     
  0.368801319354124      -6.237560601085265E-002  0.783212714364772     
 -0.688699035323657        1.28991967503387       4.263250547267679E-002
 -0.541853973259511        1.61891708208632        1.34314485581588     
  -1.34753171440849       0.372790701236688      -0.654877406794703     
  -1.54587571513814       0.326921788425222      -0.635485184242984     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7597682213031       -15.6994614278135       -22.1069044234265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.09889271399370       -1.99945160017928       -4.10356068788933     
